Results
[
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.3676894828677177,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.367689482867718e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2733776563678445,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.244529152081657e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_418978237058_005-1562792144-tr",
"path": "tr/TE_201065028814_007-and-MO_418978237058_005-1562792144-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_418978237058_005-1562792144-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"short-id": "MO_418978237058_005",
"kimid-prefix": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"kimid-typecode": "mo",
"kimid-number": "418978237058",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"type": "mo",
"kimnum": "418978237058",
"version": 5,
"shortcode": "MO_418978237058",
"kimcode": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"path": "mo/EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"approved": true,
"_id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Michael I. Baskes",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"description": "EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated 2007-11-30. The .fs form of the file stored in LAMMPS does not take advantage of the generality of the Finnis-Sinclair format, and stores identical copies of the electron density functions so that the potential reverts to the simpler .alloy EAM form. Only the .alloy form is stored in OpenKIM.",
"doi": "10.25950/3ea7788d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J E Angelo and N R Moody and M I Baskes",
"doi": "10.1088/0965-0393/3/3/001",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "3",
"pages": "289--307",
"recordkey": "MO_418978237058_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Trapping of hydrogen to lattice defects in nickel",
"volume": "3",
"year": "1995"
},
{
"author": "M I Baskes and Xianwei Sha and J E Angelo and N R Moody",
"doi": "10.1088/0965-0393/5/6/007",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "651--652",
"recordkey": "MO_418978237058_005b",
"recordtype": "article",
"title": "Correction: {T}rapping of hydrogen to lattice defects in nickel",
"volume": "5",
"year": "1997"
}
],
"species": [
"Ni",
"Al",
"H"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005",
"created_on": "2019-07-09 14:23:13.356143",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_418978237058_005-1562792144-tr",
"created_on": "2019-07-10 15:56:27.109505",
"dependencies": []
},
"created_on": "2019-07-10 15:56:27.109505",
"inserted_on": "2019-07-10 21:53:57.745378",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.14747731089592,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.14747731089592e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3070158706451624,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298423512562237e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_123629422045_005-1562792146-tr",
"path": "tr/TE_201065028814_007-and-MO_123629422045_005-1562792146-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_123629422045_005-1562792146-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"short-id": "MO_123629422045_005",
"kimid-prefix": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "123629422045",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "123629422045",
"version": 5,
"shortcode": "MO_123629422045",
"kimcode": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"path": "mo/EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"approved": true,
"_id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/7cd2a6ab",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_123629422045_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v005",
"created_on": "2019-07-09 14:23:13.700136",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_123629422045_005-1562792146-tr",
"created_on": "2019-07-10 15:56:32.401389",
"dependencies": []
},
"created_on": "2019-07-10 15:56:32.401389",
"inserted_on": "2019-07-10 21:54:05.063577",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.064612179994583,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.064612179994583e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.133447799549,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.020336806934613e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_042691367780_000-1562792146-tr",
"path": "tr/TE_201065028814_007-and-MO_042691367780_000-1562792146-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_042691367780_000-1562792146-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"short-id": "MO_042691367780_000",
"kimid-prefix": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"kimid-typecode": "mo",
"kimid-number": "042691367780",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"type": "mo",
"kimnum": "042691367780",
"version": 0,
"shortcode": "MO_042691367780",
"kimcode": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"path": "mo/EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"approved": true,
"_id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Nb.html#Nb-Ti-Al)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the phase. A second interatomic potential was developed for the Nb-Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al and Ti potentials used here are the same as those used in our previous work to derive Ti-Al potentials based on TiAl. This allows the use of the present potentials in conjunction with those previously derived interactions to study ternary Nb-Ti-Al alloys. The potentials were used to calculate the heats of solution of Al and Ti in Nb, and to simulate the orthorhombic phase.",
"doi": "10.25950/3eacab42",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Farkas, Diana and Jones, Chris",
"doi": "10.1088/0965-0393/4/1/004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "1",
"pages": "23",
"recordkey": "MO_042691367780_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
"volume": "4",
"year": "1996"
}
],
"species": [
"Nb",
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000",
"created_on": "2019-07-09 14:23:13.748135",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_042691367780_000-1562792146-tr",
"created_on": "2019-07-10 15:56:36.121307",
"dependencies": []
},
"created_on": "2019-07-10 15:56:36.121307",
"inserted_on": "2019-07-10 21:54:14.660817",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1655368745327,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.1655368745327e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 1.5632451360448227,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 2.50459480955033e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_411692133366_000-1562792146-tr",
"path": "tr/TE_201065028814_007-and-MO_411692133366_000-1562792146-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_411692133366_000-1562792146-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"short-id": "MO_411692133366_000",
"kimid-prefix": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"kimid-typecode": "mo",
"kimid-number": "411692133366",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"type": "mo",
"kimnum": "411692133366",
"version": 0,
"shortcode": "MO_411692133366",
"kimcode": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"path": "mo/EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"approved": true,
"_id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This effective medium theory (EMT) parameter file for Al (Al_jnp.eam) was obtained from the LAMMPS distribution and is dated 2007-06-11. The file header cites a 1987 PRB paper by Jacobsen, Norskov and Puska.",
"doi": "10.25950/5a2827f4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Jacobsen, K. W. and Norskov, J. K. and Puska, M. J.",
"doi": "10.1103/PhysRevB.35.7423",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "7423--7442",
"publisher": "American Physical Society",
"recordkey": "MO_411692133366_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic interactions in the effective-medium theory",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.35.7423",
"volume": "35",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EMT potential (LAMMPS cubic hermite tabulation) for Al developed by Karsten, Norskov and Puska (1987) v000",
"created_on": "2019-07-09 14:23:14.364121",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_411692133366_000-1562792146-tr",
"created_on": "2019-07-10 15:56:39.253239",
"dependencies": []
},
"created_on": "2019-07-10 15:56:39.253239",
"inserted_on": "2019-07-10 21:54:22.980214",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1303981840610504,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.130398184061051e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.275786538494722,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.248388606707602e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_019873715786_000-1562792147-tr",
"path": "tr/TE_201065028814_007-and-MO_019873715786_000-1562792147-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_019873715786_000-1562792147-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"short-id": "MO_019873715786_000",
"kimid-prefix": "EAM_Dynamo_LiuAdams_1998_AlMg",
"kimid-typecode": "mo",
"kimid-number": "019873715786",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuAdams_1998_AlMg",
"type": "mo",
"kimnum": "019873715786",
"version": 0,
"shortcode": "MO_019873715786",
"kimcode": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"path": "mo/EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"approved": true,
"_id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg). Note: The parameter file was modified replacing Fortran double precision notation with standard exponential notation.",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al.",
"doi": "10.25950/3f4d32ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y. and Adams, J.B.",
"doi": "10.1016/S1359-6454(98)00038-X",
"journal": "Acta Materialia",
"number": "10",
"pages": "3467 - 3476",
"recordkey": "MO_019873715786_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Grain-boundary segregation in Al\u201310%Mg alloys at hot working temperatures",
"volume": "46",
"year": "1998"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000",
"created_on": "2019-07-09 14:23:14.432120",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_019873715786_000-1562792147-tr",
"created_on": "2019-07-10 15:56:43.349149",
"dependencies": []
},
"created_on": "2019-07-10 15:56:43.349149",
"inserted_on": "2019-07-10 21:54:30.578679",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1480164602398872,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.148016460239887e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.303258152123481,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.292402983799251e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_020851069572_000-1562792148-tr",
"path": "tr/TE_201065028814_007-and-MO_020851069572_000-1562792148-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_020851069572_000-1562792148-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"short-id": "MO_020851069572_000",
"kimid-prefix": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"kimid-typecode": "mo",
"kimid-number": "020851069572",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"type": "mo",
"kimnum": "020851069572",
"version": 0,
"shortcode": "MO_020851069572",
"kimcode": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"path": "mo/EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"approved": true,
"_id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"content-other-locations": "http://enpub.fulton.asu.edu/cms/potentials/main/main.htm",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Cu system developed by Liu et al. (1999). The potential was used to study electromigration in Al-Cu interconnects.",
"doi": "10.25950/2dd77629",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y and Liu, C.-L and Borucki, L.J",
"doi": "10.1016/S1359-6454(99)00186-X",
"journal": "Acta Materialia",
"number": "11",
"pages": "3227 - 3231",
"recordkey": "MO_020851069572_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A new investigation of copper's role in enhancing Al\u2013Cu interconnect electromigration resistance from an atomistic view",
"volume": "47",
"year": "1999"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Liu et al. (1999) v000",
"created_on": "2019-07-09 14:23:14.444119",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_020851069572_000-1562792148-tr",
"created_on": "2019-07-10 15:56:47.933048",
"dependencies": []
},
"created_on": "2019-07-10 15:56:47.933048",
"inserted_on": "2019-07-10 21:54:38.490513",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2226714491844177,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.222671449184418e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.81280882074536,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 6.108793152178235e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_338600200739_000-1562792149-tr",
"path": "tr/TE_201065028814_007-and-MO_338600200739_000-1562792149-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_338600200739_000-1562792149-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"short-id": "MO_338600200739_000",
"kimid-prefix": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"kimid-typecode": "mo",
"kimid-number": "338600200739",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"type": "mo",
"kimnum": "338600200739",
"version": 0,
"shortcode": "MO_338600200739",
"kimcode": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"path": "mo/EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"approved": true,
"_id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Sm)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Finnis-Sinclair potential for the Al-Sm system developed by Mendelev et al. (2015) in EAM format. This is a semi-empirical potential for the Al90Sm10 alloy. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al\u2013Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010\u2009K\u2009s\u22121, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8centerdot1013\u2009K\u2009s\u22121. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.",
"doi": "10.25950/2ef556c6",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mendelev, M I and Zhang, F and Ye, Z and Sun, Y and Nguyen, M C and Wilson, S R and Wang, C Z and Ho, K M",
"bib": "http://dx.doi.org/10.1088/0965-0393/23/4/045013",
"doi": "10.1088/0965-0393/23/4/045013",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "4",
"pages": "045013",
"recordkey": "MO_338600200739_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Sm"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Mendelev et al. (2015) v000",
"created_on": "2019-07-09 14:23:15.080105",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_338600200739_000-1562792149-tr",
"created_on": "2019-07-10 15:56:59.660791",
"dependencies": []
},
"created_on": "2019-07-10 15:56:59.660791",
"inserted_on": "2019-07-10 21:54:49.896528",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2384073138237,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.2384073138237e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3088330409262374,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.301334940302588e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_106969701023_005-1562792150-tr",
"path": "tr/TE_201065028814_007-and-MO_106969701023_005-1562792150-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_106969701023_005-1562792150-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"short-id": "MO_106969701023_005",
"kimid-prefix": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"kimid-typecode": "mo",
"kimid-number": "106969701023",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"type": "mo",
"kimnum": "106969701023",
"version": 5,
"shortcode": "MO_106969701023",
"kimcode": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"path": "mo/EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"approved": true,
"_id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Mikhail I. Mendelev",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "Finnis-Sinclair potential developed by Mendelev et al. (2008) designed to simulate solidification in Al.",
"doi": "10.25950/c7946b4e",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": " M.I. Mendelev and M.J. Kramer and C.A. Becker and M. Asta",
"doi": "10.1080/14786430802206482",
"journal": "Philosophical Magazine",
"number": "12",
"pages": "1723--1750",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_106969701023_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid {Al} and {Cu}",
"volume": "88",
"year": "2008"
}
],
"species": [
"Al"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Al developed by Mendelev et al. (2008) v005",
"created_on": "2019-07-09 14:23:15.720091",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_106969701023_005-1562792150-tr",
"created_on": "2019-07-10 15:57:02.684725",
"dependencies": []
},
"created_on": "2019-07-10 15:57:02.684725",
"inserted_on": "2019-07-10 21:54:53.635591",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2866420298814774,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.286642029881478e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2789420856261,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.253444350547329e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_109933561507_005-1562792151-tr",
"path": "tr/TE_201065028814_007-and-MO_109933561507_005-1562792151-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_109933561507_005-1562792151-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"short-id": "MO_109933561507_005",
"kimid-prefix": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"kimid-typecode": "mo",
"kimid-number": "109933561507",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"type": "mo",
"kimnum": "109933561507",
"version": 5,
"shortcode": "MO_109933561507",
"kimcode": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"path": "mo/EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"approved": true,
"_id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential developed by Mishin, Mehl and Papaconstantopoulos (2002) to accurately reproduce properties of the B2-NiAl phase of the Ni-Al system.",
"disclaimer": "This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.",
"doi": "10.25950/46227396",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mishin, Y. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.65.224114",
"issue": "22",
"journal": "Physical Review B",
"month": "Jun",
"numpages": "14",
"pages": "224114",
"publisher": "American Physical Society",
"recordkey": "MO_109933561507_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded-atom potential for {B2}--{NiAl}",
"volume": "65",
"year": "2002"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the B2-NiAl compound developed by Mishin, Mehl, and Papaconstantopoulos (2002) v005",
"created_on": "2019-07-09 14:23:17.360055",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_109933561507_005-1562792151-tr",
"created_on": "2019-07-10 15:57:14.552464",
"dependencies": []
},
"created_on": "2019-07-10 15:57:14.552464",
"inserted_on": "2019-07-10 21:55:06.991831",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2355297207832336,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.235529720783234e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.25751447159889,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.219113528313407e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_101214310689_005-1562792151-tr",
"path": "tr/TE_201065028814_007-and-MO_101214310689_005-1562792151-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_101214310689_005-1562792151-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"short-id": "MO_101214310689_005",
"kimid-prefix": "EAM_Dynamo_Mishin_2004_NiAl",
"kimid-typecode": "mo",
"kimid-number": "101214310689",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_Mishin_2004_NiAl",
"type": "mo",
"kimnum": "101214310689",
"version": 5,
"shortcode": "MO_101214310689",
"kimcode": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"path": "mo/EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"approved": true,
"_id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for the Ni-Al system developed by Mishin (2004) reproducing properties of several phases of this system including pure Ni and Al. During the development, the emphasis was placed on properties of the gamma and gamma' phases. The potential reproduces the Ni-rich part of the Ni-Al phase diagram.",
"doi": "10.25950/58d3fdeb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Y. Mishin",
"doi": "10.1016/j.actamat.2003.11.026",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "6",
"pages": "1451--1467",
"recordkey": "MO_101214310689_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the $\\gamma$ and $\\gamma$'-phases of the {N}i-{A}l system",
"volume": "52",
"year": "2004"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Mishin (2004) v005",
"created_on": "2019-07-09 14:23:16.840067",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_101214310689_005-1562792151-tr",
"created_on": "2019-07-10 15:57:18.760372",
"dependencies": []
},
"created_on": "2019-07-10 15:57:18.760372",
"inserted_on": "2019-07-10 21:55:10.710141",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.305472880601883,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.305472880601883e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.6110108465362964,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.785477155775671e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_137572817842_000-1562792153-tr",
"path": "tr/TE_201065028814_007-and-MO_137572817842_000-1562792153-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_137572817842_000-1562792153-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"short-id": "MO_137572817842_000",
"kimid-prefix": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "137572817842",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "137572817842",
"version": 0,
"shortcode": "MO_137572817842",
"kimcode": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"path": "mo/EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"approved": true,
"_id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mn-Pd)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system. This model is also stored in OpenKIM for the IMD EAM driver, see https://openkim.org/cite/MO_878712978062_002",
"doi": "10.25950/bd7869bc",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Phys. Rev. B",
"pages": "054201",
"recordkey": "MO_137572817842_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v000",
"created_on": "2019-07-09 14:23:18.100039",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_137572817842_000-1562792153-tr",
"created_on": "2019-07-10 15:57:34.596025",
"dependencies": []
},
"created_on": "2019-07-10 15:57:34.596025",
"inserted_on": "2019-07-10 21:55:32.925422",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.208122968673706,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.208122968673706e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3558464040555354,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.37665865157353e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_120808805541_005-1562792153-tr",
"path": "tr/TE_201065028814_007-and-MO_120808805541_005-1562792153-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_120808805541_005-1562792153-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"short-id": "MO_120808805541_005",
"kimid-prefix": "EAM_Dynamo_SturgeonLaird_2000_Al",
"kimid-typecode": "mo",
"kimid-number": "120808805541",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_SturgeonLaird_2000_Al",
"type": "mo",
"kimnum": "120808805541",
"version": 5,
"shortcode": "MO_120808805541",
"kimcode": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"path": "mo/EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"approved": true,
"_id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This EAM model for Al is based on the model developed by Mei-Davenport, which we have optimized to give the correct experimental melting temperature.",
"disclaimer": "This model was developed as a prototype case for the Gibbs-Duhem protocol for optimizing melting points. As such, the melting point was the primary metric for its development. We have shown that the modifications to the original Mei-Davenport potential that we used to optimize T_m did not change the quality of the potential with respect to elastic constants, density, etc., but no systematic study of other properties was performed.",
"doi": "10.25950/d62edb43",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Sturgeon, Jess B. and Laird, Brian B.",
"doi": "10.1103/PhysRevB.62.14720",
"issue": "22",
"journal": "Physical Review B",
"month": "Dec",
"pages": "14720--14727",
"publisher": "American Physical Society",
"recordkey": "MO_120808805541_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
"volume": "62",
"year": "2000"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al optimized for melting temperature developed by Sturgeon and Laird (2000) v005",
"created_on": "2019-07-09 14:23:18.156038",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_120808805541_005-1562792153-tr",
"created_on": "2019-07-10 15:57:37.579960",
"dependencies": []
},
"created_on": "2019-07-10 15:57:37.579960",
"inserted_on": "2019-07-10 21:55:36.702113",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2493847608566284,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.249384760856629e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2944980588373367,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.278367767140164e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_284963179498_005-1562792154-tr",
"path": "tr/TE_201065028814_007-and-MO_284963179498_005-1562792154-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_284963179498_005-1562792154-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"short-id": "MO_284963179498_005",
"kimid-prefix": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"kimid-typecode": "mo",
"kimid-number": "284963179498",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"type": "mo",
"kimnum": "284963179498",
"version": 5,
"shortcode": "MO_284963179498",
"kimcode": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"path": "mo/EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"approved": true,
"_id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Diana Farkas",
"contributor-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"description": "Interatomic potentials of the embedded atom and embedded defect type were derived for the Co\u2013Al system by empirical fitting to the properties of the B2 CoAl phase. The embedded atom potentials reproduced most of the properties needed, except that, in using this method, the elastic constants cannot be fitted exactly because CoAl has a negative Cauchy pressure. In order to overcome this limitation and fit the elastic constants correctly, angular forces were added using the embedded defect technique. The effects of angular forces to the embedded atom potentials were seen in the elastic constants, particularly C44. Planar fault energies changed up to 30% in the {110} and {112} \u03b3 surfaces and the vacancy formation energies were also very sensitive to the non-central forces. Dislocation core structures and Peierls stress values were computed for the \u3008100\u3009 and \u3008111\u3009 dislocations without angular forces. As a general result, the dislocations with a planar core moved for critical stress values below 250 MPa in contrast with the nonplanar cores for which the critical stress values were above 1500 MPa. The easiest dislocations to move were the 1/2\u3008111\u3009 edge superpartials, and the overall preferred slip plane was {110}. These results were compared with experimental observations in CoAl and previously simulated dislocations in NiAl.",
"doi": "10.25950/32f48dd4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Vailh{\\'e}, C. and Farkas, D.",
"doi": "10.1557/JMR.1997.0340",
"journal": "Journal of Materials Research",
"number": "10",
"pages": "2559--2570",
"publisher": "Cambridge University Press",
"recordkey": "MO_284963179498_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Shear faults and dislocation core structures in {B2} {CoAl}",
"volume": "12",
"year": "1997"
}
],
"species": [
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Co-Al system developed by Vailh\u00e9 and Farkas (1997) v005",
"created_on": "2019-07-09 14:23:18.280035",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_284963179498_005-1562792154-tr",
"created_on": "2019-07-10 15:57:40.163903",
"dependencies": []
},
"created_on": "2019-07-10 15:57:40.163903",
"inserted_on": "2019-07-10 21:55:40.305031",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.223809152841568,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.223809152841568e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 2.485804392227262,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.982697681108473e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_149316865608_005-1562792154-tr",
"path": "tr/TE_201065028814_007-and-MO_149316865608_005-1562792154-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_149316865608_005-1562792154-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"short-id": "MO_149316865608_005",
"kimid-prefix": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"kimid-typecode": "mo",
"kimid-number": "149316865608",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"type": "mo",
"kimnum": "149316865608",
"version": 5,
"shortcode": "MO_149316865608",
"kimcode": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"path": "mo/EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"approved": true,
"_id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Jonathan A Zimmerman",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"description": "EAM potential developed by Winey, Kubota and Gupta (Modelling Simul. Mater. Sci. Eng. v 17, 055004, 2009; MSMSE, v 18, 029801, 2010) for shock compression of aluminum at room and somewhat higher temperatures.",
"disclaimer": "Model was fit to room temperature properties and extrapolated, classical (i.e. non-quantum) low temperature properties. The intended application is for shock compression simulations, but validation against shock pressure conditions is limited. The model appears to provide accurate results in the elastic shock regime (i.e. pressure ~ 5 to 10 GPa), as documented in the paper by Zimmerman, Winey and Gupta (Phys. Rev. B, 2011). Behavior at higher pressures and in the elastic-plastic regime is unknown.",
"doi": "10.25950/23542694",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/18/2/029801",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "2",
"pages": "029801",
"recordkey": "MO_149316865608_005a",
"recordtype": "article",
"title": "Thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "18",
"year": "2010"
},
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/17/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"recordkey": "MO_149316865608_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "17",
"year": "2009"
},
{
"author": "Zimmerman, J. A. and Winey, J. M. and Gupta, Y. M.",
"doi": "10.1103/PhysRevB.83.184113",
"issue": "18",
"journal": "Physical Review B",
"month": "May",
"numpages": "7",
"pages": "184113",
"publisher": "American Physical Society",
"recordkey": "MO_149316865608_005c",
"recordtype": "article",
"title": "Elastic anisotropy of shocked aluminum single crystals: Use of molecular dynamics simulations",
"volume": "83",
"year": "2011"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al for shock compression at room and higher temperatures developed by Winey, Kubota and Gupta (2010) v005",
"created_on": "2019-07-09 14:23:18.684026",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_149316865608_005-1562792154-tr",
"created_on": "2019-07-10 15:57:42.751846",
"dependencies": []
},
"created_on": "2019-07-10 15:57:42.751846",
"inserted_on": "2019-07-10 21:55:43.961416",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.195713222026825,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.195713222026825e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3255695908442737,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.328149849294117e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_519613893196_000-1562792155-tr",
"path": "tr/TE_201065028814_007-and-MO_519613893196_000-1562792155-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_519613893196_000-1562792155-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"short-id": "MO_519613893196_000",
"kimid-prefix": "EAM_Dynamo_Zhakhovsky_2009_Al",
"kimid-typecode": "mo",
"kimid-number": "519613893196",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_Zhakhovsky_2009_Al",
"type": "mo",
"kimnum": "519613893196",
"version": 0,
"shortcode": "MO_519613893196",
"kimcode": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"path": "mo/EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"approved": true,
"_id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for Al due to Zhakhovsky et al. (2009). The potential is fitted by stress-matching method up to compression V/V0=0.3, bulk modulus B=81.57 GPa at (P=0,T=0). According to the developer, Vasily Zhakhovsky (VNIIA) (as reported by NIST IPRP), the potential was used in several works related to MD simulations of laser ablation and shock-wave loading, and the potential was designed to reproduce the cold stress curves, the shock Hugoniot, and the melting point with good accuracy.",
"doi": "10.25950/c3a79c52",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhakhovskii, V.V. and Inogamov, N.A. and Petrov, Yu.V. and Ashitkov, S.I. and Nishihara, K.",
"doi": "10.1016/j.apsusc.2009.04.082",
"journal": "Applied Surface Science",
"note": "Proceedings of the Sixth International Conference onPhoto-Excited Processes and Applications(6-ICPEPA)",
"number": "24",
"pages": "9592 - 9596",
"recordkey": "MO_519613893196_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials",
"volume": "255",
"year": "2009"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhakhovsky et al. (2009) v000",
"created_on": "2019-07-09 14:23:18.748025",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_519613893196_000-1562792155-tr",
"created_on": "2019-07-10 15:57:45.695781",
"dependencies": []
},
"created_on": "2019-07-10 15:57:45.695781",
"inserted_on": "2019-07-10 21:55:47.624851",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.3099692463874817,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.309969246387482e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.5462987968768385,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.681797022727239e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_131650261510_005-1562792155-tr",
"path": "tr/TE_201065028814_007-and-MO_131650261510_005-1562792155-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_131650261510_005-1562792155-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"short-id": "MO_131650261510_005",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"kimid-typecode": "mo",
"kimid-number": "131650261510",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"type": "mo",
"kimnum": "131650261510",
"version": 5,
"shortcode": "MO_131650261510",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Xiaowang Zhou",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"description": "An EAM potential for Al developed by Zhou, Johnson and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.",
"doi": "10.25950/ebdd9e47",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Physical Review B",
"month": "Apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_131650261510_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {CoFe}/{NiFe} multilayers",
"volume": "69",
"year": "2004"
},
{
"author": "Zhou, X. W. and Wadley, H. N. G and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"day": "14",
"doi": "10.1016/S1359-6454(01)00287-7",
"issn": "1359-6454",
"journal": "Acta Materialia",
"month": "11",
"number": "19",
"pages": "4005--4015",
"publisher": "Elsevier Limited",
"recordkey": "MO_131650261510_005b",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Johnson and Wadley (2004) v005",
"created_on": "2019-07-09 14:23:19.228014",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_131650261510_005-1562792155-tr",
"created_on": "2019-07-10 15:57:48.195727",
"dependencies": []
},
"created_on": "2019-07-10 15:57:48.195727",
"inserted_on": "2019-07-10 21:55:54.942457",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.3099916577339172,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.309991657733917e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.5463000870039374,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.681799089738714e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_060567868558_000-1562792155-tr",
"path": "tr/TE_201065028814_007-and-MO_060567868558_000-1562792155-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_060567868558_000-1562792155-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"short-id": "MO_060567868558_000",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"kimid-typecode": "mo",
"kimid-number": "060567868558",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"type": "mo",
"kimnum": "060567868558",
"version": 0,
"shortcode": "MO_060567868558",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nThe parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential distributed with LAMMPS (available in OpenKIM, https://openkim.org/cite/MO_049243498555_000).",
"doi": "10.25950/c775fc98",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_060567868558_000a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"url": "http://www.sciencedirect.com/science/article/pii/S1359645401002877",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"pages": "144113",
"recordkey": "MO_060567868558_000b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001); NIST retabulation",
"created_on": "2019-07-09 14:23:19.508008",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_060567868558_000-1562792155-tr",
"created_on": "2019-07-10 15:57:50.619673",
"dependencies": []
},
"created_on": "2019-07-10 15:57:50.619673",
"inserted_on": "2019-07-10 21:55:58.761730",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.288472330570222,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.288472330570222e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.5229574722364734,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.644400098089943e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_049243498555_000-1562792156-tr",
"path": "tr/TE_201065028814_007-and-MO_049243498555_000-1562792156-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_049243498555_000-1562792156-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"short-id": "MO_049243498555_000",
"kimid-prefix": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"kimid-typecode": "mo",
"kimid-number": "049243498555",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"type": "mo",
"kimnum": "049243498555",
"version": 0,
"shortcode": "MO_049243498555",
"kimcode": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"path": "mo/EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nA retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_060567868558_000",
"doi": "10.25950/84f935c7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_049243498555_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_049243498555_000b",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001) v000",
"created_on": "2019-07-09 14:23:19.444009",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_049243498555_000-1562792156-tr",
"created_on": "2019-07-10 15:57:53.655607",
"dependencies": []
},
"created_on": "2019-07-10 15:57:53.655607",
"inserted_on": "2019-07-10 21:56:02.734335",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.121320366859436,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.121320366859436e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2780543407954865,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.252022026534485e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_115316750986_001-1562792159-tr",
"path": "tr/TE_201065028814_007-and-MO_115316750986_001-1562792159-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_115316750986_001-1562792159-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"short-id": "MO_115316750986_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"kimid-typecode": "mo",
"kimid-number": "115316750986",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"type": "mo",
"kimnum": "115316750986",
"version": 1,
"shortcode": "MO_115316750986",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). \n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nNote on the cutoff: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. In OpenKIM the model does not reliably have access to all the species in a parallel simulation, so the cutoff is always set to the cutoff associated with the largest supported atom (in this case Silver).\n\nFor single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n* This model was previously available as MO_118428466217_002. After the change to KIM API v2 the cutoff is handled in a marginally different way, and a new KIM model ID was assigned.",
"doi": "10.25950/485ab326",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_115316750986_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al",
"Ag",
"Au",
"Cu",
"Ni",
"Pd",
"Pt"
],
"title": "EMT potential for Al, Ni, Cu, Pd, Ag, Pt and Au developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.527985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_115316750986_001-1562792159-tr",
"created_on": "2019-07-10 15:57:56.859537",
"dependencies": []
},
"created_on": "2019-07-10 15:57:56.859537",
"inserted_on": "2019-07-10 21:56:06.227842",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.305091217160225,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.305091217160225e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.6671862764827368,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.875480116299246e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_122703700223_003-1562792157-tr",
"path": "tr/TE_201065028814_007-and-MO_122703700223_003-1562792157-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_122703700223_003-1562792157-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"short-id": "MO_122703700223_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "122703700223",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"type": "mo",
"kimnum": "122703700223",
"version": 3,
"shortcode": "MO_122703700223",
"kimcode": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/ad45aa37",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_122703700223_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A v003",
"created_on": "2019-07-09 14:23:20.091995",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_122703700223_003-1562792157-tr",
"created_on": "2019-07-10 15:58:00.955447",
"dependencies": []
},
"created_on": "2019-07-10 15:58:00.955447",
"inserted_on": "2019-07-10 21:56:13.743140",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2355300411581993,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.2355300411582e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2061497644461094,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.136818195378984e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_117656786760_005-1562792157-tr",
"path": "tr/TE_201065028814_007-and-MO_117656786760_005-1562792157-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_117656786760_005-1562792157-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"short-id": "MO_117656786760_005",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"kimid-typecode": "mo",
"kimid-number": "117656786760",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"type": "mo",
"kimnum": "117656786760",
"version": 5,
"shortcode": "MO_117656786760",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Ti)",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al, \u03b1\u2212Ti, and \u03b3\u2212TiAl developed by fitting to a large database of experimental and ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in \u03b3\u2212TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in \u03b3\u2212TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that \u03b3\u2212TiAl is an antisite disorder compound, in agreement with experimental data.",
"doi": "10.25950/d3553497",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_117656786760_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ti-Al system developed by Zope and Mishin (2003) v000",
"created_on": "2019-07-09 14:23:19.724003",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_117656786760_005-1562792157-tr",
"created_on": "2019-07-10 15:58:01.819428",
"dependencies": []
},
"created_on": "2019-07-10 15:58:01.819428",
"inserted_on": "2019-07-10 21:56:17.313923",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1296531558036804,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.12965315580368e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2765635347232918,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.249633491899467e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_623376124862_001-1562792160-tr",
"path": "tr/TE_201065028814_007-and-MO_623376124862_001-1562792160-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_623376124862_001-1562792160-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"short-id": "MO_623376124862_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"kimid-typecode": "mo",
"kimid-number": "623376124862",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"type": "mo",
"kimnum": "623376124862",
"version": 1,
"shortcode": "MO_623376124862",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nThis parametrization is appropriate for single-element simulations of aluminium (Al). For alloy simulations, please use the alloy parametrization EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt which uses a slightly larger cutoff to accomodate for all the elements, at the price of changing the properties of the individual elements marginally.\n\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nKNOWN ISSUES / BUGS:\n* On-the-fly modifications of the parameters is not supported, and should be implemented in the future.",
"doi": "10.25950/bdbaee6a",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_623376124862_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al"
],
"title": "EMT potential for Al developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.543985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_623376124862_001-1562792160-tr",
"created_on": "2019-07-10 15:58:02.655410",
"dependencies": []
},
"created_on": "2019-07-10 15:58:02.655410",
"inserted_on": "2019-07-10 21:56:21.248590",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 2.6636551171541214,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.663655117154122e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 21.497165799405465,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.444225645726878e-18
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_959249795837_003-1562792160-tr",
"path": "tr/TE_201065028814_007-and-MO_959249795837_003-1562792160-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_959249795837_003-1562792160-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"short-id": "MO_959249795837_003",
"kimid-prefix": "LJ_ElliottAkerson_2015_Universal",
"kimid-typecode": "mo",
"kimid-number": "959249795837",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ_ElliottAkerson_2015_Universal",
"type": "mo",
"kimnum": "959249795837",
"version": 3,
"shortcode": "MO_959249795837",
"kimcode": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"path": "mo/LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"approved": true,
"_id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "LJ__MD_414112407348_003",
"short-id": "MD_414112407348_003",
"kimid-prefix": "LJ",
"kimid-typecode": "md",
"kimid-number": "414112407348",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ",
"type": "md",
"kimnum": "414112407348",
"version": 3,
"shortcode": "MD_414112407348",
"kimcode": "LJ__MD_414112407348_003",
"path": "md/LJ__MD_414112407348_003",
"approved": true,
"_id": "LJ__MD_414112407348_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only \"like-like\" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values.",
"doi": "10.25950/ac258694",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"title": "Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003",
"created_on": "2019-07-09 14:22:46.260739",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a 'universal' parameterization for the LennardJones612 model driver for all species types supported by the KIM API. The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. See the README and params files for more details.",
"disclaimer": "This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.",
"doi": "10.25950/962b4967",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "LJ__MD_414112407348_003",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"species": [
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og",
"electron",
"user01",
"user02",
"user03",
"user04",
"user05",
"user06",
"user07",
"user08",
"user09",
"user10",
"user11",
"user12",
"user13",
"user14",
"user15",
"user16",
"user17",
"user18",
"user19",
"user20"
],
"title": "Efficient 'universal' shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003",
"created_on": "2019-07-09 14:23:21.595962",
"potential-type": "lj"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_959249795837_003-1562792160-tr",
"created_on": "2019-07-10 15:58:03.615389",
"dependencies": []
},
"created_on": "2019-07-10 15:58:03.615389",
"inserted_on": "2019-07-10 21:56:24.807917",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1794212460517883,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.179421246051788e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.175299815240183,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.087391128008381e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_128037485276_003-1562792158-tr",
"path": "tr/TE_201065028814_007-and-MO_128037485276_003-1562792158-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_128037485276_003-1562792158-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"short-id": "MO_128037485276_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "128037485276",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"type": "mo",
"kimnum": "128037485276",
"version": 3,
"shortcode": "MO_128037485276",
"kimcode": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/a978894d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_128037485276_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential B v003",
"created_on": "2019-07-09 14:23:20.159994",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_128037485276_003-1562792158-tr",
"created_on": "2019-07-10 15:58:14.439151",
"dependencies": []
},
"created_on": "2019-07-10 15:58:14.439151",
"inserted_on": "2019-07-10 21:56:58.313445",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2353553995490074,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.235355399549008e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.254529049483243,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.214330354796499e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_667696763561_000-1562792162-tr",
"path": "tr/TE_201065028814_007-and-SM_667696763561_000-1562792162-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_667696763561_000-1562792162-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"short-id": "SM_667696763561_000",
"kimid-prefix": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"kimid-typecode": "sm",
"kimid-number": "667696763561",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"type": "sm",
"kimnum": "667696763561",
"version": 0,
"shortcode": "SM_667696763561",
"kimcode": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"path": "sm/Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"makeable": true,
"subject": true,
"driver": false,
"description": "An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the \u03b8 and \u03b8\u2032 phases of this system. It predicts the \u03b8\u2032 phase to be more stable than \u03b8 at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoli\u0146\u0161, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys. Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ (https://www.ctcms.nist.gov/potentials/system/Al/faq.html#ADP).",
"title": "LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"doi": "10.25950/acf55448",
"domain": "openkim.org",
"kim-api-version": "2.1",
"source-citations": [
{
"title": "Interatomic potential for the {Al}-{Cu} system",
"author": "Apostol, F. and Mishin, Y.",
"journal": "Physical Review B",
"volume": "83",
"issue": "5",
"pages": "054116",
"numpages": "8",
"year": "2011",
"month": "Feb",
"publisher": "American Physical Society",
"doi": "10.1103/PhysRevB.83.054116",
"recordtype": "article",
"recordprimary": "recordprimary",
"recordkey": "SM_667696763561_000a"
}
],
"species": [
"Al",
"Cu"
],
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"simulator-name": "LAMMPS",
"publication-year": "2019",
"created_on": "2019-07-09 14:23:57.827165",
"simulator-potential": "adp",
"potential-type": "adp",
"developer": [
"bea17bc5-c8e7-455b-8abf-646f5fe5df63",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_667696763561_000-1562792162-tr",
"created_on": "2019-07-10 15:58:15.843120",
"dependencies": []
},
"created_on": "2019-07-10 15:58:15.843120",
"inserted_on": "2019-07-10 21:57:01.976843",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.252539947628975,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.252539947628975e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2557797104457724,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.216334134551211e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_871795249052_000-1562792163-tr",
"path": "tr/TE_201065028814_007-and-SM_871795249052_000-1562792163-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_871795249052_000-1562792163-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"short-id": "SM_871795249052_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "sm",
"kimid-number": "871795249052",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "sm",
"kimnum": "871795249052",
"version": 0,
"shortcode": "SM_871795249052",
"kimcode": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"path": "sm/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"contributor-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\n\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\n\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"doi": "10.25950/fcde776e",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"abstract": "We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 <= x <= 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ~40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"article-number": "215",
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"issn": "1996-1944",
"journal": "Materials",
"number": "2",
"recordkey": "SM_871795249052_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"url": "http://www.mdpi.com/1996-1944/12/2/215",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000",
"created_on": "2019-07-09 14:23:58.319154",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_871795249052_000-1562792163-tr",
"created_on": "2019-07-10 15:58:18.703058",
"dependencies": []
},
"created_on": "2019-07-10 15:58:18.703058",
"inserted_on": "2019-07-10 21:57:09.085262",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2057228684425354,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.205722868442536e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.20501518559933,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.13500039967622e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_656517352485_000-1562792163-tr",
"path": "tr/TE_201065028814_007-and-SM_656517352485_000-1562792163-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_656517352485_000-1562792163-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"short-id": "SM_656517352485_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "sm",
"kimid-number": "656517352485",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "sm",
"kimnum": "656517352485",
"version": 0,
"shortcode": "SM_656517352485",
"kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"doi": "10.25950/697b62a2",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"issue": "24",
"journal": "Physical Review B",
"month": "jun",
"numpages": "18",
"pages": "245102",
"publisher": "American Physical Society",
"recordkey": "SM_656517352485_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000",
"created_on": "2019-07-09 14:23:58.379153",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"23d1866d-3c1b-4089-8c8d-e3c4608e498f",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_656517352485_000-1562792163-tr",
"created_on": "2019-07-10 15:58:20.575016",
"dependencies": []
},
"created_on": "2019-07-10 15:58:20.575016",
"inserted_on": "2019-07-10 21:57:12.621123",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2707779854536057,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.270777985453606e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2013296410748104,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.129095506404117e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_721930391003_000-1562792164-tr",
"path": "tr/TE_201065028814_007-and-SM_721930391003_000-1562792164-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_721930391003_000-1562792164-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"short-id": "SM_721930391003_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"kimid-typecode": "sm",
"kimid-number": "721930391003",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"type": "sm",
"kimnum": "721930391003",
"version": 0,
"shortcode": "SM_721930391003",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/cab2388d",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_721930391003_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.431152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_721930391003_000-1562792164-tr",
"created_on": "2019-07-10 15:58:21.602994",
"dependencies": []
},
"created_on": "2019-07-10 15:58:21.602994",
"inserted_on": "2019-07-10 21:57:17.104964",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2707779854536057,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.270777985453606e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2013296410748104,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.129095506404117e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_811588957187_000-1562792164-tr",
"path": "tr/TE_201065028814_007-and-SM_811588957187_000-1562792164-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_811588957187_000-1562792164-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"short-id": "SM_811588957187_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"kimid-typecode": "sm",
"kimid-number": "811588957187",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"type": "sm",
"kimnum": "811588957187",
"version": 0,
"shortcode": "SM_811588957187",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/a95ca5d9",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_811588957187_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "LAMMPS MEAM potential for Al developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.427152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_811588957187_000-1562792164-tr",
"created_on": "2019-07-10 15:58:22.526974",
"dependencies": []
},
"created_on": "2019-07-10 15:58:22.526974",
"inserted_on": "2019-07-10 21:57:20.875612",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.217828817665577,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.217828817665577e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.319085982971057,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.317761964341214e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_404097633924_000-1562792165-tr",
"path": "tr/TE_201065028814_007-and-SM_404097633924_000-1562792165-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_404097633924_000-1562792165-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"short-id": "SM_404097633924_000",
"kimid-prefix": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"kimid-typecode": "sm",
"kimid-number": "404097633924",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"type": "sm",
"kimnum": "404097633924",
"version": 0,
"shortcode": "SM_404097633924",
"kimcode": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"path": "sm/Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"approved": true,
"_id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono\u2013covalent character of the metal\u2013oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and energetic properties of the a-Al2O3 corundum structure at room temperature and pressure. The model exhibits a good transferability between five alumina polymorphs: corundum, Rh2O3 (II)-type, perovskite (Pbnm), CaIrO3-type and U2S3-type structures. The limit length is rc2sm=dc2**2.",
"doi": "10.25950/f8f6d5c4",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Salles, N. and Politano, O. and Amzallag, E. and T{\\'{e}}tot, R.",
"doi": "10.1016/j.commatsci.2015.09.017",
"journal": "Computational Materials Science",
"month": "jan",
"pages": "181--189",
"publisher": "Elsevier {BV}",
"recordkey": "SM_404097633924_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model",
"url": "https://doi.org/10.1016/j.commatsci.2015.09.017",
"volume": "111",
"year": "2016"
}
],
"species": [
"Al"
],
"title": "LAMMPS SMTBQ potential for Al developed by Salles et al. (2016) v000",
"created_on": "2019-07-09 14:23:58.507150",
"simulator-potential": "smtbq",
"potential-type": "smtbq",
"developer": [
"d2612b53-b58e-494c-89d8-8a6871a426f4",
"866ec23f-e57c-49b3-8184-fda75e9e3d3c",
"bd84e210-e9e7-4150-b7e4-fa088fefe374",
"22169098-ace0-4633-b334-f61d852e53f3"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_404097633924_000-1562792165-tr",
"created_on": "2019-07-10 15:58:24.106939",
"dependencies": []
},
"created_on": "2019-07-10 15:58:24.106939",
"inserted_on": "2019-07-10 21:57:28.159535",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.30549206584692,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.30549206584692e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.707059722379772,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.93936441910621e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_878712978062_003-1562792158-tr",
"path": "tr/TE_201065028814_007-and-MO_878712978062_003-1562792158-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_878712978062_003-1562792158-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2019-07-10 15:55:37.530592",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"short-id": "MO_878712978062_003",
"kimid-prefix": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "878712978062",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "878712978062",
"version": 3,
"shortcode": "MO_878712978062",
"kimcode": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"path": "mo/EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"approved": true,
"_id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structural models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.",
"disclaimer": "",
"doi": "10.25950/769f29cf",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Physical Review B",
"pages": "054201",
"recordkey": "MO_878712978062_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003",
"created_on": "2019-07-09 14:23:20.315990",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_878712978062_003-1562792158-tr",
"created_on": "2019-07-10 15:58:24.262936",
"dependencies": []
},
"created_on": "2019-07-10 15:58:24.262936",
"inserted_on": "2019-07-10 21:57:31.819055",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.636005830764772,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.636005830764772e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9242945304118084,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.685236328959115e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_418978237058_005-1562792917-tr",
"path": "tr/TE_586085652256_007-and-MO_418978237058_005-1562792917-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_418978237058_005-1562792917-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"short-id": "MO_418978237058_005",
"kimid-prefix": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"kimid-typecode": "mo",
"kimid-number": "418978237058",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"type": "mo",
"kimnum": "418978237058",
"version": 5,
"shortcode": "MO_418978237058",
"kimcode": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"path": "mo/EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"approved": true,
"_id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Michael I. Baskes",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"description": "EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated 2007-11-30. The .fs form of the file stored in LAMMPS does not take advantage of the generality of the Finnis-Sinclair format, and stores identical copies of the electron density functions so that the potential reverts to the simpler .alloy EAM form. Only the .alloy form is stored in OpenKIM.",
"doi": "10.25950/3ea7788d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J E Angelo and N R Moody and M I Baskes",
"doi": "10.1088/0965-0393/3/3/001",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "3",
"pages": "289--307",
"recordkey": "MO_418978237058_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Trapping of hydrogen to lattice defects in nickel",
"volume": "3",
"year": "1995"
},
{
"author": "M I Baskes and Xianwei Sha and J E Angelo and N R Moody",
"doi": "10.1088/0965-0393/5/6/007",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "651--652",
"recordkey": "MO_418978237058_005b",
"recordtype": "article",
"title": "Correction: {T}rapping of hydrogen to lattice defects in nickel",
"volume": "5",
"year": "1997"
}
],
"species": [
"Ni",
"Al",
"H"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005",
"created_on": "2019-07-09 14:23:13.356143",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_418978237058_005-1562792917-tr",
"created_on": "2019-07-10 16:10:38.147905",
"dependencies": []
},
"created_on": "2019-07-10 16:10:38.147905",
"inserted_on": "2019-07-10 22:29:23.403711",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.998299837112427,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.998299837112427e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4887500752032508,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.987417185504891e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_123629422045_005-1562792918-tr",
"path": "tr/TE_586085652256_007-and-MO_123629422045_005-1562792918-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_123629422045_005-1562792918-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"short-id": "MO_123629422045_005",
"kimid-prefix": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "123629422045",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "123629422045",
"version": 5,
"shortcode": "MO_123629422045",
"kimcode": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"path": "mo/EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"approved": true,
"_id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/7cd2a6ab",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_123629422045_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v005",
"created_on": "2019-07-09 14:23:13.700136",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_123629422045_005-1562792918-tr",
"created_on": "2019-07-10 16:10:39.695873",
"dependencies": []
},
"created_on": "2019-07-10 16:10:39.695873",
"inserted_on": "2019-07-10 22:29:29.401446",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.698047620058068,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.698047620058068e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.099206545844821,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.363299649982896e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_042691367780_000-1562792918-tr",
"path": "tr/TE_586085652256_007-and-MO_042691367780_000-1562792918-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_042691367780_000-1562792918-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"short-id": "MO_042691367780_000",
"kimid-prefix": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"kimid-typecode": "mo",
"kimid-number": "042691367780",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"type": "mo",
"kimnum": "042691367780",
"version": 0,
"shortcode": "MO_042691367780",
"kimcode": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"path": "mo/EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"approved": true,
"_id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Nb.html#Nb-Ti-Al)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the phase. A second interatomic potential was developed for the Nb-Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al and Ti potentials used here are the same as those used in our previous work to derive Ti-Al potentials based on TiAl. This allows the use of the present potentials in conjunction with those previously derived interactions to study ternary Nb-Ti-Al alloys. The potentials were used to calculate the heats of solution of Al and Ti in Nb, and to simulate the orthorhombic phase.",
"doi": "10.25950/3eacab42",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Farkas, Diana and Jones, Chris",
"doi": "10.1088/0965-0393/4/1/004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "1",
"pages": "23",
"recordkey": "MO_042691367780_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
"volume": "4",
"year": "1996"
}
],
"species": [
"Nb",
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000",
"created_on": "2019-07-09 14:23:13.748135",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_042691367780_000-1562792918-tr",
"created_on": "2019-07-10 16:10:41.147842",
"dependencies": []
},
"created_on": "2019-07-10 16:10:41.147842",
"inserted_on": "2019-07-10 22:29:33.646974",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.933135282993316,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.933135282993317e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 0.7204157783072724,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 1.154233317259348e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_411692133366_000-1562792919-tr",
"path": "tr/TE_586085652256_007-and-MO_411692133366_000-1562792919-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_411692133366_000-1562792919-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"short-id": "MO_411692133366_000",
"kimid-prefix": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"kimid-typecode": "mo",
"kimid-number": "411692133366",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"type": "mo",
"kimnum": "411692133366",
"version": 0,
"shortcode": "MO_411692133366",
"kimcode": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"path": "mo/EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"approved": true,
"_id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This effective medium theory (EMT) parameter file for Al (Al_jnp.eam) was obtained from the LAMMPS distribution and is dated 2007-06-11. The file header cites a 1987 PRB paper by Jacobsen, Norskov and Puska.",
"doi": "10.25950/5a2827f4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Jacobsen, K. W. and Norskov, J. K. and Puska, M. J.",
"doi": "10.1103/PhysRevB.35.7423",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "7423--7442",
"publisher": "American Physical Society",
"recordkey": "MO_411692133366_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic interactions in the effective-medium theory",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.35.7423",
"volume": "35",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EMT potential (LAMMPS cubic hermite tabulation) for Al developed by Karsten, Norskov and Puska (1987) v000",
"created_on": "2019-07-09 14:23:14.364121",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_411692133366_000-1562792919-tr",
"created_on": "2019-07-10 16:10:41.315839",
"dependencies": []
},
"created_on": "2019-07-10 16:10:41.315839",
"inserted_on": "2019-07-10 22:29:36.802379",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.88761539459229,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.88761539459229e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4721433616857444,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.960810297358819e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_019873715786_000-1562792920-tr",
"path": "tr/TE_586085652256_007-and-MO_019873715786_000-1562792920-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_019873715786_000-1562792920-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"short-id": "MO_019873715786_000",
"kimid-prefix": "EAM_Dynamo_LiuAdams_1998_AlMg",
"kimid-typecode": "mo",
"kimid-number": "019873715786",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuAdams_1998_AlMg",
"type": "mo",
"kimnum": "019873715786",
"version": 0,
"shortcode": "MO_019873715786",
"kimcode": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"path": "mo/EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"approved": true,
"_id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg). Note: The parameter file was modified replacing Fortran double precision notation with standard exponential notation.",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al.",
"doi": "10.25950/3f4d32ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y. and Adams, J.B.",
"doi": "10.1016/S1359-6454(98)00038-X",
"journal": "Acta Materialia",
"number": "10",
"pages": "3467 - 3476",
"recordkey": "MO_019873715786_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Grain-boundary segregation in Al\u201310%Mg alloys at hot working temperatures",
"volume": "46",
"year": "1998"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000",
"created_on": "2019-07-09 14:23:14.432120",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_019873715786_000-1562792920-tr",
"created_on": "2019-07-10 16:10:42.975804",
"dependencies": []
},
"created_on": "2019-07-10 16:10:42.975804",
"inserted_on": "2019-07-10 22:29:42.675945",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.887417733669281,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.887417733669282e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4721420707262176,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.960808229013646e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_051157671505_000-1562792920-tr",
"path": "tr/TE_586085652256_007-and-MO_051157671505_000-1562792920-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_051157671505_000-1562792920-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"short-id": "MO_051157671505_000",
"kimid-prefix": "EAM_Dynamo_LiuErcolessiAdams_2004_Al",
"kimid-typecode": "mo",
"kimid-number": "051157671505",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuErcolessiAdams_2004_Al",
"type": "mo",
"kimnum": "051157671505",
"version": 0,
"shortcode": "MO_051157671505",
"kimcode": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"path": "mo/EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"approved": true,
"_id": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"content-other-locations": "http://enpub.fulton.asu.edu/cms/potentials/main/main.htm",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for Al developed by Liu, Ercolessi and Adams (2004). This is a new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, it is found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).",
"doi": "10.25950/8ade9378",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, Xiang-Yang and Ercolessi, Furio and Adams, James B",
"doi": "10.1088/0965-0393/12/4/007",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "4",
"pages": "665",
"recordkey": "MO_051157671505_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy",
"volume": "12",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Liu, Ercolessi and Adams (2004) v000",
"created_on": "2019-07-09 14:23:14.440119",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_051157671505_000-1562792920-tr",
"created_on": "2019-07-10 16:10:44.443774",
"dependencies": []
},
"created_on": "2019-07-10 16:10:44.443774",
"inserted_on": "2019-07-10 22:29:47.544114",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.990023022890097,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.990023022890097e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4941451543486246,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.996061055178974e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_020851069572_000-1562792921-tr",
"path": "tr/TE_586085652256_007-and-MO_020851069572_000-1562792921-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_020851069572_000-1562792921-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"short-id": "MO_020851069572_000",
"kimid-prefix": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"kimid-typecode": "mo",
"kimid-number": "020851069572",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"type": "mo",
"kimnum": "020851069572",
"version": 0,
"shortcode": "MO_020851069572",
"kimcode": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"path": "mo/EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"approved": true,
"_id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"content-other-locations": "http://enpub.fulton.asu.edu/cms/potentials/main/main.htm",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Cu system developed by Liu et al. (1999). The potential was used to study electromigration in Al-Cu interconnects.",
"doi": "10.25950/2dd77629",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y and Liu, C.-L and Borucki, L.J",
"doi": "10.1016/S1359-6454(99)00186-X",
"journal": "Acta Materialia",
"number": "11",
"pages": "3227 - 3231",
"recordkey": "MO_020851069572_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A new investigation of copper's role in enhancing Al\u2013Cu interconnect electromigration resistance from an atomistic view",
"volume": "47",
"year": "1999"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Liu et al. (1999) v000",
"created_on": "2019-07-09 14:23:14.444119",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_020851069572_000-1562792921-tr",
"created_on": "2019-07-10 16:10:44.599771",
"dependencies": []
},
"created_on": "2019-07-10 16:10:44.599771",
"inserted_on": "2019-07-10 22:29:51.960624",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.844151586294174,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.844151586294174e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.1483291898020274,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.044179422483014e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_338600200739_000-1562792922-tr",
"path": "tr/TE_586085652256_007-and-MO_338600200739_000-1562792922-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_338600200739_000-1562792922-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"short-id": "MO_338600200739_000",
"kimid-prefix": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"kimid-typecode": "mo",
"kimid-number": "338600200739",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"type": "mo",
"kimnum": "338600200739",
"version": 0,
"shortcode": "MO_338600200739",
"kimcode": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"path": "mo/EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"approved": true,
"_id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Sm)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Finnis-Sinclair potential for the Al-Sm system developed by Mendelev et al. (2015) in EAM format. This is a semi-empirical potential for the Al90Sm10 alloy. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al\u2013Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010\u2009K\u2009s\u22121, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8centerdot1013\u2009K\u2009s\u22121. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.",
"doi": "10.25950/2ef556c6",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mendelev, M I and Zhang, F and Ye, Z and Sun, Y and Nguyen, M C and Wilson, S R and Wang, C Z and Ho, K M",
"bib": "http://dx.doi.org/10.1088/0965-0393/23/4/045013",
"doi": "10.1088/0965-0393/23/4/045013",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "4",
"pages": "045013",
"recordkey": "MO_338600200739_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Sm"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Mendelev et al. (2015) v000",
"created_on": "2019-07-09 14:23:15.080105",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_338600200739_000-1562792922-tr",
"created_on": "2019-07-10 16:10:47.527709",
"dependencies": []
},
"created_on": "2019-07-10 16:10:47.527709",
"inserted_on": "2019-07-10 22:30:00.777918",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.786747932434082,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.786747932434082e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.598449795273618,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.163175512309937e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_106969701023_005-1562792922-tr",
"path": "tr/TE_586085652256_007-and-MO_106969701023_005-1562792922-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_106969701023_005-1562792922-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"short-id": "MO_106969701023_005",
"kimid-prefix": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"kimid-typecode": "mo",
"kimid-number": "106969701023",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"type": "mo",
"kimnum": "106969701023",
"version": 5,
"shortcode": "MO_106969701023",
"kimcode": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"path": "mo/EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"approved": true,
"_id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Mikhail I. Mendelev",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "Finnis-Sinclair potential developed by Mendelev et al. (2008) designed to simulate solidification in Al.",
"doi": "10.25950/c7946b4e",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": " M.I. Mendelev and M.J. Kramer and C.A. Becker and M. Asta",
"doi": "10.1080/14786430802206482",
"journal": "Philosophical Magazine",
"number": "12",
"pages": "1723--1750",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_106969701023_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid {Al} and {Cu}",
"volume": "88",
"year": "2008"
}
],
"species": [
"Al"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Al developed by Mendelev et al. (2008) v005",
"created_on": "2019-07-09 14:23:15.720091",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_106969701023_005-1562792922-tr",
"created_on": "2019-07-10 16:10:47.683706",
"dependencies": []
},
"created_on": "2019-07-10 16:10:47.683706",
"inserted_on": "2019-07-10 22:30:03.728646",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.164897859096529,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.164897859096529e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.287135533683003,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.664395080667838e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_109933561507_005-1562792924-tr",
"path": "tr/TE_586085652256_007-and-MO_109933561507_005-1562792924-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_109933561507_005-1562792924-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"short-id": "MO_109933561507_005",
"kimid-prefix": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"kimid-typecode": "mo",
"kimid-number": "109933561507",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"type": "mo",
"kimnum": "109933561507",
"version": 5,
"shortcode": "MO_109933561507",
"kimcode": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"path": "mo/EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"approved": true,
"_id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential developed by Mishin, Mehl and Papaconstantopoulos (2002) to accurately reproduce properties of the B2-NiAl phase of the Ni-Al system.",
"disclaimer": "This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.",
"doi": "10.25950/46227396",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mishin, Y. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.65.224114",
"issue": "22",
"journal": "Physical Review B",
"month": "Jun",
"numpages": "14",
"pages": "224114",
"publisher": "American Physical Society",
"recordkey": "MO_109933561507_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded-atom potential for {B2}--{NiAl}",
"volume": "65",
"year": "2002"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the B2-NiAl compound developed by Mishin, Mehl, and Papaconstantopoulos (2002) v005",
"created_on": "2019-07-09 14:23:17.360055",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_109933561507_005-1562792924-tr",
"created_on": "2019-07-10 16:10:50.635645",
"dependencies": []
},
"created_on": "2019-07-10 16:10:50.635645",
"inserted_on": "2019-07-10 22:30:12.754296",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.63156476914883,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.631564769148831e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.46596004764451,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.950903536162888e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_101214310689_005-1562792924-tr",
"path": "tr/TE_586085652256_007-and-MO_101214310689_005-1562792924-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_101214310689_005-1562792924-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"short-id": "MO_101214310689_005",
"kimid-prefix": "EAM_Dynamo_Mishin_2004_NiAl",
"kimid-typecode": "mo",
"kimid-number": "101214310689",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_Mishin_2004_NiAl",
"type": "mo",
"kimnum": "101214310689",
"version": 5,
"shortcode": "MO_101214310689",
"kimcode": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"path": "mo/EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"approved": true,
"_id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for the Ni-Al system developed by Mishin (2004) reproducing properties of several phases of this system including pure Ni and Al. During the development, the emphasis was placed on properties of the gamma and gamma' phases. The potential reproduces the Ni-rich part of the Ni-Al phase diagram.",
"doi": "10.25950/58d3fdeb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Y. Mishin",
"doi": "10.1016/j.actamat.2003.11.026",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "6",
"pages": "1451--1467",
"recordkey": "MO_101214310689_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the $\\gamma$ and $\\gamma$'-phases of the {N}i-{A}l system",
"volume": "52",
"year": "2004"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Mishin (2004) v005",
"created_on": "2019-07-09 14:23:16.840067",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_101214310689_005-1562792924-tr",
"created_on": "2019-07-10 16:10:50.831641",
"dependencies": []
},
"created_on": "2019-07-10 16:10:50.831641",
"inserted_on": "2019-07-10 22:30:15.782197",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.126966190338136,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.126966190338137e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.327836359428109,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.331781612923902e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_137572817842_000-1562792926-tr",
"path": "tr/TE_586085652256_007-and-MO_137572817842_000-1562792926-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_137572817842_000-1562792926-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"short-id": "MO_137572817842_000",
"kimid-prefix": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "137572817842",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "137572817842",
"version": 0,
"shortcode": "MO_137572817842",
"kimcode": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"path": "mo/EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"approved": true,
"_id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mn-Pd)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system. This model is also stored in OpenKIM for the IMD EAM driver, see https://openkim.org/cite/MO_878712978062_002",
"doi": "10.25950/bd7869bc",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Phys. Rev. B",
"pages": "054201",
"recordkey": "MO_137572817842_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v000",
"created_on": "2019-07-09 14:23:18.100039",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_137572817842_000-1562792926-tr",
"created_on": "2019-07-10 16:10:53.995575",
"dependencies": []
},
"created_on": "2019-07-10 16:10:53.995575",
"inserted_on": "2019-07-10 22:30:27.671190",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.092710196971893,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.092710196971893e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.6933838074288805,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.315276567103842e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_120808805541_005-1562792926-tr",
"path": "tr/TE_586085652256_007-and-MO_120808805541_005-1562792926-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_120808805541_005-1562792926-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"short-id": "MO_120808805541_005",
"kimid-prefix": "EAM_Dynamo_SturgeonLaird_2000_Al",
"kimid-typecode": "mo",
"kimid-number": "120808805541",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_SturgeonLaird_2000_Al",
"type": "mo",
"kimnum": "120808805541",
"version": 5,
"shortcode": "MO_120808805541",
"kimcode": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"path": "mo/EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"approved": true,
"_id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This EAM model for Al is based on the model developed by Mei-Davenport, which we have optimized to give the correct experimental melting temperature.",
"disclaimer": "This model was developed as a prototype case for the Gibbs-Duhem protocol for optimizing melting points. As such, the melting point was the primary metric for its development. We have shown that the modifications to the original Mei-Davenport potential that we used to optimize T_m did not change the quality of the potential with respect to elastic constants, density, etc., but no systematic study of other properties was performed.",
"doi": "10.25950/d62edb43",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Sturgeon, Jess B. and Laird, Brian B.",
"doi": "10.1103/PhysRevB.62.14720",
"issue": "22",
"journal": "Physical Review B",
"month": "Dec",
"pages": "14720--14727",
"publisher": "American Physical Society",
"recordkey": "MO_120808805541_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
"volume": "62",
"year": "2000"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al optimized for melting temperature developed by Sturgeon and Laird (2000) v005",
"created_on": "2019-07-09 14:23:18.156038",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_120808805541_005-1562792926-tr",
"created_on": "2019-07-10 16:10:55.403545",
"dependencies": []
},
"created_on": "2019-07-10 16:10:55.403545",
"inserted_on": "2019-07-10 22:30:30.684487",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.772024381160737,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.772024381160737e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.7118939493245673,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.344933083696802e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_284963179498_005-1562792926-tr",
"path": "tr/TE_586085652256_007-and-MO_284963179498_005-1562792926-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_284963179498_005-1562792926-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"short-id": "MO_284963179498_005",
"kimid-prefix": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"kimid-typecode": "mo",
"kimid-number": "284963179498",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"type": "mo",
"kimnum": "284963179498",
"version": 5,
"shortcode": "MO_284963179498",
"kimcode": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"path": "mo/EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"approved": true,
"_id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Diana Farkas",
"contributor-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"description": "Interatomic potentials of the embedded atom and embedded defect type were derived for the Co\u2013Al system by empirical fitting to the properties of the B2 CoAl phase. The embedded atom potentials reproduced most of the properties needed, except that, in using this method, the elastic constants cannot be fitted exactly because CoAl has a negative Cauchy pressure. In order to overcome this limitation and fit the elastic constants correctly, angular forces were added using the embedded defect technique. The effects of angular forces to the embedded atom potentials were seen in the elastic constants, particularly C44. Planar fault energies changed up to 30% in the {110} and {112} \u03b3 surfaces and the vacancy formation energies were also very sensitive to the non-central forces. Dislocation core structures and Peierls stress values were computed for the \u3008100\u3009 and \u3008111\u3009 dislocations without angular forces. As a general result, the dislocations with a planar core moved for critical stress values below 250 MPa in contrast with the nonplanar cores for which the critical stress values were above 1500 MPa. The easiest dislocations to move were the 1/2\u3008111\u3009 edge superpartials, and the overall preferred slip plane was {110}. These results were compared with experimental observations in CoAl and previously simulated dislocations in NiAl.",
"doi": "10.25950/32f48dd4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Vailh{\\'e}, C. and Farkas, D.",
"doi": "10.1557/JMR.1997.0340",
"journal": "Journal of Materials Research",
"number": "10",
"pages": "2559--2570",
"publisher": "Cambridge University Press",
"recordkey": "MO_284963179498_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Shear faults and dislocation core structures in {B2} {CoAl}",
"volume": "12",
"year": "1997"
}
],
"species": [
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Co-Al system developed by Vailh\u00e9 and Farkas (1997) v005",
"created_on": "2019-07-09 14:23:18.280035",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_284963179498_005-1562792926-tr",
"created_on": "2019-07-10 16:10:55.571542",
"dependencies": []
},
"created_on": "2019-07-10 16:10:55.571542",
"inserted_on": "2019-07-10 22:30:33.822481",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.885372132062912,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.885372132062912e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 1.5764920038140446,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 2.525818631389007e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_149316865608_005-1562792927-tr",
"path": "tr/TE_586085652256_007-and-MO_149316865608_005-1562792927-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_149316865608_005-1562792927-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"short-id": "MO_149316865608_005",
"kimid-prefix": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"kimid-typecode": "mo",
"kimid-number": "149316865608",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"type": "mo",
"kimnum": "149316865608",
"version": 5,
"shortcode": "MO_149316865608",
"kimcode": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"path": "mo/EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"approved": true,
"_id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Jonathan A Zimmerman",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"description": "EAM potential developed by Winey, Kubota and Gupta (Modelling Simul. Mater. Sci. Eng. v 17, 055004, 2009; MSMSE, v 18, 029801, 2010) for shock compression of aluminum at room and somewhat higher temperatures.",
"disclaimer": "Model was fit to room temperature properties and extrapolated, classical (i.e. non-quantum) low temperature properties. The intended application is for shock compression simulations, but validation against shock pressure conditions is limited. The model appears to provide accurate results in the elastic shock regime (i.e. pressure ~ 5 to 10 GPa), as documented in the paper by Zimmerman, Winey and Gupta (Phys. Rev. B, 2011). Behavior at higher pressures and in the elastic-plastic regime is unknown.",
"doi": "10.25950/23542694",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/18/2/029801",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "2",
"pages": "029801",
"recordkey": "MO_149316865608_005a",
"recordtype": "article",
"title": "Thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "18",
"year": "2010"
},
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/17/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"recordkey": "MO_149316865608_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "17",
"year": "2009"
},
{
"author": "Zimmerman, J. A. and Winey, J. M. and Gupta, Y. M.",
"doi": "10.1103/PhysRevB.83.184113",
"issue": "18",
"journal": "Physical Review B",
"month": "May",
"numpages": "7",
"pages": "184113",
"publisher": "American Physical Society",
"recordkey": "MO_149316865608_005c",
"recordtype": "article",
"title": "Elastic anisotropy of shocked aluminum single crystals: Use of molecular dynamics simulations",
"volume": "83",
"year": "2011"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al for shock compression at room and higher temperatures developed by Winey, Kubota and Gupta (2010) v005",
"created_on": "2019-07-09 14:23:18.684026",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_149316865608_005-1562792927-tr",
"created_on": "2019-07-10 16:10:56.867515",
"dependencies": []
},
"created_on": "2019-07-10 16:10:56.867515",
"inserted_on": "2019-07-10 22:30:37.020247",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.878823313117033,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.878823313117034e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.493120352229188,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.994419141182266e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_519613893196_000-1562792927-tr",
"path": "tr/TE_586085652256_007-and-MO_519613893196_000-1562792927-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_519613893196_000-1562792927-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"short-id": "MO_519613893196_000",
"kimid-prefix": "EAM_Dynamo_Zhakhovsky_2009_Al",
"kimid-typecode": "mo",
"kimid-number": "519613893196",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_Zhakhovsky_2009_Al",
"type": "mo",
"kimnum": "519613893196",
"version": 0,
"shortcode": "MO_519613893196",
"kimcode": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"path": "mo/EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"approved": true,
"_id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for Al due to Zhakhovsky et al. (2009). The potential is fitted by stress-matching method up to compression V/V0=0.3, bulk modulus B=81.57 GPa at (P=0,T=0). According to the developer, Vasily Zhakhovsky (VNIIA) (as reported by NIST IPRP), the potential was used in several works related to MD simulations of laser ablation and shock-wave loading, and the potential was designed to reproduce the cold stress curves, the shock Hugoniot, and the melting point with good accuracy.",
"doi": "10.25950/c3a79c52",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhakhovskii, V.V. and Inogamov, N.A. and Petrov, Yu.V. and Ashitkov, S.I. and Nishihara, K.",
"doi": "10.1016/j.apsusc.2009.04.082",
"journal": "Applied Surface Science",
"note": "Proceedings of the Sixth International Conference onPhoto-Excited Processes and Applications(6-ICPEPA)",
"number": "24",
"pages": "9592 - 9596",
"recordkey": "MO_519613893196_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials",
"volume": "255",
"year": "2009"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhakhovsky et al. (2009) v000",
"created_on": "2019-07-09 14:23:18.748025",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_519613893196_000-1562792927-tr",
"created_on": "2019-07-10 16:10:57.063511",
"dependencies": []
},
"created_on": "2019-07-10 16:10:57.063511",
"inserted_on": "2019-07-10 22:30:40.038463",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.662956213951111,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.662956213951112e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0251127006965195,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.846764844341111e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_131650261510_005-1562792928-tr",
"path": "tr/TE_586085652256_007-and-MO_131650261510_005-1562792928-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_131650261510_005-1562792928-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"short-id": "MO_131650261510_005",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"kimid-typecode": "mo",
"kimid-number": "131650261510",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"type": "mo",
"kimnum": "131650261510",
"version": 5,
"shortcode": "MO_131650261510",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Xiaowang Zhou",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"description": "An EAM potential for Al developed by Zhou, Johnson and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.",
"doi": "10.25950/ebdd9e47",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Physical Review B",
"month": "Apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_131650261510_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {CoFe}/{NiFe} multilayers",
"volume": "69",
"year": "2004"
},
{
"author": "Zhou, X. W. and Wadley, H. N. G and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"day": "14",
"doi": "10.1016/S1359-6454(01)00287-7",
"issn": "1359-6454",
"journal": "Acta Materialia",
"month": "11",
"number": "19",
"pages": "4005--4015",
"publisher": "Elsevier Limited",
"recordkey": "MO_131650261510_005b",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Johnson and Wadley (2004) v005",
"created_on": "2019-07-09 14:23:19.228014",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_131650261510_005-1562792928-tr",
"created_on": "2019-07-10 16:10:58.475481",
"dependencies": []
},
"created_on": "2019-07-10 16:10:58.475481",
"inserted_on": "2019-07-10 22:30:42.972248",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.662936520576477,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.662936520576477e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.025113266490907,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.846765750843651e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_060567868558_000-1562792928-tr",
"path": "tr/TE_586085652256_007-and-MO_060567868558_000-1562792928-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_060567868558_000-1562792928-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"short-id": "MO_060567868558_000",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"kimid-typecode": "mo",
"kimid-number": "060567868558",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"type": "mo",
"kimnum": "060567868558",
"version": 0,
"shortcode": "MO_060567868558",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nThe parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential distributed with LAMMPS (available in OpenKIM, https://openkim.org/cite/MO_049243498555_000).",
"doi": "10.25950/c775fc98",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_060567868558_000a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"url": "http://www.sciencedirect.com/science/article/pii/S1359645401002877",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"pages": "144113",
"recordkey": "MO_060567868558_000b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001); NIST retabulation",
"created_on": "2019-07-09 14:23:19.508008",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_060567868558_000-1562792928-tr",
"created_on": "2019-07-10 16:10:58.667477",
"dependencies": []
},
"created_on": "2019-07-10 16:10:58.667477",
"inserted_on": "2019-07-10 22:30:46.067170",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.715605074167254,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.715605074167254e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.004684732323122,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.814035631002813e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_049243498555_000-1562792929-tr",
"path": "tr/TE_586085652256_007-and-MO_049243498555_000-1562792929-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_049243498555_000-1562792929-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"short-id": "MO_049243498555_000",
"kimid-prefix": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"kimid-typecode": "mo",
"kimid-number": "049243498555",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"type": "mo",
"kimnum": "049243498555",
"version": 0,
"shortcode": "MO_049243498555",
"kimcode": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"path": "mo/EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nA retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_060567868558_000",
"doi": "10.25950/84f935c7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_049243498555_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_049243498555_000b",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001) v000",
"created_on": "2019-07-09 14:23:19.444009",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_049243498555_000-1562792929-tr",
"created_on": "2019-07-10 16:11:00.111447",
"dependencies": []
},
"created_on": "2019-07-10 16:11:00.111447",
"inserted_on": "2019-07-10 22:30:49.328764",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.631564652919774,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.631564652919774e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4145953323795317,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868608190231291e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_117656786760_005-1562792929-tr",
"path": "tr/TE_586085652256_007-and-MO_117656786760_005-1562792929-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_117656786760_005-1562792929-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"short-id": "MO_117656786760_005",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"kimid-typecode": "mo",
"kimid-number": "117656786760",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"type": "mo",
"kimnum": "117656786760",
"version": 5,
"shortcode": "MO_117656786760",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Ti)",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al, \u03b1\u2212Ti, and \u03b3\u2212TiAl developed by fitting to a large database of experimental and ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in \u03b3\u2212TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in \u03b3\u2212TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that \u03b3\u2212TiAl is an antisite disorder compound, in agreement with experimental data.",
"doi": "10.25950/d3553497",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_117656786760_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ti-Al system developed by Zope and Mishin (2003) v000",
"created_on": "2019-07-09 14:23:19.724003",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_117656786760_005-1562792929-tr",
"created_on": "2019-07-10 16:11:01.763413",
"dependencies": []
},
"created_on": "2019-07-10 16:11:01.763413",
"inserted_on": "2019-07-10 22:30:55.262970",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.2079358994960785,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.207935899496079e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.7421123820625577,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.393348350146827e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_122703700223_003-1562792930-tr",
"path": "tr/TE_586085652256_007-and-MO_122703700223_003-1562792930-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_122703700223_003-1562792930-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"short-id": "MO_122703700223_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "122703700223",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"type": "mo",
"kimnum": "122703700223",
"version": 3,
"shortcode": "MO_122703700223",
"kimcode": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/ad45aa37",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_122703700223_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A v003",
"created_on": "2019-07-09 14:23:20.091995",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_122703700223_003-1562792930-tr",
"created_on": "2019-07-10 16:11:03.351380",
"dependencies": []
},
"created_on": "2019-07-10 16:11:03.351380",
"inserted_on": "2019-07-10 22:31:01.151285",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.8067502826452255,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.806750282645225e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.479964668996365,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.973341413075986e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_128037485276_003-1562792931-tr",
"path": "tr/TE_586085652256_007-and-MO_128037485276_003-1562792931-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_128037485276_003-1562792931-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"short-id": "MO_128037485276_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "128037485276",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"type": "mo",
"kimnum": "128037485276",
"version": 3,
"shortcode": "MO_128037485276",
"kimcode": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/a978894d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_128037485276_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential B v003",
"created_on": "2019-07-09 14:23:20.159994",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_128037485276_003-1562792931-tr",
"created_on": "2019-07-10 16:11:03.543375",
"dependencies": []
},
"created_on": "2019-07-10 16:11:03.543375",
"inserted_on": "2019-07-10 22:31:04.136596",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.126967072486877,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.126967072486878e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.423885367677527,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.485669088392146e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_878712978062_003-1562792931-tr",
"path": "tr/TE_586085652256_007-and-MO_878712978062_003-1562792931-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_878712978062_003-1562792931-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"short-id": "MO_878712978062_003",
"kimid-prefix": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "878712978062",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "878712978062",
"version": 3,
"shortcode": "MO_878712978062",
"kimcode": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"path": "mo/EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"approved": true,
"_id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structural models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.",
"disclaimer": "",
"doi": "10.25950/769f29cf",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Physical Review B",
"pages": "054201",
"recordkey": "MO_878712978062_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003",
"created_on": "2019-07-09 14:23:20.315990",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_878712978062_003-1562792931-tr",
"created_on": "2019-07-10 16:11:05.015345",
"dependencies": []
},
"created_on": "2019-07-10 16:11:05.015345",
"inserted_on": "2019-07-10 22:31:07.287143",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.109061425924308,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.109061425924309e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.647476858654156,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.241725527044715e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_115316750986_001-1562792932-tr",
"path": "tr/TE_586085652256_007-and-MO_115316750986_001-1562792932-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_115316750986_001-1562792932-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"short-id": "MO_115316750986_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"kimid-typecode": "mo",
"kimid-number": "115316750986",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"type": "mo",
"kimnum": "115316750986",
"version": 1,
"shortcode": "MO_115316750986",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). \n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nNote on the cutoff: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. In OpenKIM the model does not reliably have access to all the species in a parallel simulation, so the cutoff is always set to the cutoff associated with the largest supported atom (in this case Silver).\n\nFor single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n* This model was previously available as MO_118428466217_002. After the change to KIM API v2 the cutoff is handled in a marginally different way, and a new KIM model ID was assigned.",
"doi": "10.25950/485ab326",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_115316750986_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al",
"Ag",
"Au",
"Cu",
"Ni",
"Pd",
"Pt"
],
"title": "EMT potential for Al, Ni, Cu, Pd, Ag, Pt and Au developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.527985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_115316750986_001-1562792932-tr",
"created_on": "2019-07-10 16:11:07.063302",
"dependencies": []
},
"created_on": "2019-07-10 16:11:07.063302",
"inserted_on": "2019-07-10 22:31:16.645024",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.108764773607262,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.108764773607262e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.6474662893354433,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.241708593129376e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_623376124862_001-1562792933-tr",
"path": "tr/TE_586085652256_007-and-MO_623376124862_001-1562792933-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_623376124862_001-1562792933-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"short-id": "MO_623376124862_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"kimid-typecode": "mo",
"kimid-number": "623376124862",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"type": "mo",
"kimnum": "623376124862",
"version": 1,
"shortcode": "MO_623376124862",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nThis parametrization is appropriate for single-element simulations of aluminium (Al). For alloy simulations, please use the alloy parametrization EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt which uses a slightly larger cutoff to accomodate for all the elements, at the price of changing the properties of the individual elements marginally.\n\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nKNOWN ISSUES / BUGS:\n* On-the-fly modifications of the parameters is not supported, and should be implemented in the future.",
"doi": "10.25950/bdbaee6a",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_623376124862_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al"
],
"title": "EMT potential for Al developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.543985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_623376124862_001-1562792933-tr",
"created_on": "2019-07-10 16:11:07.255298",
"dependencies": []
},
"created_on": "2019-07-10 16:11:07.255298",
"inserted_on": "2019-07-10 22:31:19.619561",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.381451651453972,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.381451651453972e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 8.391253612150892,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 1.344427035659171e-18
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_959249795837_003-1562792933-tr",
"path": "tr/TE_586085652256_007-and-MO_959249795837_003-1562792933-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_959249795837_003-1562792933-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"short-id": "MO_959249795837_003",
"kimid-prefix": "LJ_ElliottAkerson_2015_Universal",
"kimid-typecode": "mo",
"kimid-number": "959249795837",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ_ElliottAkerson_2015_Universal",
"type": "mo",
"kimnum": "959249795837",
"version": 3,
"shortcode": "MO_959249795837",
"kimcode": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"path": "mo/LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"approved": true,
"_id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "LJ__MD_414112407348_003",
"short-id": "MD_414112407348_003",
"kimid-prefix": "LJ",
"kimid-typecode": "md",
"kimid-number": "414112407348",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ",
"type": "md",
"kimnum": "414112407348",
"version": 3,
"shortcode": "MD_414112407348",
"kimcode": "LJ__MD_414112407348_003",
"path": "md/LJ__MD_414112407348_003",
"approved": true,
"_id": "LJ__MD_414112407348_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only \"like-like\" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values.",
"doi": "10.25950/ac258694",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"title": "Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003",
"created_on": "2019-07-09 14:22:46.260739",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a 'universal' parameterization for the LennardJones612 model driver for all species types supported by the KIM API. The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. See the README and params files for more details.",
"disclaimer": "This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.",
"doi": "10.25950/962b4967",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "LJ__MD_414112407348_003",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"species": [
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og",
"electron",
"user01",
"user02",
"user03",
"user04",
"user05",
"user06",
"user07",
"user08",
"user09",
"user10",
"user11",
"user12",
"user13",
"user14",
"user15",
"user16",
"user17",
"user18",
"user19",
"user20"
],
"title": "Efficient 'universal' shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003",
"created_on": "2019-07-09 14:23:21.595962",
"potential-type": "lj"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_959249795837_003-1562792933-tr",
"created_on": "2019-07-10 16:11:08.359275",
"dependencies": []
},
"created_on": "2019-07-10 16:11:08.359275",
"inserted_on": "2019-07-10 22:31:25.532020",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.046538770198822,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.046538770198822e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4690742126052183,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.95589297845625e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_667696763561_000-1562792935-tr",
"path": "tr/TE_586085652256_007-and-SM_667696763561_000-1562792935-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_667696763561_000-1562792935-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"short-id": "SM_667696763561_000",
"kimid-prefix": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"kimid-typecode": "sm",
"kimid-number": "667696763561",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"type": "sm",
"kimnum": "667696763561",
"version": 0,
"shortcode": "SM_667696763561",
"kimcode": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"path": "sm/Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"makeable": true,
"subject": true,
"driver": false,
"description": "An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the \u03b8 and \u03b8\u2032 phases of this system. It predicts the \u03b8\u2032 phase to be more stable than \u03b8 at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoli\u0146\u0161, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys. Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ (https://www.ctcms.nist.gov/potentials/system/Al/faq.html#ADP).",
"title": "LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"doi": "10.25950/acf55448",
"domain": "openkim.org",
"kim-api-version": "2.1",
"source-citations": [
{
"title": "Interatomic potential for the {Al}-{Cu} system",
"author": "Apostol, F. and Mishin, Y.",
"journal": "Physical Review B",
"volume": "83",
"issue": "5",
"pages": "054116",
"numpages": "8",
"year": "2011",
"month": "Feb",
"publisher": "American Physical Society",
"doi": "10.1103/PhysRevB.83.054116",
"recordtype": "article",
"recordprimary": "recordprimary",
"recordkey": "SM_667696763561_000a"
}
],
"species": [
"Al",
"Cu"
],
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"simulator-name": "LAMMPS",
"publication-year": "2019",
"created_on": "2019-07-09 14:23:57.827165",
"simulator-potential": "adp",
"potential-type": "adp",
"developer": [
"bea17bc5-c8e7-455b-8abf-646f5fe5df63",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_667696763561_000-1562792935-tr",
"created_on": "2019-07-10 16:11:11.435211",
"dependencies": []
},
"created_on": "2019-07-10 16:11:11.435211",
"inserted_on": "2019-07-10 22:31:37.793717",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.549778945744038,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.549778945744038e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9949929447177825,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.798507675487778e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_871795249052_000-1562792936-tr",
"path": "tr/TE_586085652256_007-and-SM_871795249052_000-1562792936-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_871795249052_000-1562792936-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"short-id": "SM_871795249052_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "sm",
"kimid-number": "871795249052",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "sm",
"kimnum": "871795249052",
"version": 0,
"shortcode": "SM_871795249052",
"kimcode": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"path": "sm/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"contributor-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\n\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\n\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"doi": "10.25950/fcde776e",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"abstract": "We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 <= x <= 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ~40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"article-number": "215",
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"issn": "1996-1944",
"journal": "Materials",
"number": "2",
"recordkey": "SM_871795249052_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"url": "http://www.mdpi.com/1996-1944/12/2/215",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000",
"created_on": "2019-07-09 14:23:58.319154",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_871795249052_000-1562792936-tr",
"created_on": "2019-07-10 16:11:13.375170",
"dependencies": []
},
"created_on": "2019-07-10 16:11:13.375170",
"inserted_on": "2019-07-10 22:31:43.509645",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.369513154029846,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.369513154029846e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.3097036344525654,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.70055316409669e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_656517352485_000-1562792937-tr",
"path": "tr/TE_586085652256_007-and-SM_656517352485_000-1562792937-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_656517352485_000-1562792937-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"short-id": "SM_656517352485_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "sm",
"kimid-number": "656517352485",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "sm",
"kimnum": "656517352485",
"version": 0,
"shortcode": "SM_656517352485",
"kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"doi": "10.25950/697b62a2",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"issue": "24",
"journal": "Physical Review B",
"month": "jun",
"numpages": "18",
"pages": "245102",
"publisher": "American Physical Society",
"recordkey": "SM_656517352485_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000",
"created_on": "2019-07-09 14:23:58.379153",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"23d1866d-3c1b-4089-8c8d-e3c4608e498f",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_656517352485_000-1562792937-tr",
"created_on": "2019-07-10 16:11:14.275152",
"dependencies": []
},
"created_on": "2019-07-10 16:11:14.275152",
"inserted_on": "2019-07-10 22:31:46.368756",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.19838160276413,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.19838160276413e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.2969003553207874,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.680040049602178e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_721930391003_000-1562792937-tr",
"path": "tr/TE_586085652256_007-and-SM_721930391003_000-1562792937-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_721930391003_000-1562792937-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"short-id": "SM_721930391003_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"kimid-typecode": "sm",
"kimid-number": "721930391003",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"type": "sm",
"kimnum": "721930391003",
"version": 0,
"shortcode": "SM_721930391003",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/cab2388d",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_721930391003_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.431152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_721930391003_000-1562792937-tr",
"created_on": "2019-07-10 16:11:15.115134",
"dependencies": []
},
"created_on": "2019-07-10 16:11:15.115134",
"inserted_on": "2019-07-10 22:31:49.228371",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.198705792427063,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.198705792427063e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.2967327180675667,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.679771465114293e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_811588957187_000-1562792937-tr",
"path": "tr/TE_586085652256_007-and-SM_811588957187_000-1562792937-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_811588957187_000-1562792937-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"short-id": "SM_811588957187_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"kimid-typecode": "sm",
"kimid-number": "811588957187",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"type": "sm",
"kimnum": "811588957187",
"version": 0,
"shortcode": "SM_811588957187",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/a95ca5d9",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_811588957187_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "LAMMPS MEAM potential for Al developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.427152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_811588957187_000-1562792937-tr",
"created_on": "2019-07-10 16:11:15.299130",
"dependencies": []
},
"created_on": "2019-07-10 16:11:15.299130",
"inserted_on": "2019-07-10 22:31:52.147521",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.912506207823753,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.912506207823753e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.559735502394014,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.101148377367431e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_404097633924_000-1562792938-tr",
"path": "tr/TE_586085652256_007-and-SM_404097633924_000-1562792938-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_404097633924_000-1562792938-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2019-07-10 16:08:25.890644",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"short-id": "SM_404097633924_000",
"kimid-prefix": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"kimid-typecode": "sm",
"kimid-number": "404097633924",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"type": "sm",
"kimnum": "404097633924",
"version": 0,
"shortcode": "SM_404097633924",
"kimcode": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"path": "sm/Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"approved": true,
"_id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono\u2013covalent character of the metal\u2013oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and energetic properties of the a-Al2O3 corundum structure at room temperature and pressure. The model exhibits a good transferability between five alumina polymorphs: corundum, Rh2O3 (II)-type, perovskite (Pbnm), CaIrO3-type and U2S3-type structures. The limit length is rc2sm=dc2**2.",
"doi": "10.25950/f8f6d5c4",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Salles, N. and Politano, O. and Amzallag, E. and T{\\'{e}}tot, R.",
"doi": "10.1016/j.commatsci.2015.09.017",
"journal": "Computational Materials Science",
"month": "jan",
"pages": "181--189",
"publisher": "Elsevier {BV}",
"recordkey": "SM_404097633924_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model",
"url": "https://doi.org/10.1016/j.commatsci.2015.09.017",
"volume": "111",
"year": "2016"
}
],
"species": [
"Al"
],
"title": "LAMMPS SMTBQ potential for Al developed by Salles et al. (2016) v000",
"created_on": "2019-07-09 14:23:58.507150",
"simulator-potential": "smtbq",
"potential-type": "smtbq",
"developer": [
"d2612b53-b58e-494c-89d8-8a6871a426f4",
"866ec23f-e57c-49b3-8184-fda75e9e3d3c",
"bd84e210-e9e7-4150-b7e4-fa088fefe374",
"22169098-ace0-4633-b334-f61d852e53f3"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_404097633924_000-1562792938-tr",
"created_on": "2019-07-10 16:11:22.682976",
"dependencies": []
},
"created_on": "2019-07-10 16:11:22.682976",
"inserted_on": "2019-07-10 22:32:14.664369",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050000071525574,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050000071525574e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999970724275,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313441197512e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_418978237058_005-1562793808-tr",
"path": "tr/TE_156715955670_007-and-MO_418978237058_005-1562793808-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_418978237058_005-1562793808-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"short-id": "MO_418978237058_005",
"kimid-prefix": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"kimid-typecode": "mo",
"kimid-number": "418978237058",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"type": "mo",
"kimnum": "418978237058",
"version": 5,
"shortcode": "MO_418978237058",
"kimcode": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"path": "mo/EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"approved": true,
"_id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Michael I. Baskes",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"description": "EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated 2007-11-30. The .fs form of the file stored in LAMMPS does not take advantage of the generality of the Finnis-Sinclair format, and stores identical copies of the electron density functions so that the potential reverts to the simpler .alloy EAM form. Only the .alloy form is stored in OpenKIM.",
"doi": "10.25950/3ea7788d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J E Angelo and N R Moody and M I Baskes",
"doi": "10.1088/0965-0393/3/3/001",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "3",
"pages": "289--307",
"recordkey": "MO_418978237058_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Trapping of hydrogen to lattice defects in nickel",
"volume": "3",
"year": "1995"
},
{
"author": "M I Baskes and Xianwei Sha and J E Angelo and N R Moody",
"doi": "10.1088/0965-0393/5/6/007",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "651--652",
"recordkey": "MO_418978237058_005b",
"recordtype": "article",
"title": "Correction: {T}rapping of hydrogen to lattice defects in nickel",
"volume": "5",
"year": "1997"
}
],
"species": [
"Ni",
"Al",
"H"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005",
"created_on": "2019-07-09 14:23:13.356143",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_418978237058_005-1562793808-tr",
"created_on": "2019-07-10 16:34:44.465016",
"dependencies": []
},
"created_on": "2019-07-10 16:34:44.465016",
"inserted_on": "2019-07-10 23:02:43.180930",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.032082033157349,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.032082033157349e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000013133817,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.38331344799227e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_123629422045_005-1562793809-tr",
"path": "tr/TE_156715955670_007-and-MO_123629422045_005-1562793809-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_123629422045_005-1562793809-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"short-id": "MO_123629422045_005",
"kimid-prefix": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "123629422045",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "123629422045",
"version": 5,
"shortcode": "MO_123629422045",
"kimcode": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"path": "mo/EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"approved": true,
"_id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/7cd2a6ab",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_123629422045_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v005",
"created_on": "2019-07-09 14:23:13.700136",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_123629422045_005-1562793809-tr",
"created_on": "2019-07-10 16:34:51.012875",
"dependencies": []
},
"created_on": "2019-07-10 16:34:51.012875",
"inserted_on": "2019-07-10 23:02:48.960349",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 3.8693370074033737,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.869337007403374e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2063481150638338,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.137135988101423e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_042691367780_000-1562793810-tr",
"path": "tr/TE_156715955670_007-and-MO_042691367780_000-1562793810-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_042691367780_000-1562793810-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"short-id": "MO_042691367780_000",
"kimid-prefix": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"kimid-typecode": "mo",
"kimid-number": "042691367780",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"type": "mo",
"kimnum": "042691367780",
"version": 0,
"shortcode": "MO_042691367780",
"kimcode": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"path": "mo/EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"approved": true,
"_id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Nb.html#Nb-Ti-Al)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the phase. A second interatomic potential was developed for the Nb-Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al and Ti potentials used here are the same as those used in our previous work to derive Ti-Al potentials based on TiAl. This allows the use of the present potentials in conjunction with those previously derived interactions to study ternary Nb-Ti-Al alloys. The potentials were used to calculate the heats of solution of Al and Ti in Nb, and to simulate the orthorhombic phase.",
"doi": "10.25950/3eacab42",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Farkas, Diana and Jones, Chris",
"doi": "10.1088/0965-0393/4/1/004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "1",
"pages": "23",
"recordkey": "MO_042691367780_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
"volume": "4",
"year": "1996"
}
],
"species": [
"Nb",
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000",
"created_on": "2019-07-09 14:23:13.748135",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_042691367780_000-1562793810-tr",
"created_on": "2019-07-10 16:34:54.084808",
"dependencies": []
},
"created_on": "2019-07-10 16:34:54.084808",
"inserted_on": "2019-07-10 23:02:51.781245",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 3.987558534741402,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.987558534741402e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 1.5776387950194293,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 2.527655993447213e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_411692133366_000-1562793810-tr",
"path": "tr/TE_156715955670_007-and-MO_411692133366_000-1562793810-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_411692133366_000-1562793810-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"short-id": "MO_411692133366_000",
"kimid-prefix": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"kimid-typecode": "mo",
"kimid-number": "411692133366",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"type": "mo",
"kimnum": "411692133366",
"version": 0,
"shortcode": "MO_411692133366",
"kimcode": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"path": "mo/EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"approved": true,
"_id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This effective medium theory (EMT) parameter file for Al (Al_jnp.eam) was obtained from the LAMMPS distribution and is dated 2007-06-11. The file header cites a 1987 PRB paper by Jacobsen, Norskov and Puska.",
"doi": "10.25950/5a2827f4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Jacobsen, K. W. and Norskov, J. K. and Puska, M. J.",
"doi": "10.1103/PhysRevB.35.7423",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "7423--7442",
"publisher": "American Physical Society",
"recordkey": "MO_411692133366_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic interactions in the effective-medium theory",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.35.7423",
"volume": "35",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EMT potential (LAMMPS cubic hermite tabulation) for Al developed by Karsten, Norskov and Puska (1987) v000",
"created_on": "2019-07-09 14:23:14.364121",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_411692133366_000-1562793810-tr",
"created_on": "2019-07-10 16:34:57.728730",
"dependencies": []
},
"created_on": "2019-07-10 16:34:57.728730",
"inserted_on": "2019-07-10 23:02:54.681053",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.03203821182251,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.03203821182251e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359966018318317,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383259001232073e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_019873715786_000-1562793811-tr",
"path": "tr/TE_156715955670_007-and-MO_019873715786_000-1562793811-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_019873715786_000-1562793811-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"short-id": "MO_019873715786_000",
"kimid-prefix": "EAM_Dynamo_LiuAdams_1998_AlMg",
"kimid-typecode": "mo",
"kimid-number": "019873715786",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuAdams_1998_AlMg",
"type": "mo",
"kimnum": "019873715786",
"version": 0,
"shortcode": "MO_019873715786",
"kimcode": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"path": "mo/EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"approved": true,
"_id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg). Note: The parameter file was modified replacing Fortran double precision notation with standard exponential notation.",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al.",
"doi": "10.25950/3f4d32ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y. and Adams, J.B.",
"doi": "10.1016/S1359-6454(98)00038-X",
"journal": "Acta Materialia",
"number": "10",
"pages": "3467 - 3476",
"recordkey": "MO_019873715786_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Grain-boundary segregation in Al\u201310%Mg alloys at hot working temperatures",
"volume": "46",
"year": "1998"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000",
"created_on": "2019-07-09 14:23:14.432120",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_019873715786_000-1562793811-tr",
"created_on": "2019-07-10 16:35:04.308582",
"dependencies": []
},
"created_on": "2019-07-10 16:35:04.308582",
"inserted_on": "2019-07-10 23:03:00.497473",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.032073378562927,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.032073378562927e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360006745728038,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383324253735753e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_020851069572_000-1562793812-tr",
"path": "tr/TE_156715955670_007-and-MO_020851069572_000-1562793812-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_020851069572_000-1562793812-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"short-id": "MO_020851069572_000",
"kimid-prefix": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"kimid-typecode": "mo",
"kimid-number": "020851069572",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"type": "mo",
"kimnum": "020851069572",
"version": 0,
"shortcode": "MO_020851069572",
"kimcode": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"path": "mo/EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"approved": true,
"_id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"content-other-locations": "http://enpub.fulton.asu.edu/cms/potentials/main/main.htm",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Cu system developed by Liu et al. (1999). The potential was used to study electromigration in Al-Cu interconnects.",
"doi": "10.25950/2dd77629",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y and Liu, C.-L and Borucki, L.J",
"doi": "10.1016/S1359-6454(99)00186-X",
"journal": "Acta Materialia",
"number": "11",
"pages": "3227 - 3231",
"recordkey": "MO_020851069572_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A new investigation of copper's role in enhancing Al\u2013Cu interconnect electromigration resistance from an atomistic view",
"volume": "47",
"year": "1999"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Liu et al. (1999) v000",
"created_on": "2019-07-09 14:23:14.444119",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_020851069572_000-1562793812-tr",
"created_on": "2019-07-10 16:35:10.920430",
"dependencies": []
},
"created_on": "2019-07-10 16:35:10.920430",
"inserted_on": "2019-07-10 23:03:11.698402",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.040926471352577,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.040926471352577e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.905148801237338,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 6.25673811008761e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_338600200739_000-1562793813-tr",
"path": "tr/TE_156715955670_007-and-MO_338600200739_000-1562793813-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_338600200739_000-1562793813-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"short-id": "MO_338600200739_000",
"kimid-prefix": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"kimid-typecode": "mo",
"kimid-number": "338600200739",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"type": "mo",
"kimnum": "338600200739",
"version": 0,
"shortcode": "MO_338600200739",
"kimcode": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"path": "mo/EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"approved": true,
"_id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Sm)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Finnis-Sinclair potential for the Al-Sm system developed by Mendelev et al. (2015) in EAM format. This is a semi-empirical potential for the Al90Sm10 alloy. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al\u2013Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010\u2009K\u2009s\u22121, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8centerdot1013\u2009K\u2009s\u22121. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.",
"doi": "10.25950/2ef556c6",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mendelev, M I and Zhang, F and Ye, Z and Sun, Y and Nguyen, M C and Wilson, S R and Wang, C Z and Ho, K M",
"bib": "http://dx.doi.org/10.1088/0965-0393/23/4/045013",
"doi": "10.1088/0965-0393/23/4/045013",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "4",
"pages": "045013",
"recordkey": "MO_338600200739_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Sm"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Mendelev et al. (2015) v000",
"created_on": "2019-07-09 14:23:15.080105",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_338600200739_000-1562793813-tr",
"created_on": "2019-07-10 16:35:20.292215",
"dependencies": []
},
"created_on": "2019-07-10 16:35:20.292215",
"inserted_on": "2019-07-10 23:03:20.514909",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.045259781181812,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.045259781181812e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.4106569537186253,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.464474832816929e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_106969701023_005-1562793813-tr",
"path": "tr/TE_156715955670_007-and-MO_106969701023_005-1562793813-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_106969701023_005-1562793813-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"short-id": "MO_106969701023_005",
"kimid-prefix": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"kimid-typecode": "mo",
"kimid-number": "106969701023",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"type": "mo",
"kimnum": "106969701023",
"version": 5,
"shortcode": "MO_106969701023",
"kimcode": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"path": "mo/EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"approved": true,
"_id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Mikhail I. Mendelev",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "Finnis-Sinclair potential developed by Mendelev et al. (2008) designed to simulate solidification in Al.",
"doi": "10.25950/c7946b4e",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": " M.I. Mendelev and M.J. Kramer and C.A. Becker and M. Asta",
"doi": "10.1080/14786430802206482",
"journal": "Philosophical Magazine",
"number": "12",
"pages": "1723--1750",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_106969701023_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid {Al} and {Cu}",
"volume": "88",
"year": "2008"
}
],
"species": [
"Al"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Al developed by Mendelev et al. (2008) v005",
"created_on": "2019-07-09 14:23:15.720091",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_106969701023_005-1562793813-tr",
"created_on": "2019-07-10 16:35:24.212125",
"dependencies": []
},
"created_on": "2019-07-10 16:35:24.212125",
"inserted_on": "2019-07-10 23:03:23.376793",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.051526293158533,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.051526293158533e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3621773198649607,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.386801896871643e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_109933561507_005-1562793814-tr",
"path": "tr/TE_156715955670_007-and-MO_109933561507_005-1562793814-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_109933561507_005-1562793814-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"short-id": "MO_109933561507_005",
"kimid-prefix": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"kimid-typecode": "mo",
"kimid-number": "109933561507",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"type": "mo",
"kimnum": "109933561507",
"version": 5,
"shortcode": "MO_109933561507",
"kimcode": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"path": "mo/EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"approved": true,
"_id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential developed by Mishin, Mehl and Papaconstantopoulos (2002) to accurately reproduce properties of the B2-NiAl phase of the Ni-Al system.",
"disclaimer": "This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.",
"doi": "10.25950/46227396",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mishin, Y. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.65.224114",
"issue": "22",
"journal": "Physical Review B",
"month": "Jun",
"numpages": "14",
"pages": "224114",
"publisher": "American Physical Society",
"recordkey": "MO_109933561507_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded-atom potential for {B2}--{NiAl}",
"volume": "65",
"year": "2002"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the B2-NiAl compound developed by Mishin, Mehl, and Papaconstantopoulos (2002) v005",
"created_on": "2019-07-09 14:23:17.360055",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_109933561507_005-1562793814-tr",
"created_on": "2019-07-10 16:35:33.835905",
"dependencies": []
},
"created_on": "2019-07-10 16:35:33.835905",
"inserted_on": "2019-07-10 23:03:32.554388",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049999862909317,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049999862909317e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3501310210518147,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.367501598546051e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_101214310689_005-1562793815-tr",
"path": "tr/TE_156715955670_007-and-MO_101214310689_005-1562793815-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_101214310689_005-1562793815-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"short-id": "MO_101214310689_005",
"kimid-prefix": "EAM_Dynamo_Mishin_2004_NiAl",
"kimid-typecode": "mo",
"kimid-number": "101214310689",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_Mishin_2004_NiAl",
"type": "mo",
"kimnum": "101214310689",
"version": 5,
"shortcode": "MO_101214310689",
"kimcode": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"path": "mo/EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"approved": true,
"_id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for the Ni-Al system developed by Mishin (2004) reproducing properties of several phases of this system including pure Ni and Al. During the development, the emphasis was placed on properties of the gamma and gamma' phases. The potential reproduces the Ni-rich part of the Ni-Al phase diagram.",
"doi": "10.25950/58d3fdeb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Y. Mishin",
"doi": "10.1016/j.actamat.2003.11.026",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "6",
"pages": "1451--1467",
"recordkey": "MO_101214310689_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the $\\gamma$ and $\\gamma$'-phases of the {N}i-{A}l system",
"volume": "52",
"year": "2004"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Mishin (2004) v005",
"created_on": "2019-07-09 14:23:16.840067",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_101214310689_005-1562793815-tr",
"created_on": "2019-07-10 16:35:37.475821",
"dependencies": []
},
"created_on": "2019-07-10 16:35:37.475821",
"inserted_on": "2019-07-10 23:03:35.381831",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.210718545317654,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.210718545317654e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.630232028721619,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.816272884497133e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_137572817842_000-1562793816-tr",
"path": "tr/TE_156715955670_007-and-MO_137572817842_000-1562793816-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_137572817842_000-1562793816-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"short-id": "MO_137572817842_000",
"kimid-prefix": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "137572817842",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "137572817842",
"version": 0,
"shortcode": "MO_137572817842",
"kimcode": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"path": "mo/EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"approved": true,
"_id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mn-Pd)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system. This model is also stored in OpenKIM for the IMD EAM driver, see https://openkim.org/cite/MO_878712978062_002",
"doi": "10.25950/bd7869bc",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Phys. Rev. B",
"pages": "054201",
"recordkey": "MO_137572817842_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v000",
"created_on": "2019-07-09 14:23:18.100039",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_137572817842_000-1562793816-tr",
"created_on": "2019-07-10 16:35:50.743518",
"dependencies": []
},
"created_on": "2019-07-10 16:35:50.743518",
"inserted_on": "2019-07-10 23:03:47.258735",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050010219216347,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050010219216347e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3900019328237847,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.43138184123708e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_120808805541_005-1562793817-tr",
"path": "tr/TE_156715955670_007-and-MO_120808805541_005-1562793817-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_120808805541_005-1562793817-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"short-id": "MO_120808805541_005",
"kimid-prefix": "EAM_Dynamo_SturgeonLaird_2000_Al",
"kimid-typecode": "mo",
"kimid-number": "120808805541",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_SturgeonLaird_2000_Al",
"type": "mo",
"kimnum": "120808805541",
"version": 5,
"shortcode": "MO_120808805541",
"kimcode": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"path": "mo/EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"approved": true,
"_id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This EAM model for Al is based on the model developed by Mei-Davenport, which we have optimized to give the correct experimental melting temperature.",
"disclaimer": "This model was developed as a prototype case for the Gibbs-Duhem protocol for optimizing melting points. As such, the melting point was the primary metric for its development. We have shown that the modifications to the original Mei-Davenport potential that we used to optimize T_m did not change the quality of the potential with respect to elastic constants, density, etc., but no systematic study of other properties was performed.",
"doi": "10.25950/d62edb43",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Sturgeon, Jess B. and Laird, Brian B.",
"doi": "10.1103/PhysRevB.62.14720",
"issue": "22",
"journal": "Physical Review B",
"month": "Dec",
"pages": "14720--14727",
"publisher": "American Physical Society",
"recordkey": "MO_120808805541_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
"volume": "62",
"year": "2000"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al optimized for melting temperature developed by Sturgeon and Laird (2000) v005",
"created_on": "2019-07-09 14:23:18.156038",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_120808805541_005-1562793817-tr",
"created_on": "2019-07-10 16:35:53.707450",
"dependencies": []
},
"created_on": "2019-07-10 16:35:53.707450",
"inserted_on": "2019-07-10 23:03:53.107721",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049696564674377,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049696564674378e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.368458048778834,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.396864733899033e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_284963179498_005-1562793817-tr",
"path": "tr/TE_156715955670_007-and-MO_284963179498_005-1562793817-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_284963179498_005-1562793817-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"short-id": "MO_284963179498_005",
"kimid-prefix": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"kimid-typecode": "mo",
"kimid-number": "284963179498",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"type": "mo",
"kimnum": "284963179498",
"version": 5,
"shortcode": "MO_284963179498",
"kimcode": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"path": "mo/EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"approved": true,
"_id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Diana Farkas",
"contributor-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"description": "Interatomic potentials of the embedded atom and embedded defect type were derived for the Co\u2013Al system by empirical fitting to the properties of the B2 CoAl phase. The embedded atom potentials reproduced most of the properties needed, except that, in using this method, the elastic constants cannot be fitted exactly because CoAl has a negative Cauchy pressure. In order to overcome this limitation and fit the elastic constants correctly, angular forces were added using the embedded defect technique. The effects of angular forces to the embedded atom potentials were seen in the elastic constants, particularly C44. Planar fault energies changed up to 30% in the {110} and {112} \u03b3 surfaces and the vacancy formation energies were also very sensitive to the non-central forces. Dislocation core structures and Peierls stress values were computed for the \u3008100\u3009 and \u3008111\u3009 dislocations without angular forces. As a general result, the dislocations with a planar core moved for critical stress values below 250 MPa in contrast with the nonplanar cores for which the critical stress values were above 1500 MPa. The easiest dislocations to move were the 1/2\u3008111\u3009 edge superpartials, and the overall preferred slip plane was {110}. These results were compared with experimental observations in CoAl and previously simulated dislocations in NiAl.",
"doi": "10.25950/32f48dd4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Vailh{\\'e}, C. and Farkas, D.",
"doi": "10.1557/JMR.1997.0340",
"journal": "Journal of Materials Research",
"number": "10",
"pages": "2559--2570",
"publisher": "Cambridge University Press",
"recordkey": "MO_284963179498_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Shear faults and dislocation core structures in {B2} {CoAl}",
"volume": "12",
"year": "1997"
}
],
"species": [
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Co-Al system developed by Vailh\u00e9 and Farkas (1997) v005",
"created_on": "2019-07-09 14:23:18.280035",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_284963179498_005-1562793817-tr",
"created_on": "2019-07-10 16:35:57.391366",
"dependencies": []
},
"created_on": "2019-07-10 16:35:57.391366",
"inserted_on": "2019-07-10 23:03:55.705914",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.024845376610756,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.024845376610756e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.6152453540545464,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.190084963922013e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_149316865608_005-1562793818-tr",
"path": "tr/TE_156715955670_007-and-MO_149316865608_005-1562793818-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_149316865608_005-1562793818-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"short-id": "MO_149316865608_005",
"kimid-prefix": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"kimid-typecode": "mo",
"kimid-number": "149316865608",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"type": "mo",
"kimnum": "149316865608",
"version": 5,
"shortcode": "MO_149316865608",
"kimcode": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"path": "mo/EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"approved": true,
"_id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Jonathan A Zimmerman",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"description": "EAM potential developed by Winey, Kubota and Gupta (Modelling Simul. Mater. Sci. Eng. v 17, 055004, 2009; MSMSE, v 18, 029801, 2010) for shock compression of aluminum at room and somewhat higher temperatures.",
"disclaimer": "Model was fit to room temperature properties and extrapolated, classical (i.e. non-quantum) low temperature properties. The intended application is for shock compression simulations, but validation against shock pressure conditions is limited. The model appears to provide accurate results in the elastic shock regime (i.e. pressure ~ 5 to 10 GPa), as documented in the paper by Zimmerman, Winey and Gupta (Phys. Rev. B, 2011). Behavior at higher pressures and in the elastic-plastic regime is unknown.",
"doi": "10.25950/23542694",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/18/2/029801",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "2",
"pages": "029801",
"recordkey": "MO_149316865608_005a",
"recordtype": "article",
"title": "Thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "18",
"year": "2010"
},
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/17/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"recordkey": "MO_149316865608_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "17",
"year": "2009"
},
{
"author": "Zimmerman, J. A. and Winey, J. M. and Gupta, Y. M.",
"doi": "10.1103/PhysRevB.83.184113",
"issue": "18",
"journal": "Physical Review B",
"month": "May",
"numpages": "7",
"pages": "184113",
"publisher": "American Physical Society",
"recordkey": "MO_149316865608_005c",
"recordtype": "article",
"title": "Elastic anisotropy of shocked aluminum single crystals: Use of molecular dynamics simulations",
"volume": "83",
"year": "2011"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al for shock compression at room and higher temperatures developed by Winey, Kubota and Gupta (2010) v005",
"created_on": "2019-07-09 14:23:18.684026",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_149316865608_005-1562793818-tr",
"created_on": "2019-07-10 16:36:00.267300",
"dependencies": []
},
"created_on": "2019-07-10 16:36:00.267300",
"inserted_on": "2019-07-10 23:03:58.698077",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.031999975442886,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.031999975442886e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.36069424418623,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.384425747692304e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_519613893196_000-1562793818-tr",
"path": "tr/TE_156715955670_007-and-MO_519613893196_000-1562793818-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_519613893196_000-1562793818-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"short-id": "MO_519613893196_000",
"kimid-prefix": "EAM_Dynamo_Zhakhovsky_2009_Al",
"kimid-typecode": "mo",
"kimid-number": "519613893196",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_Zhakhovsky_2009_Al",
"type": "mo",
"kimnum": "519613893196",
"version": 0,
"shortcode": "MO_519613893196",
"kimcode": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"path": "mo/EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"approved": true,
"_id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for Al due to Zhakhovsky et al. (2009). The potential is fitted by stress-matching method up to compression V/V0=0.3, bulk modulus B=81.57 GPa at (P=0,T=0). According to the developer, Vasily Zhakhovsky (VNIIA) (as reported by NIST IPRP), the potential was used in several works related to MD simulations of laser ablation and shock-wave loading, and the potential was designed to reproduce the cold stress curves, the shock Hugoniot, and the melting point with good accuracy.",
"doi": "10.25950/c3a79c52",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhakhovskii, V.V. and Inogamov, N.A. and Petrov, Yu.V. and Ashitkov, S.I. and Nishihara, K.",
"doi": "10.1016/j.apsusc.2009.04.082",
"journal": "Applied Surface Science",
"note": "Proceedings of the Sixth International Conference onPhoto-Excited Processes and Applications(6-ICPEPA)",
"number": "24",
"pages": "9592 - 9596",
"recordkey": "MO_519613893196_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials",
"volume": "255",
"year": "2009"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhakhovsky et al. (2009) v000",
"created_on": "2019-07-09 14:23:18.748025",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_519613893196_000-1562793818-tr",
"created_on": "2019-07-10 16:36:04.071213",
"dependencies": []
},
"created_on": "2019-07-10 16:36:04.071213",
"inserted_on": "2019-07-10 23:04:01.622971",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050180745124819,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050180745124819e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.580001517845638,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.735794734320796e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_131650261510_005-1562793819-tr",
"path": "tr/TE_156715955670_007-and-MO_131650261510_005-1562793819-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_131650261510_005-1562793819-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"short-id": "MO_131650261510_005",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"kimid-typecode": "mo",
"kimid-number": "131650261510",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"type": "mo",
"kimnum": "131650261510",
"version": 5,
"shortcode": "MO_131650261510",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Xiaowang Zhou",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"description": "An EAM potential for Al developed by Zhou, Johnson and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.",
"doi": "10.25950/ebdd9e47",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Physical Review B",
"month": "Apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_131650261510_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {CoFe}/{NiFe} multilayers",
"volume": "69",
"year": "2004"
},
{
"author": "Zhou, X. W. and Wadley, H. N. G and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"day": "14",
"doi": "10.1016/S1359-6454(01)00287-7",
"issn": "1359-6454",
"journal": "Acta Materialia",
"month": "11",
"number": "19",
"pages": "4005--4015",
"publisher": "Elsevier Limited",
"recordkey": "MO_131650261510_005b",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Johnson and Wadley (2004) v005",
"created_on": "2019-07-09 14:23:19.228014",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_131650261510_005-1562793819-tr",
"created_on": "2019-07-10 16:36:06.847150",
"dependencies": []
},
"created_on": "2019-07-10 16:36:06.847150",
"inserted_on": "2019-07-10 23:04:04.396169",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050199627876282,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050199627876282e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.580002264562824,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.735795930693613e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_060567868558_000-1562793819-tr",
"path": "tr/TE_156715955670_007-and-MO_060567868558_000-1562793819-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_060567868558_000-1562793819-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"short-id": "MO_060567868558_000",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"kimid-typecode": "mo",
"kimid-number": "060567868558",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"type": "mo",
"kimnum": "060567868558",
"version": 0,
"shortcode": "MO_060567868558",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nThe parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential distributed with LAMMPS (available in OpenKIM, https://openkim.org/cite/MO_049243498555_000).",
"doi": "10.25950/c775fc98",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_060567868558_000a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"url": "http://www.sciencedirect.com/science/article/pii/S1359645401002877",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"pages": "144113",
"recordkey": "MO_060567868558_000b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001); NIST retabulation",
"created_on": "2019-07-09 14:23:19.508008",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_060567868558_000-1562793819-tr",
"created_on": "2019-07-10 16:36:10.627064",
"dependencies": []
},
"created_on": "2019-07-10 16:36:10.627064",
"inserted_on": "2019-07-10 23:04:07.267557",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.081654928624631,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.081654928624631e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.579998659929092,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.735790155433721e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_049243498555_000-1562793819-tr",
"path": "tr/TE_156715955670_007-and-MO_049243498555_000-1562793819-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_049243498555_000-1562793819-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"short-id": "MO_049243498555_000",
"kimid-prefix": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"kimid-typecode": "mo",
"kimid-number": "049243498555",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"type": "mo",
"kimnum": "049243498555",
"version": 0,
"shortcode": "MO_049243498555",
"kimcode": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"path": "mo/EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nA retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_060567868558_000",
"doi": "10.25950/84f935c7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_049243498555_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_049243498555_000b",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001) v000",
"created_on": "2019-07-09 14:23:19.444009",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_049243498555_000-1562793819-tr",
"created_on": "2019-07-10 16:36:13.498998",
"dependencies": []
},
"created_on": "2019-07-10 16:36:13.498998",
"inserted_on": "2019-07-10 23:04:10.190421",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049999445676804,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049999445676804e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2987663104806515,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.285206260134775e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_117656786760_005-1562793820-tr",
"path": "tr/TE_156715955670_007-and-MO_117656786760_005-1562793820-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_117656786760_005-1562793820-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"short-id": "MO_117656786760_005",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"kimid-typecode": "mo",
"kimid-number": "117656786760",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"type": "mo",
"kimnum": "117656786760",
"version": 5,
"shortcode": "MO_117656786760",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Ti)",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al, \u03b1\u2212Ti, and \u03b3\u2212TiAl developed by fitting to a large database of experimental and ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in \u03b3\u2212TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in \u03b3\u2212TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that \u03b3\u2212TiAl is an antisite disorder compound, in agreement with experimental data.",
"doi": "10.25950/d3553497",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_117656786760_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ti-Al system developed by Zope and Mishin (2003) v000",
"created_on": "2019-07-09 14:23:19.724003",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_117656786760_005-1562793820-tr",
"created_on": "2019-07-10 16:36:20.134846",
"dependencies": []
},
"created_on": "2019-07-10 16:36:20.134846",
"inserted_on": "2019-07-10 23:04:16.355914",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.128871455788612,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.128871455788613e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.714143377621686,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.950713685924611e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_122703700223_003-1562793821-tr",
"path": "tr/TE_156715955670_007-and-MO_122703700223_003-1562793821-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_122703700223_003-1562793821-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"short-id": "MO_122703700223_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "122703700223",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"type": "mo",
"kimnum": "122703700223",
"version": 3,
"shortcode": "MO_122703700223",
"kimcode": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/ad45aa37",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_122703700223_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A v003",
"created_on": "2019-07-09 14:23:20.091995",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_122703700223_003-1562793821-tr",
"created_on": "2019-07-10 16:36:26.990690",
"dependencies": []
},
"created_on": "2019-07-10 16:36:26.990690",
"inserted_on": "2019-07-10 23:04:22.276684",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0737181305885315,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.073718130588532e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2101350368647172,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.143203305675596e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_128037485276_003-1562793821-tr",
"path": "tr/TE_156715955670_007-and-MO_128037485276_003-1562793821-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_128037485276_003-1562793821-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"short-id": "MO_128037485276_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "128037485276",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"type": "mo",
"kimnum": "128037485276",
"version": 3,
"shortcode": "MO_128037485276",
"kimcode": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/a978894d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_128037485276_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential B v003",
"created_on": "2019-07-09 14:23:20.159994",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_128037485276_003-1562793821-tr",
"created_on": "2019-07-10 16:36:30.374613",
"dependencies": []
},
"created_on": "2019-07-10 16:36:30.374613",
"inserted_on": "2019-07-10 23:04:25.378896",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.210700303316116,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.210700303316116e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.7262808682696096,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.970160089675893e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_878712978062_003-1562793822-tr",
"path": "tr/TE_156715955670_007-and-MO_878712978062_003-1562793822-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_878712978062_003-1562793822-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"short-id": "MO_878712978062_003",
"kimid-prefix": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "878712978062",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "878712978062",
"version": 3,
"shortcode": "MO_878712978062",
"kimcode": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"path": "mo/EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"approved": true,
"_id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structural models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.",
"disclaimer": "",
"doi": "10.25950/769f29cf",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Physical Review B",
"pages": "054201",
"recordkey": "MO_878712978062_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003",
"created_on": "2019-07-09 14:23:20.315990",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_878712978062_003-1562793822-tr",
"created_on": "2019-07-10 16:36:33.606539",
"dependencies": []
},
"created_on": "2019-07-10 16:36:33.606539",
"inserted_on": "2019-07-10 23:04:28.536508",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 3.994616635143757,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.994616635143757e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2848615793806077,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.262928425047773e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_115316750986_001-1562793823-tr",
"path": "tr/TE_156715955670_007-and-MO_115316750986_001-1562793823-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_115316750986_001-1562793823-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"short-id": "MO_115316750986_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"kimid-typecode": "mo",
"kimid-number": "115316750986",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"type": "mo",
"kimnum": "115316750986",
"version": 1,
"shortcode": "MO_115316750986",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). \n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nNote on the cutoff: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. In OpenKIM the model does not reliably have access to all the species in a parallel simulation, so the cutoff is always set to the cutoff associated with the largest supported atom (in this case Silver).\n\nFor single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n* This model was previously available as MO_118428466217_002. After the change to KIM API v2 the cutoff is handled in a marginally different way, and a new KIM model ID was assigned.",
"doi": "10.25950/485ab326",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_115316750986_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al",
"Ag",
"Au",
"Cu",
"Ni",
"Pd",
"Pt"
],
"title": "EMT potential for Al, Ni, Cu, Pd, Ag, Pt and Au developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.527985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_115316750986_001-1562793823-tr",
"created_on": "2019-07-10 16:36:43.506314",
"dependencies": []
},
"created_on": "2019-07-10 16:36:43.506314",
"inserted_on": "2019-07-10 23:04:42.435476",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 3.9946083426475525,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.994608342647553e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2848645340827995,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.262933159002547e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_623376124862_001-1562793824-tr",
"path": "tr/TE_156715955670_007-and-MO_623376124862_001-1562793824-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_623376124862_001-1562793824-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"short-id": "MO_623376124862_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"kimid-typecode": "mo",
"kimid-number": "623376124862",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"type": "mo",
"kimnum": "623376124862",
"version": 1,
"shortcode": "MO_623376124862",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nThis parametrization is appropriate for single-element simulations of aluminium (Al). For alloy simulations, please use the alloy parametrization EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt which uses a slightly larger cutoff to accomodate for all the elements, at the price of changing the properties of the individual elements marginally.\n\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nKNOWN ISSUES / BUGS:\n* On-the-fly modifications of the parameters is not supported, and should be implemented in the future.",
"doi": "10.25950/bdbaee6a",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_623376124862_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al"
],
"title": "EMT potential for Al developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.543985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_623376124862_001-1562793824-tr",
"created_on": "2019-07-10 16:36:47.386226",
"dependencies": []
},
"created_on": "2019-07-10 16:36:47.386226",
"inserted_on": "2019-07-10 23:04:45.464370",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 3.3281259313225746,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.328125931322575e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 22.482835549674917,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.602147348698027e-18
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_959249795837_003-1562793824-tr",
"path": "tr/TE_156715955670_007-and-MO_959249795837_003-1562793824-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_959249795837_003-1562793824-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"short-id": "MO_959249795837_003",
"kimid-prefix": "LJ_ElliottAkerson_2015_Universal",
"kimid-typecode": "mo",
"kimid-number": "959249795837",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ_ElliottAkerson_2015_Universal",
"type": "mo",
"kimnum": "959249795837",
"version": 3,
"shortcode": "MO_959249795837",
"kimcode": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"path": "mo/LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"approved": true,
"_id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "LJ__MD_414112407348_003",
"short-id": "MD_414112407348_003",
"kimid-prefix": "LJ",
"kimid-typecode": "md",
"kimid-number": "414112407348",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ",
"type": "md",
"kimnum": "414112407348",
"version": 3,
"shortcode": "MD_414112407348",
"kimcode": "LJ__MD_414112407348_003",
"path": "md/LJ__MD_414112407348_003",
"approved": true,
"_id": "LJ__MD_414112407348_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only \"like-like\" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values.",
"doi": "10.25950/ac258694",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"title": "Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003",
"created_on": "2019-07-09 14:22:46.260739",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a 'universal' parameterization for the LennardJones612 model driver for all species types supported by the KIM API. The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. See the README and params files for more details.",
"disclaimer": "This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.",
"doi": "10.25950/962b4967",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "LJ__MD_414112407348_003",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"species": [
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og",
"electron",
"user01",
"user02",
"user03",
"user04",
"user05",
"user06",
"user07",
"user08",
"user09",
"user10",
"user11",
"user12",
"user13",
"user14",
"user15",
"user16",
"user17",
"user18",
"user19",
"user20"
],
"title": "Efficient 'universal' shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003",
"created_on": "2019-07-09 14:23:21.595962",
"potential-type": "lj"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_959249795837_003-1562793824-tr",
"created_on": "2019-07-10 16:36:50.222161",
"dependencies": []
},
"created_on": "2019-07-10 16:36:50.222161",
"inserted_on": "2019-07-10 23:04:48.857377",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049994595348835,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049994595348835e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599998904079413,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313270302166e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_667696763561_000-1562793826-tr",
"path": "tr/TE_156715955670_007-and-SM_667696763561_000-1562793826-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_667696763561_000-1562793826-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"short-id": "SM_667696763561_000",
"kimid-prefix": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"kimid-typecode": "sm",
"kimid-number": "667696763561",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"type": "sm",
"kimnum": "667696763561",
"version": 0,
"shortcode": "SM_667696763561",
"kimcode": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"path": "sm/Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"makeable": true,
"subject": true,
"driver": false,
"description": "An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the \u03b8 and \u03b8\u2032 phases of this system. It predicts the \u03b8\u2032 phase to be more stable than \u03b8 at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoli\u0146\u0161, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys. Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ (https://www.ctcms.nist.gov/potentials/system/Al/faq.html#ADP).",
"title": "LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"doi": "10.25950/acf55448",
"domain": "openkim.org",
"kim-api-version": "2.1",
"source-citations": [
{
"title": "Interatomic potential for the {Al}-{Cu} system",
"author": "Apostol, F. and Mishin, Y.",
"journal": "Physical Review B",
"volume": "83",
"issue": "5",
"pages": "054116",
"numpages": "8",
"year": "2011",
"month": "Feb",
"publisher": "American Physical Society",
"doi": "10.1103/PhysRevB.83.054116",
"recordtype": "article",
"recordprimary": "recordprimary",
"recordkey": "SM_667696763561_000a"
}
],
"species": [
"Al",
"Cu"
],
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"simulator-name": "LAMMPS",
"publication-year": "2019",
"created_on": "2019-07-09 14:23:57.827165",
"simulator-potential": "adp",
"potential-type": "adp",
"developer": [
"bea17bc5-c8e7-455b-8abf-646f5fe5df63",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_667696763561_000-1562793826-tr",
"created_on": "2019-07-10 16:37:08.465746",
"dependencies": []
},
"created_on": "2019-07-10 16:37:08.465746",
"inserted_on": "2019-07-10 23:05:03.259998",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.046999558806419,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.046999558806419e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3569999984214602,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.378506913496501e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_871795249052_000-1562793827-tr",
"path": "tr/TE_156715955670_007-and-SM_871795249052_000-1562793827-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_871795249052_000-1562793827-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"short-id": "SM_871795249052_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "sm",
"kimid-number": "871795249052",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "sm",
"kimnum": "871795249052",
"version": 0,
"shortcode": "SM_871795249052",
"kimcode": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"path": "sm/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"contributor-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\n\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\n\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"doi": "10.25950/fcde776e",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"abstract": "We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 <= x <= 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ~40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"article-number": "215",
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"issn": "1996-1944",
"journal": "Materials",
"number": "2",
"recordkey": "SM_871795249052_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"url": "http://www.mdpi.com/1996-1944/12/2/215",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000",
"created_on": "2019-07-09 14:23:58.319154",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_871795249052_000-1562793827-tr",
"created_on": "2019-07-10 16:37:20.089483",
"dependencies": []
},
"created_on": "2019-07-10 16:37:20.089483",
"inserted_on": "2019-07-10 23:05:11.995499",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049999177455902,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049999177455902e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.353000014182151,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.372098232264711e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_656517352485_000-1562793827-tr",
"path": "tr/TE_156715955670_007-and-SM_656517352485_000-1562793827-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_656517352485_000-1562793827-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"short-id": "SM_656517352485_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "sm",
"kimid-number": "656517352485",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "sm",
"kimnum": "656517352485",
"version": 0,
"shortcode": "SM_656517352485",
"kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"doi": "10.25950/697b62a2",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"issue": "24",
"journal": "Physical Review B",
"month": "jun",
"numpages": "18",
"pages": "245102",
"publisher": "American Physical Society",
"recordkey": "SM_656517352485_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000",
"created_on": "2019-07-09 14:23:58.379153",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"23d1866d-3c1b-4089-8c8d-e3c4608e498f",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_656517352485_000-1562793827-tr",
"created_on": "2019-07-10 16:37:30.225253",
"dependencies": []
},
"created_on": "2019-07-10 16:37:30.225253",
"inserted_on": "2019-07-10 23:05:21.231015",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049998886883259,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049998886883259e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359989957384303,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383297355843919e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_721930391003_000-1562793828-tr",
"path": "tr/TE_156715955670_007-and-SM_721930391003_000-1562793828-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_721930391003_000-1562793828-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"short-id": "SM_721930391003_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"kimid-typecode": "sm",
"kimid-number": "721930391003",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"type": "sm",
"kimnum": "721930391003",
"version": 0,
"shortcode": "SM_721930391003",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/cab2388d",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_721930391003_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.431152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_721930391003_000-1562793828-tr",
"created_on": "2019-07-10 16:37:31.661220",
"dependencies": []
},
"created_on": "2019-07-10 16:37:31.661220",
"inserted_on": "2019-07-10 23:05:23.964985",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049998886883259,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049998886883259e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359989957384303,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383297355843919e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_811588957187_000-1562793828-tr",
"path": "tr/TE_156715955670_007-and-SM_811588957187_000-1562793828-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_811588957187_000-1562793828-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"short-id": "SM_811588957187_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"kimid-typecode": "sm",
"kimid-number": "811588957187",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"type": "sm",
"kimnum": "811588957187",
"version": 0,
"shortcode": "SM_811588957187",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/a95ca5d9",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_811588957187_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "LAMMPS MEAM potential for Al developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.427152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_811588957187_000-1562793828-tr",
"created_on": "2019-07-10 16:37:36.121119",
"dependencies": []
},
"created_on": "2019-07-10 16:37:36.121119",
"inserted_on": "2019-07-10 23:05:26.789163",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.047059699892998,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.047059699892998e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3338616572808855,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.341435204276977e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_404097633924_000-1562793829-tr",
"path": "tr/TE_156715955670_007-and-SM_404097633924_000-1562793829-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_404097633924_000-1562793829-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2019-07-10 16:23:23.499674",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"short-id": "SM_404097633924_000",
"kimid-prefix": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"kimid-typecode": "sm",
"kimid-number": "404097633924",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"type": "sm",
"kimnum": "404097633924",
"version": 0,
"shortcode": "SM_404097633924",
"kimcode": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"path": "sm/Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"approved": true,
"_id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono\u2013covalent character of the metal\u2013oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and energetic properties of the a-Al2O3 corundum structure at room temperature and pressure. The model exhibits a good transferability between five alumina polymorphs: corundum, Rh2O3 (II)-type, perovskite (Pbnm), CaIrO3-type and U2S3-type structures. The limit length is rc2sm=dc2**2.",
"doi": "10.25950/f8f6d5c4",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Salles, N. and Politano, O. and Amzallag, E. and T{\\'{e}}tot, R.",
"doi": "10.1016/j.commatsci.2015.09.017",
"journal": "Computational Materials Science",
"month": "jan",
"pages": "181--189",
"publisher": "Elsevier {BV}",
"recordkey": "SM_404097633924_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model",
"url": "https://doi.org/10.1016/j.commatsci.2015.09.017",
"volume": "111",
"year": "2016"
}
],
"species": [
"Al"
],
"title": "LAMMPS SMTBQ potential for Al developed by Salles et al. (2016) v000",
"created_on": "2019-07-09 14:23:58.507150",
"simulator-potential": "smtbq",
"potential-type": "smtbq",
"developer": [
"d2612b53-b58e-494c-89d8-8a6871a426f4",
"866ec23f-e57c-49b3-8184-fda75e9e3d3c",
"bd84e210-e9e7-4150-b7e4-fa088fefe374",
"22169098-ace0-4633-b334-f61d852e53f3"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_404097633924_000-1562793829-tr",
"created_on": "2019-07-10 16:37:43.748946",
"dependencies": []
},
"created_on": "2019-07-10 16:37:43.748946",
"inserted_on": "2019-07-10 23:05:38.429917",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7050407975912094,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.705040797591209e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.311086735054284,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.304945756344978e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_418978237058_005-1562794725-tr",
"path": "tr/TE_272202056996_007-and-MO_418978237058_005-1562794725-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_418978237058_005-1562794725-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"short-id": "MO_418978237058_005",
"kimid-prefix": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"kimid-typecode": "mo",
"kimid-number": "418978237058",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
"type": "mo",
"kimnum": "418978237058",
"version": 5,
"shortcode": "MO_418978237058",
"kimcode": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"path": "mo/EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"approved": true,
"_id": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Michael I. Baskes",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"description": "EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated 2007-11-30. The .fs form of the file stored in LAMMPS does not take advantage of the generality of the Finnis-Sinclair format, and stores identical copies of the electron density functions so that the potential reverts to the simpler .alloy EAM form. Only the .alloy form is stored in OpenKIM.",
"doi": "10.25950/3ea7788d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "05936d64-2312-402a-9873-5b6799e9f6db",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J E Angelo and N R Moody and M I Baskes",
"doi": "10.1088/0965-0393/3/3/001",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "3",
"pages": "289--307",
"recordkey": "MO_418978237058_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Trapping of hydrogen to lattice defects in nickel",
"volume": "3",
"year": "1995"
},
{
"author": "M I Baskes and Xianwei Sha and J E Angelo and N R Moody",
"doi": "10.1088/0965-0393/5/6/007",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "651--652",
"recordkey": "MO_418978237058_005b",
"recordtype": "article",
"title": "Correction: {T}rapping of hydrogen to lattice defects in nickel",
"volume": "5",
"year": "1997"
}
],
"species": [
"Ni",
"Al",
"H"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005",
"created_on": "2019-07-09 14:23:13.356143",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_418978237058_005-1562794725-tr",
"created_on": "2019-07-10 16:50:03.120479",
"dependencies": []
},
"created_on": "2019-07-10 16:50:03.120479",
"inserted_on": "2019-07-10 23:39:10.263948",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7547725290060043,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754772529006004e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0057587645881276,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.815756420387789e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_123629422045_005-1562794726-tr",
"path": "tr/TE_272202056996_007-and-MO_123629422045_005-1562794726-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_123629422045_005-1562794726-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"short-id": "MO_123629422045_005",
"kimid-prefix": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "123629422045",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "123629422045",
"version": 5,
"shortcode": "MO_123629422045",
"kimcode": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"path": "mo/EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"approved": true,
"_id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/7cd2a6ab",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_123629422045_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v005",
"created_on": "2019-07-09 14:23:13.700136",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_123629422045_005-1562794726-tr",
"created_on": "2019-07-10 16:50:04.700444",
"dependencies": []
},
"created_on": "2019-07-10 16:50:04.700444",
"inserted_on": "2019-07-10 23:39:16.339017",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.572097525000572,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.572097525000572e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.8037728459799336,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.492139303862929e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_042691367780_000-1562794727-tr",
"path": "tr/TE_272202056996_007-and-MO_042691367780_000-1562794727-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_042691367780_000-1562794727-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"short-id": "MO_042691367780_000",
"kimid-prefix": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"kimid-typecode": "mo",
"kimid-number": "042691367780",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_FarkasJones_1996_NbTiAl",
"type": "mo",
"kimnum": "042691367780",
"version": 0,
"shortcode": "MO_042691367780",
"kimcode": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"path": "mo/EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"approved": true,
"_id": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Nb.html#Nb-Ti-Al)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the phase. A second interatomic potential was developed for the Nb-Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al and Ti potentials used here are the same as those used in our previous work to derive Ti-Al potentials based on TiAl. This allows the use of the present potentials in conjunction with those previously derived interactions to study ternary Nb-Ti-Al alloys. The potentials were used to calculate the heats of solution of Al and Ti in Nb, and to simulate the orthorhombic phase.",
"doi": "10.25950/3eacab42",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Farkas, Diana and Jones, Chris",
"doi": "10.1088/0965-0393/4/1/004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "1",
"pages": "23",
"recordkey": "MO_042691367780_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
"volume": "4",
"year": "1996"
}
],
"species": [
"Nb",
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000",
"created_on": "2019-07-09 14:23:13.748135",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_042691367780_000-1562794727-tr",
"created_on": "2019-07-10 16:50:06.276409",
"dependencies": []
},
"created_on": "2019-07-10 16:50:06.276409",
"inserted_on": "2019-07-10 23:39:19.403319",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6294282972812653,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.629428297281265e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 1.2197754023187208,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 1.954295632221969e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_411692133366_000-1562794727-tr",
"path": "tr/TE_272202056996_007-and-MO_411692133366_000-1562794727-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_411692133366_000-1562794727-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"short-id": "MO_411692133366_000",
"kimid-prefix": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"kimid-typecode": "mo",
"kimid-number": "411692133366",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al",
"type": "mo",
"kimnum": "411692133366",
"version": 0,
"shortcode": "MO_411692133366",
"kimcode": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"path": "mo/EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"approved": true,
"_id": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This effective medium theory (EMT) parameter file for Al (Al_jnp.eam) was obtained from the LAMMPS distribution and is dated 2007-06-11. The file header cites a 1987 PRB paper by Jacobsen, Norskov and Puska.",
"doi": "10.25950/5a2827f4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Jacobsen, K. W. and Norskov, J. K. and Puska, M. J.",
"doi": "10.1103/PhysRevB.35.7423",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "7423--7442",
"publisher": "American Physical Society",
"recordkey": "MO_411692133366_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic interactions in the effective-medium theory",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.35.7423",
"volume": "35",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EMT potential (LAMMPS cubic hermite tabulation) for Al developed by Karsten, Norskov and Puska (1987) v000",
"created_on": "2019-07-09 14:23:14.364121",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_411692133366_000-1562794727-tr",
"created_on": "2019-07-10 16:50:06.452405",
"dependencies": []
},
"created_on": "2019-07-10 16:50:06.452405",
"inserted_on": "2019-07-10 23:39:22.406877",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7584478110074997,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.7584478110075e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.004368052187713,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.813528253493589e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_019873715786_000-1562794728-tr",
"path": "tr/TE_272202056996_007-and-MO_019873715786_000-1562794728-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_019873715786_000-1562794728-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"short-id": "MO_019873715786_000",
"kimid-prefix": "EAM_Dynamo_LiuAdams_1998_AlMg",
"kimid-typecode": "mo",
"kimid-number": "019873715786",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuAdams_1998_AlMg",
"type": "mo",
"kimnum": "019873715786",
"version": 0,
"shortcode": "MO_019873715786",
"kimcode": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"path": "mo/EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"approved": true,
"_id": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg). Note: The parameter file was modified replacing Fortran double precision notation with standard exponential notation.",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al.",
"doi": "10.25950/3f4d32ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y. and Adams, J.B.",
"doi": "10.1016/S1359-6454(98)00038-X",
"journal": "Acta Materialia",
"number": "10",
"pages": "3467 - 3476",
"recordkey": "MO_019873715786_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Grain-boundary segregation in Al\u201310%Mg alloys at hot working temperatures",
"volume": "46",
"year": "1998"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000",
"created_on": "2019-07-09 14:23:14.432120",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_019873715786_000-1562794728-tr",
"created_on": "2019-07-10 16:50:08.072370",
"dependencies": []
},
"created_on": "2019-07-10 16:50:08.072370",
"inserted_on": "2019-07-10 23:39:31.561451",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.758455991744995,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.758455991744995e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.004347770929883,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.813495759336453e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_051157671505_000-1562794729-tr",
"path": "tr/TE_272202056996_007-and-MO_051157671505_000-1562794729-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_051157671505_000-1562794729-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"short-id": "MO_051157671505_000",
"kimid-prefix": "EAM_Dynamo_LiuErcolessiAdams_2004_Al",
"kimid-typecode": "mo",
"kimid-number": "051157671505",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuErcolessiAdams_2004_Al",
"type": "mo",
"kimnum": "051157671505",
"version": 0,
"shortcode": "MO_051157671505",
"kimcode": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"path": "mo/EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"approved": true,
"_id": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"content-other-locations": "http://enpub.fulton.asu.edu/cms/potentials/main/main.htm",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for Al developed by Liu, Ercolessi and Adams (2004). This is a new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, it is found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).",
"doi": "10.25950/8ade9378",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, Xiang-Yang and Ercolessi, Furio and Adams, James B",
"doi": "10.1088/0965-0393/12/4/007",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "4",
"pages": "665",
"recordkey": "MO_051157671505_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy",
"volume": "12",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Liu, Ercolessi and Adams (2004) v000",
"created_on": "2019-07-09 14:23:14.440119",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_051157671505_000-1562794729-tr",
"created_on": "2019-07-10 16:50:09.600336",
"dependencies": []
},
"created_on": "2019-07-10 16:50:09.600336",
"inserted_on": "2019-07-10 23:39:35.839843",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7543076425790787,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754307642579079e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0075635100316895,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.818647941343959e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_020851069572_000-1562794729-tr",
"path": "tr/TE_272202056996_007-and-MO_020851069572_000-1562794729-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_020851069572_000-1562794729-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"short-id": "MO_020851069572_000",
"kimid-prefix": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"kimid-typecode": "mo",
"kimid-number": "020851069572",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu",
"type": "mo",
"kimnum": "020851069572",
"version": 0,
"shortcode": "MO_020851069572",
"kimcode": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"path": "mo/EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"approved": true,
"_id": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"content-other-locations": "http://enpub.fulton.asu.edu/cms/potentials/main/main.htm",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Cu system developed by Liu et al. (1999). The potential was used to study electromigration in Al-Cu interconnects.",
"doi": "10.25950/2dd77629",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Liu, X.-Y and Liu, C.-L and Borucki, L.J",
"doi": "10.1016/S1359-6454(99)00186-X",
"journal": "Acta Materialia",
"number": "11",
"pages": "3227 - 3231",
"recordkey": "MO_020851069572_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A new investigation of copper's role in enhancing Al\u2013Cu interconnect electromigration resistance from an atomistic view",
"volume": "47",
"year": "1999"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Liu et al. (1999) v000",
"created_on": "2019-07-09 14:23:14.444119",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_020851069572_000-1562794729-tr",
"created_on": "2019-07-10 16:50:09.780332",
"dependencies": []
},
"created_on": "2019-07-10 16:50:09.780332",
"inserted_on": "2019-07-10 23:39:40.197454",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7305537462234497,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.73055374622345e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.597294950285659,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.763501867469581e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_338600200739_000-1562794732-tr",
"path": "tr/TE_272202056996_007-and-MO_338600200739_000-1562794732-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_338600200739_000-1562794732-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"short-id": "MO_338600200739_000",
"kimid-prefix": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"kimid-typecode": "mo",
"kimid-number": "338600200739",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_MendelevFangYe_2015_AlSm",
"type": "mo",
"kimnum": "338600200739",
"version": 0,
"shortcode": "MO_338600200739",
"kimcode": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"path": "mo/EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"approved": true,
"_id": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Sm)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Finnis-Sinclair potential for the Al-Sm system developed by Mendelev et al. (2015) in EAM format. This is a semi-empirical potential for the Al90Sm10 alloy. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al\u2013Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010\u2009K\u2009s\u22121, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8centerdot1013\u2009K\u2009s\u22121. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.",
"doi": "10.25950/2ef556c6",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mendelev, M I and Zhang, F and Ye, Z and Sun, Y and Nguyen, M C and Wilson, S R and Wang, C Z and Ho, K M",
"bib": "http://dx.doi.org/10.1088/0965-0393/23/4/045013",
"doi": "10.1088/0965-0393/23/4/045013",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "4",
"pages": "045013",
"recordkey": "MO_338600200739_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Sm"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Mendelev et al. (2015) v000",
"created_on": "2019-07-09 14:23:15.080105",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_338600200739_000-1562794732-tr",
"created_on": "2019-07-10 16:50:12.264277",
"dependencies": []
},
"created_on": "2019-07-10 16:50:12.264277",
"inserted_on": "2019-07-10 23:39:50.382902",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7132631987333298,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.71326319873333e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.098299234677874,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.964022598043422e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_106969701023_005-1562794732-tr",
"path": "tr/TE_272202056996_007-and-MO_106969701023_005-1562794732-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_106969701023_005-1562794732-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"short-id": "MO_106969701023_005",
"kimid-prefix": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"kimid-typecode": "mo",
"kimid-number": "106969701023",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MendelevKramerBecker_2008_Al",
"type": "mo",
"kimnum": "106969701023",
"version": 5,
"shortcode": "MO_106969701023",
"kimcode": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"path": "mo/EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"approved": true,
"_id": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Mikhail I. Mendelev",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "Finnis-Sinclair potential developed by Mendelev et al. (2008) designed to simulate solidification in Al.",
"doi": "10.25950/c7946b4e",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": " M.I. Mendelev and M.J. Kramer and C.A. Becker and M. Asta",
"doi": "10.1080/14786430802206482",
"journal": "Philosophical Magazine",
"number": "12",
"pages": "1723--1750",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_106969701023_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid {Al} and {Cu}",
"volume": "88",
"year": "2008"
}
],
"species": [
"Al"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Al developed by Mendelev et al. (2008) v005",
"created_on": "2019-07-09 14:23:15.720091",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_106969701023_005-1562794732-tr",
"created_on": "2019-07-10 16:50:13.728245",
"dependencies": []
},
"created_on": "2019-07-10 16:50:13.728245",
"inserted_on": "2019-07-10 23:39:53.589793",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.757137894630432,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.757137894630432e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9471808163210254,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.721904201179806e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_109933561507_005-1562794734-tr",
"path": "tr/TE_272202056996_007-and-MO_109933561507_005-1562794734-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_109933561507_005-1562794734-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"short-id": "MO_109933561507_005",
"kimid-prefix": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"kimid-typecode": "mo",
"kimid-number": "109933561507",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl",
"type": "mo",
"kimnum": "109933561507",
"version": 5,
"shortcode": "MO_109933561507",
"kimcode": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"path": "mo/EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"approved": true,
"_id": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential developed by Mishin, Mehl and Papaconstantopoulos (2002) to accurately reproduce properties of the B2-NiAl phase of the Ni-Al system.",
"disclaimer": "This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.",
"doi": "10.25950/46227396",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Mishin, Y. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.65.224114",
"issue": "22",
"journal": "Physical Review B",
"month": "Jun",
"numpages": "14",
"pages": "224114",
"publisher": "American Physical Society",
"recordkey": "MO_109933561507_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded-atom potential for {B2}--{NiAl}",
"volume": "65",
"year": "2002"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the B2-NiAl compound developed by Mishin, Mehl, and Papaconstantopoulos (2002) v005",
"created_on": "2019-07-09 14:23:17.360055",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_109933561507_005-1562794734-tr",
"created_on": "2019-07-10 16:50:15.848198",
"dependencies": []
},
"created_on": "2019-07-10 16:50:15.848198",
"inserted_on": "2019-07-10 23:40:02.909610",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.725776359438896,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.725776359438896e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0535200667730455,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.892278462127429e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_101214310689_005-1562794734-tr",
"path": "tr/TE_272202056996_007-and-MO_101214310689_005-1562794734-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_101214310689_005-1562794734-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"short-id": "MO_101214310689_005",
"kimid-prefix": "EAM_Dynamo_Mishin_2004_NiAl",
"kimid-typecode": "mo",
"kimid-number": "101214310689",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_Mishin_2004_NiAl",
"type": "mo",
"kimnum": "101214310689",
"version": 5,
"shortcode": "MO_101214310689",
"kimcode": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"path": "mo/EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"approved": true,
"_id": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for the Ni-Al system developed by Mishin (2004) reproducing properties of several phases of this system including pure Ni and Al. During the development, the emphasis was placed on properties of the gamma and gamma' phases. The potential reproduces the Ni-rich part of the Ni-Al phase diagram.",
"doi": "10.25950/58d3fdeb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Y. Mishin",
"doi": "10.1016/j.actamat.2003.11.026",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "6",
"pages": "1451--1467",
"recordkey": "MO_101214310689_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the $\\gamma$ and $\\gamma$'-phases of the {N}i-{A}l system",
"volume": "52",
"year": "2004"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Mishin (2004) v005",
"created_on": "2019-07-09 14:23:16.840067",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_101214310689_005-1562794734-tr",
"created_on": "2019-07-10 16:50:17.348165",
"dependencies": []
},
"created_on": "2019-07-10 16:50:17.348165",
"inserted_on": "2019-07-10 23:40:05.901481",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.847320906817913,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.847320906817913e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.5735659343229274,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.725483792859503e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_137572817842_000-1562794736-tr",
"path": "tr/TE_272202056996_007-and-MO_137572817842_000-1562794736-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_137572817842_000-1562794736-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"short-id": "MO_137572817842_000",
"kimid-prefix": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "137572817842",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "137572817842",
"version": 0,
"shortcode": "MO_137572817842",
"kimcode": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"path": "mo/EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"approved": true,
"_id": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mn-Pd)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system. This model is also stored in OpenKIM for the IMD EAM driver, see https://openkim.org/cite/MO_878712978062_002",
"doi": "10.25950/bd7869bc",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Phys. Rev. B",
"pages": "054201",
"recordkey": "MO_137572817842_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v000",
"created_on": "2019-07-09 14:23:18.100039",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_137572817842_000-1562794736-tr",
"created_on": "2019-07-10 16:50:20.044106",
"dependencies": []
},
"created_on": "2019-07-10 16:50:20.044106",
"inserted_on": "2019-07-10 23:40:17.972344",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.699861377477646,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.699861377477646e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.064669726507026,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.910142186283087e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_120808805541_005-1562794736-tr",
"path": "tr/TE_272202056996_007-and-MO_120808805541_005-1562794736-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_120808805541_005-1562794736-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"short-id": "MO_120808805541_005",
"kimid-prefix": "EAM_Dynamo_SturgeonLaird_2000_Al",
"kimid-typecode": "mo",
"kimid-number": "120808805541",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_SturgeonLaird_2000_Al",
"type": "mo",
"kimnum": "120808805541",
"version": 5,
"shortcode": "MO_120808805541",
"kimcode": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"path": "mo/EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"approved": true,
"_id": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ryan S. Elliott",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This EAM model for Al is based on the model developed by Mei-Davenport, which we have optimized to give the correct experimental melting temperature.",
"disclaimer": "This model was developed as a prototype case for the Gibbs-Duhem protocol for optimizing melting points. As such, the melting point was the primary metric for its development. We have shown that the modifications to the original Mei-Davenport potential that we used to optimize T_m did not change the quality of the potential with respect to elastic constants, density, etc., but no systematic study of other properties was performed.",
"doi": "10.25950/d62edb43",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Sturgeon, Jess B. and Laird, Brian B.",
"doi": "10.1103/PhysRevB.62.14720",
"issue": "22",
"journal": "Physical Review B",
"month": "Dec",
"pages": "14720--14727",
"publisher": "American Physical Society",
"recordkey": "MO_120808805541_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
"volume": "62",
"year": "2000"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al optimized for melting temperature developed by Sturgeon and Laird (2000) v005",
"created_on": "2019-07-09 14:23:18.156038",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_120808805541_005-1562794736-tr",
"created_on": "2019-07-10 16:50:20.868088",
"dependencies": []
},
"created_on": "2019-07-10 16:50:20.868088",
"inserted_on": "2019-07-10 23:40:21.097405",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6987149491906166,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.698714949190617e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.228796197579145,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.173101781089244e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_284963179498_005-1562794737-tr",
"path": "tr/TE_272202056996_007-and-MO_284963179498_005-1562794737-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_284963179498_005-1562794737-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"short-id": "MO_284963179498_005",
"kimid-prefix": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"kimid-typecode": "mo",
"kimid-number": "284963179498",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_VailheFarkas_1997_CoAl",
"type": "mo",
"kimnum": "284963179498",
"version": 5,
"shortcode": "MO_284963179498",
"kimcode": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"path": "mo/EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"approved": true,
"_id": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Diana Farkas",
"contributor-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"description": "Interatomic potentials of the embedded atom and embedded defect type were derived for the Co\u2013Al system by empirical fitting to the properties of the B2 CoAl phase. The embedded atom potentials reproduced most of the properties needed, except that, in using this method, the elastic constants cannot be fitted exactly because CoAl has a negative Cauchy pressure. In order to overcome this limitation and fit the elastic constants correctly, angular forces were added using the embedded defect technique. The effects of angular forces to the embedded atom potentials were seen in the elastic constants, particularly C44. Planar fault energies changed up to 30% in the {110} and {112} \u03b3 surfaces and the vacancy formation energies were also very sensitive to the non-central forces. Dislocation core structures and Peierls stress values were computed for the \u3008100\u3009 and \u3008111\u3009 dislocations without angular forces. As a general result, the dislocations with a planar core moved for critical stress values below 250 MPa in contrast with the nonplanar cores for which the critical stress values were above 1500 MPa. The easiest dislocations to move were the 1/2\u3008111\u3009 edge superpartials, and the overall preferred slip plane was {110}. These results were compared with experimental observations in CoAl and previously simulated dislocations in NiAl.",
"doi": "10.25950/32f48dd4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Vailh{\\'e}, C. and Farkas, D.",
"doi": "10.1557/JMR.1997.0340",
"journal": "Journal of Materials Research",
"number": "10",
"pages": "2559--2570",
"publisher": "Cambridge University Press",
"recordkey": "MO_284963179498_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Shear faults and dislocation core structures in {B2} {CoAl}",
"volume": "12",
"year": "1997"
}
],
"species": [
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Co-Al system developed by Vailh\u00e9 and Farkas (1997) v005",
"created_on": "2019-07-09 14:23:18.280035",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_284963179498_005-1562794737-tr",
"created_on": "2019-07-10 16:50:22.188059",
"dependencies": []
},
"created_on": "2019-07-10 16:50:22.188059",
"inserted_on": "2019-07-10 23:40:24.289185",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.701138861477375,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.701138861477375e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.3944309465568865,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.836301282693458e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_149316865608_005-1562794737-tr",
"path": "tr/TE_272202056996_007-and-MO_149316865608_005-1562794737-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_149316865608_005-1562794737-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"short-id": "MO_149316865608_005",
"kimid-prefix": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"kimid-typecode": "mo",
"kimid-number": "149316865608",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_WineyKubotaGupta_2010_Al",
"type": "mo",
"kimnum": "149316865608",
"version": 5,
"shortcode": "MO_149316865608",
"kimcode": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"path": "mo/EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"approved": true,
"_id": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Jonathan A Zimmerman",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"description": "EAM potential developed by Winey, Kubota and Gupta (Modelling Simul. Mater. Sci. Eng. v 17, 055004, 2009; MSMSE, v 18, 029801, 2010) for shock compression of aluminum at room and somewhat higher temperatures.",
"disclaimer": "Model was fit to room temperature properties and extrapolated, classical (i.e. non-quantum) low temperature properties. The intended application is for shock compression simulations, but validation against shock pressure conditions is limited. The model appears to provide accurate results in the elastic shock regime (i.e. pressure ~ 5 to 10 GPa), as documented in the paper by Zimmerman, Winey and Gupta (Phys. Rev. B, 2011). Behavior at higher pressures and in the elastic-plastic regime is unknown.",
"doi": "10.25950/23542694",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "58ffc68c-c4b6-4972-a9dd-ecc48374e731",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/18/2/029801",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "2",
"pages": "029801",
"recordkey": "MO_149316865608_005a",
"recordtype": "article",
"title": "Thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "18",
"year": "2010"
},
{
"author": "J M Winey and Alison Kubota and Y M Gupta",
"doi": "10.1088/0965-0393/17/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"recordkey": "MO_149316865608_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum",
"volume": "17",
"year": "2009"
},
{
"author": "Zimmerman, J. A. and Winey, J. M. and Gupta, Y. M.",
"doi": "10.1103/PhysRevB.83.184113",
"issue": "18",
"journal": "Physical Review B",
"month": "May",
"numpages": "7",
"pages": "184113",
"publisher": "American Physical Society",
"recordkey": "MO_149316865608_005c",
"recordtype": "article",
"title": "Elastic anisotropy of shocked aluminum single crystals: Use of molecular dynamics simulations",
"volume": "83",
"year": "2011"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al for shock compression at room and higher temperatures developed by Winey, Kubota and Gupta (2010) v005",
"created_on": "2019-07-09 14:23:18.684026",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_149316865608_005-1562794737-tr",
"created_on": "2019-07-10 16:50:22.372055",
"dependencies": []
},
"created_on": "2019-07-10 16:50:22.372055",
"inserted_on": "2019-07-10 23:40:27.402554",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6902557760477066,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.690255776047707e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.999445617002386,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.805641642922255e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_519613893196_000-1562794738-tr",
"path": "tr/TE_272202056996_007-and-MO_519613893196_000-1562794738-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_519613893196_000-1562794738-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"short-id": "MO_519613893196_000",
"kimid-prefix": "EAM_Dynamo_Zhakhovsky_2009_Al",
"kimid-typecode": "mo",
"kimid-number": "519613893196",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_Zhakhovsky_2009_Al",
"type": "mo",
"kimnum": "519613893196",
"version": 0,
"shortcode": "MO_519613893196",
"kimcode": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"path": "mo/EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"approved": true,
"_id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for Al due to Zhakhovsky et al. (2009). The potential is fitted by stress-matching method up to compression V/V0=0.3, bulk modulus B=81.57 GPa at (P=0,T=0). According to the developer, Vasily Zhakhovsky (VNIIA) (as reported by NIST IPRP), the potential was used in several works related to MD simulations of laser ablation and shock-wave loading, and the potential was designed to reproduce the cold stress curves, the shock Hugoniot, and the melting point with good accuracy.",
"doi": "10.25950/c3a79c52",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhakhovskii, V.V. and Inogamov, N.A. and Petrov, Yu.V. and Ashitkov, S.I. and Nishihara, K.",
"doi": "10.1016/j.apsusc.2009.04.082",
"journal": "Applied Surface Science",
"note": "Proceedings of the Sixth International Conference onPhoto-Excited Processes and Applications(6-ICPEPA)",
"number": "24",
"pages": "9592 - 9596",
"recordkey": "MO_519613893196_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials",
"volume": "255",
"year": "2009"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhakhovsky et al. (2009) v000",
"created_on": "2019-07-09 14:23:18.748025",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_519613893196_000-1562794738-tr",
"created_on": "2019-07-10 16:50:23.860022",
"dependencies": []
},
"created_on": "2019-07-10 16:50:23.860022",
"inserted_on": "2019-07-10 23:40:30.364258",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7164804339408875,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.716480433940888e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.4354041242229663,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.504124170829936e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_131650261510_005-1562794738-tr",
"path": "tr/TE_272202056996_007-and-MO_131650261510_005-1562794738-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_131650261510_005-1562794738-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"short-id": "MO_131650261510_005",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"kimid-typecode": "mo",
"kimid-number": "131650261510",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al",
"type": "mo",
"kimnum": "131650261510",
"version": 5,
"shortcode": "MO_131650261510",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Xiaowang Zhou",
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"description": "An EAM potential for Al developed by Zhou, Johnson and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.",
"doi": "10.25950/ebdd9e47",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Physical Review B",
"month": "Apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_131650261510_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {CoFe}/{NiFe} multilayers",
"volume": "69",
"year": "2004"
},
{
"author": "Zhou, X. W. and Wadley, H. N. G and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"day": "14",
"doi": "10.1016/S1359-6454(01)00287-7",
"issn": "1359-6454",
"journal": "Acta Materialia",
"month": "11",
"number": "19",
"pages": "4005--4015",
"publisher": "Elsevier Limited",
"recordkey": "MO_131650261510_005b",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Johnson and Wadley (2004) v005",
"created_on": "2019-07-09 14:23:19.228014",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_131650261510_005-1562794738-tr",
"created_on": "2019-07-10 16:50:24.040018",
"dependencies": []
},
"created_on": "2019-07-10 16:50:24.040018",
"inserted_on": "2019-07-10 23:40:33.398456",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7164990603923798,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.71649906039238e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.435405084513154,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.504125709384424e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_060567868558_000-1562794739-tr",
"path": "tr/TE_272202056996_007-and-MO_060567868558_000-1562794739-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_060567868558_000-1562794739-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"short-id": "MO_060567868558_000",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"kimid-typecode": "mo",
"kimid-number": "060567868558",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al",
"type": "mo",
"kimnum": "060567868558",
"version": 0,
"shortcode": "MO_060567868558",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nThe parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential distributed with LAMMPS (available in OpenKIM, https://openkim.org/cite/MO_049243498555_000).",
"doi": "10.25950/c775fc98",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_060567868558_000a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"url": "http://www.sciencedirect.com/science/article/pii/S1359645401002877",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"pages": "144113",
"recordkey": "MO_060567868558_000b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001); NIST retabulation",
"created_on": "2019-07-09 14:23:19.508008",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_060567868558_000-1562794739-tr",
"created_on": "2019-07-10 16:50:25.515985",
"dependencies": []
},
"created_on": "2019-07-10 16:50:25.515985",
"inserted_on": "2019-07-10 23:40:36.367985",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.711505115032196,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.711505115032196e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3812311725805566,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.417329534228739e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_049243498555_000-1562794739-tr",
"path": "tr/TE_272202056996_007-and-MO_049243498555_000-1562794739-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_049243498555_000-1562794739-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"short-id": "MO_049243498555_000",
"kimid-prefix": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"kimid-typecode": "mo",
"kimid-number": "049243498555",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al",
"type": "mo",
"kimnum": "049243498555",
"version": 0,
"shortcode": "MO_049243498555",
"kimcode": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"path": "mo/EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"approved": true,
"_id": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Ellad Tadmor",
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "An EAM potential for Al developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.\n\nA retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_060567868558_000",
"doi": "10.25950/84f935c7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zhou, X.W. and Wadley, H.N.G. and Johnson, R.A. and Larson, D.J. and Tabat, N. and Cerezo, A. and Petford-Long, A.K. and Smith, G.D.W. and Clifton, P.H. and Martens, R.L. and Kelly, T.F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_049243498555_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "apr",
"numpages": "10",
"pages": "144113",
"publisher": "American Physical Society",
"recordkey": "MO_049243498555_000b",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Wadley and Johnson (2001) v000",
"created_on": "2019-07-09 14:23:19.444009",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_049243498555_000-1562794739-tr",
"created_on": "2019-07-10 16:50:25.683982",
"dependencies": []
},
"created_on": "2019-07-10 16:50:25.683982",
"inserted_on": "2019-07-10 23:40:39.580197",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.725776381790638,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.725776381790638e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.002155347191981,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.809983109280699e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_117656786760_005-1562794740-tr",
"path": "tr/TE_272202056996_007-and-MO_117656786760_005-1562794740-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_117656786760_005-1562794740-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"short-id": "MO_117656786760_005",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"kimid-typecode": "mo",
"kimid-number": "117656786760",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo_ZopeMishin_2003_TiAl",
"type": "mo",
"kimnum": "117656786760",
"version": 5,
"shortcode": "MO_117656786760",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_005",
"short-id": "MD_120291908751_005",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 5,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_005",
"path": "md/EAM_Dynamo__MD_120291908751_005",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_005",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"doi": "10.25950/68defa36",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/alloy",
"simulator-name": "LAMMPS"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-potential": "eam/fs",
"simulator-name": "LAMMPS"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_005a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_005b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
"created_on": "2019-07-09 14:22:45.864748",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
]
},
"author": "Yuri Mishin",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Ti)",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al, \u03b1\u2212Ti, and \u03b3\u2212TiAl developed by fitting to a large database of experimental and ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in \u03b3\u2212TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in \u03b3\u2212TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that \u03b3\u2212TiAl is an antisite disorder compound, in agreement with experimental data.",
"doi": "10.25950/d3553497",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_005",
"publication-year": "2018",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_117656786760_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Ti",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ti-Al system developed by Zope and Mishin (2003) v000",
"created_on": "2019-07-09 14:23:19.724003",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_117656786760_005-1562794740-tr",
"created_on": "2019-07-10 16:50:27.387944",
"dependencies": []
},
"created_on": "2019-07-10 16:50:27.387944",
"inserted_on": "2019-07-10 23:40:45.520979",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6699435710906982,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.669943571090698e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.348111437729047,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.364265869362555e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_122703700223_003-1562794741-tr",
"path": "tr/TE_272202056996_007-and-MO_122703700223_003-1562794741-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_122703700223_003-1562794741-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"short-id": "MO_122703700223_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "122703700223",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006A_AlNiCo",
"type": "mo",
"kimnum": "122703700223",
"version": 3,
"shortcode": "MO_122703700223",
"kimcode": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/ad45aa37",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_122703700223_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A v003",
"created_on": "2019-07-09 14:23:20.091995",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_122703700223_003-1562794741-tr",
"created_on": "2019-07-10 16:50:29.759892",
"dependencies": []
},
"created_on": "2019-07-10 16:50:29.759892",
"inserted_on": "2019-07-10 23:40:51.940643",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7424173802137375,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.742417380213738e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.973426069037961,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.763953731489868e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_128037485276_003-1562794742-tr",
"path": "tr/TE_272202056996_007-and-MO_128037485276_003-1562794742-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_128037485276_003-1562794742-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"short-id": "MO_128037485276_003",
"kimid-prefix": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"kimid-typecode": "mo",
"kimid-number": "128037485276",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_BrommerGaehler_2006B_AlNiCo",
"type": "mo",
"kimnum": "128037485276",
"version": 3,
"shortcode": "MO_128037485276",
"kimcode": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"path": "mo/EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"approved": true,
"_id": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al\u2013Ni\u2013Co, icosahedral Ca\u2013Cd, and both icosahedral and decagonal Mg\u2013Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.",
"doi": "10.25950/a978894d",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "P. Brommer and F. G{\\\"a}hler",
"doi": "10.1080/14786430500333349",
"journal": "Philosophical Magazine",
"number": "6-8",
"pages": "753--758",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_128037485276_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effective potentials for quasicrystals from ab-initio data",
"volume": "86",
"year": "2006"
}
],
"species": [
"Al",
"Ni",
"Co"
],
"title": "EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential B v003",
"created_on": "2019-07-09 14:23:20.159994",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_128037485276_003-1562794742-tr",
"created_on": "2019-07-10 16:50:29.919888",
"dependencies": []
},
"created_on": "2019-07-10 16:50:29.919888",
"inserted_on": "2019-07-10 23:40:55.094143",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.8472894430160522,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.847289443016052e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.6696153033175447,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.879371846305271e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_878712978062_003-1562794744-tr",
"path": "tr/TE_272202056996_007-and-MO_878712978062_003-1562794744-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_878712978062_003-1562794744-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"short-id": "MO_878712978062_003",
"kimid-prefix": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"kimid-typecode": "mo",
"kimid-number": "878712978062",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd",
"type": "mo",
"kimnum": "878712978062",
"version": 3,
"shortcode": "MO_878712978062",
"kimcode": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"path": "mo/EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"approved": true,
"_id": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_IMD__MD_113599595631_003",
"short-id": "MD_113599595631_003",
"kimid-prefix": "EAM_IMD",
"kimid-typecode": "md",
"kimid-number": "113599595631",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_IMD",
"type": "md",
"kimnum": "113599595631",
"version": 3,
"shortcode": "MD_113599595631",
"kimcode": "EAM_IMD__MD_113599595631_003",
"path": "md/EAM_IMD__MD_113599595631_003",
"approved": true,
"_id": "EAM_IMD__MD_113599595631_003",
"makeable": true,
"driver": true,
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "This model driver implements the EAM routine from the IMD code. Input files are standard IMD potential files, tabulated over r^2. More information is available at http://imd.itap.physik.uni-stuttgart.de/userguide/eam2.html",
"doi": "10.25950/e28996e9",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"publication-year": "2018",
"source-citations": [
{
"author": "ROTH, J. and G\"{A}HLER, F. and TREBIN, H.-R.",
"title": "A MOLECULAR DYNAMICS RUN WITH 5 180 116 000 PARTICLES",
"journal": "International Journal of Modern Physics C",
"volume": "11",
"number": "02",
"pages": "317-322",
"year": "2000",
"doi": "10.1142/S0129183100000298",
"recordkey": "MD_113599595631_003a",
"recordtype": "article"
}
],
"title": "EAM implementation from the IMD code v003",
"created_on": "2019-07-09 14:22:45.868748",
"developer": [
"15a90603-440f-4f96-811e-ed682e0629dd"
],
"implementer": [
"a795e742-41a5-47a1-9586-dc507c1f5f3f"
]
},
"author": "Daniel Schopf",
"contributor-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"description": "EAM potential for the \u039e phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structural models of the \u039e phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.",
"disclaimer": "",
"doi": "10.25950/769f29cf",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "a795e742-41a5-47a1-9586-dc507c1f5f3f",
"model-driver": "EAM_IMD__MD_113599595631_003",
"publication-year": "2018",
"source-citations": [
{
"author": "Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer",
"doi": "10.1103/PhysRevB.85.054201",
"issue": "5",
"journal": "Physical Review B",
"pages": "054201",
"recordkey": "MO_878712978062_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Embedded atom method potentials for Al-Pd-Mn phases",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Mn",
"Pd"
],
"title": "EAM potential (IMD tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v003",
"created_on": "2019-07-09 14:23:20.315990",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_878712978062_003-1562794744-tr",
"created_on": "2019-07-10 16:50:31.535853",
"dependencies": []
},
"created_on": "2019-07-10 16:50:31.535853",
"inserted_on": "2019-07-10 23:41:01.332382",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6586661487817764,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.658666148781776e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.002309985263745,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.810230866783966e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_115316750986_001-1562794746-tr",
"path": "tr/TE_272202056996_007-and-MO_115316750986_001-1562794746-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_115316750986_001-1562794746-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"short-id": "MO_115316750986_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"kimid-typecode": "mo",
"kimid-number": "115316750986",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt",
"type": "mo",
"kimnum": "115316750986",
"version": 1,
"shortcode": "MO_115316750986",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). \n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nNote on the cutoff: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. In OpenKIM the model does not reliably have access to all the species in a parallel simulation, so the cutoff is always set to the cutoff associated with the largest supported atom (in this case Silver).\n\nFor single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n* This model was previously available as MO_118428466217_002. After the change to KIM API v2 the cutoff is handled in a marginally different way, and a new KIM model ID was assigned.",
"doi": "10.25950/485ab326",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_115316750986_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al",
"Ag",
"Au",
"Cu",
"Ni",
"Pd",
"Pt"
],
"title": "EMT potential for Al, Ni, Cu, Pd, Ag, Pt and Au developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.527985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_115316750986_001-1562794746-tr",
"created_on": "2019-07-10 16:50:33.027820",
"dependencies": []
},
"created_on": "2019-07-10 16:50:33.027820",
"inserted_on": "2019-07-10 23:41:10.046454",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.655444860458374,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.655444860458374e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0013757999121355,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.808734136854122e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_623376124862_001-1562794746-tr",
"path": "tr/TE_272202056996_007-and-MO_623376124862_001-1562794746-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_623376124862_001-1562794746-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"short-id": "MO_623376124862_001",
"kimid-prefix": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"kimid-typecode": "mo",
"kimid-number": "623376124862",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al",
"type": "mo",
"kimnum": "623376124862",
"version": 1,
"shortcode": "MO_623376124862",
"kimcode": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"path": "mo/EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"approved": true,
"_id": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EMT_Asap__MD_128315414717_004",
"short-id": "MD_128315414717_004",
"kimid-prefix": "EMT_Asap",
"kimid-typecode": "md",
"kimid-number": "128315414717",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EMT_Asap",
"type": "md",
"kimnum": "128315414717",
"version": 4,
"shortcode": "MD_128315414717",
"kimcode": "EMT_Asap__MD_128315414717_004",
"path": "md/EMT_Asap__MD_128315414717_004",
"approved": true,
"_id": "EMT_Asap__MD_128315414717_004",
"makeable": true,
"driver": true,
"content-origin": "https://gitlab.com/asap/asap",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4.\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nHISTORY:\n\nChanges in 004:\n\n* Fixed a small memory leak.\n\n\nChanges in 003:\n\n* Updated to KIM API version 2.0.0.\n\n\nChanges in 002:\n\n* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing.\n \n* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au).\n \n* Bug fix: Memory leaks removed.\n \n* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests).\n \n* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance.\n \n\nKNOWN ISSUES / BUGS:\n\n* On-the-fly modifications of the parameters is not supported. It should be implemented.",
"doi": "10.25950/7e5b8be7",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MD_128315414717_004a",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"title": "Effective Medium Theory (EMT) potential driver v004",
"created_on": "2019-07-09 14:22:46.172741",
"developer": [
"8b1d1fe9-f67b-4914-8336-5ac4c19ae362",
"5a393e1d-a67f-4855-9e48-1183285d05cb",
"9287aea5-eaae-44de-b369-3a029d1b6217"
]
},
"author": "Jakob Schi\u00f8tz",
"contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"description": "Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap).\n\nEffective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms.\n\nThe functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4.\n\nThis model implements the \"official\" parametrization as published in Ref. 1.\n\nThis parametrization is appropriate for single-element simulations of aluminium (Al). For alloy simulations, please use the alloy parametrization EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt which uses a slightly larger cutoff to accomodate for all the elements, at the price of changing the properties of the individual elements marginally.\n\n\nThese files are based on Asap version 3.11.5.\n\n\nREFERENCES:\n\n[1] Jacobsen, K. W., Stoltze, P., & N\u00f8rskov, J.: \"A semi-empirical effective medium theory for metals and alloys\". Surf. Sci. 366, 394\u2013402 (1996).\n\n[2] Jacobsen, K. W., N\u00f8rskov, J., & Puska, M.: \"Interatomic interactions in the effective-medium theory\". Phys. Rev. B 35, 7423\u20137442 (1987).\n\n[3] Jacobsen, K. W.: \"Bonding in Metallic Systems: An Effective-Medium Approach\". Comments Cond. Mat. Phys. 14, 129-161 (1988).\n\n[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & N\u00f8rskov, J.: \"Ab initio potential for solids\". Phys. Rev. B 46, 3798\u20133809 (1992).\n\n\nKNOWN ISSUES / BUGS:\n* On-the-fly modifications of the parameters is not supported, and should be implemented in the future.",
"doi": "10.25950/bdbaee6a",
"domain": "openkim.org",
"kim-api-version": "2.0.2",
"maintainer-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
"model-driver": "EMT_Asap__MD_128315414717_004",
"publication-year": "2019",
"source-citations": [
{
"author": "K. W. Jacobsen and P. Stoltze and J. K. N{\\o}rskov",
"doi": "10.1016/0039-6028(96)00816-3",
"issn": "0039-6028",
"journal": "Surface Science",
"number": "2",
"pages": "394--402",
"recordkey": "MO_623376124862_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A semi-empirical effective medium theory for metals and alloys",
"volume": "366",
"year": "1996"
}
],
"species": [
"Al"
],
"title": "EMT potential for Al developed by Jacobsen, Stoltze, and Norskov (1996) v001",
"created_on": "2019-07-09 14:23:20.543985",
"potential-type": "eam"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_623376124862_001-1562794746-tr",
"created_on": "2019-07-10 16:50:34.199794",
"dependencies": []
},
"created_on": "2019-07-10 16:50:34.199794",
"inserted_on": "2019-07-10 23:41:13.167647",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.303770959377289,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.303770959377289e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 14.788063155743504,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 2.369308905504611e-18
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_959249795837_003-1562794747-tr",
"path": "tr/TE_272202056996_007-and-MO_959249795837_003-1562794747-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_959249795837_003-1562794747-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"short-id": "MO_959249795837_003",
"kimid-prefix": "LJ_ElliottAkerson_2015_Universal",
"kimid-typecode": "mo",
"kimid-number": "959249795837",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ_ElliottAkerson_2015_Universal",
"type": "mo",
"kimnum": "959249795837",
"version": 3,
"shortcode": "MO_959249795837",
"kimcode": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"path": "mo/LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"approved": true,
"_id": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "LJ__MD_414112407348_003",
"short-id": "MD_414112407348_003",
"kimid-prefix": "LJ",
"kimid-typecode": "md",
"kimid-number": "414112407348",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "LJ",
"type": "md",
"kimnum": "414112407348",
"version": 3,
"shortcode": "MD_414112407348",
"kimcode": "LJ__MD_414112407348_003",
"path": "md/LJ__MD_414112407348_003",
"approved": true,
"_id": "LJ__MD_414112407348_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only \"like-like\" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values.",
"doi": "10.25950/ac258694",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MD_414112407348_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"title": "Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003",
"created_on": "2019-07-09 14:22:46.260739",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a 'universal' parameterization for the LennardJones612 model driver for all species types supported by the KIM API. The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. See the README and params files for more details.",
"disclaimer": "This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.",
"doi": "10.25950/962b4967",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "LJ__MD_414112407348_003",
"publication-year": "2018",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0081",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "441--462",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {I}. {F}rom the Variation of the Viscosity of a Gas with Temperature",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003b",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
},
{
"author": "J. E. Lennard-Jones",
"doi": "10.1098/rspa.1925.0147",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "752",
"pages": "584--497",
"publisher": "The Royal Society",
"recordkey": "MO_959249795837_003c",
"recordtype": "article",
"title": "On the Forces between Atoms and Ions",
"volume": "109",
"year": "1925"
}
],
"species": [
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Cn",
"Nh",
"Fl",
"Mc",
"Lv",
"Ts",
"Og",
"electron",
"user01",
"user02",
"user03",
"user04",
"user05",
"user06",
"user07",
"user08",
"user09",
"user10",
"user11",
"user12",
"user13",
"user14",
"user15",
"user16",
"user17",
"user18",
"user19",
"user20"
],
"title": "Efficient 'universal' shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003",
"created_on": "2019-07-09 14:23:21.595962",
"potential-type": "lj"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "LJ_ElliottAkerson_2015_Universal__MO_959249795837_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_959249795837_003-1562794747-tr",
"created_on": "2019-07-10 16:50:34.907779",
"dependencies": []
},
"created_on": "2019-07-10 16:50:34.907779",
"inserted_on": "2019-07-10 23:41:16.158180",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7406751215457916,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740675121545792e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9614070202842218,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.744697092572372e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_667696763561_000-1562794748-tr",
"path": "tr/TE_272202056996_007-and-SM_667696763561_000-1562794748-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_667696763561_000-1562794748-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"short-id": "SM_667696763561_000",
"kimid-prefix": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"kimid-typecode": "sm",
"kimid-number": "667696763561",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu",
"type": "sm",
"kimnum": "667696763561",
"version": 0,
"shortcode": "SM_667696763561",
"kimcode": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"path": "sm/Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"makeable": true,
"subject": true,
"driver": false,
"description": "An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the \u03b8 and \u03b8\u2032 phases of this system. It predicts the \u03b8\u2032 phase to be more stable than \u03b8 at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoli\u0146\u0161, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys. Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ (https://www.ctcms.nist.gov/potentials/system/Al/faq.html#ADP).",
"title": "LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000",
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu)",
"doi": "10.25950/acf55448",
"domain": "openkim.org",
"kim-api-version": "2.1",
"source-citations": [
{
"title": "Interatomic potential for the {Al}-{Cu} system",
"author": "Apostol, F. and Mishin, Y.",
"journal": "Physical Review B",
"volume": "83",
"issue": "5",
"pages": "054116",
"numpages": "8",
"year": "2011",
"month": "Feb",
"publisher": "American Physical Society",
"doi": "10.1103/PhysRevB.83.054116",
"recordtype": "article",
"recordprimary": "recordprimary",
"recordkey": "SM_667696763561_000a"
}
],
"species": [
"Al",
"Cu"
],
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"simulator-name": "LAMMPS",
"publication-year": "2019",
"created_on": "2019-07-09 14:23:57.827165",
"simulator-potential": "adp",
"potential-type": "adp",
"developer": [
"bea17bc5-c8e7-455b-8abf-646f5fe5df63",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_667696763561_000-1562794748-tr",
"created_on": "2019-07-10 16:50:37.939712",
"dependencies": []
},
"created_on": "2019-07-10 16:50:37.939712",
"inserted_on": "2019-07-10 23:41:28.583088",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.5819502994418144,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.581950299441815e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.177419474914395,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.090787197182456e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_871795249052_000-1562794750-tr",
"path": "tr/TE_272202056996_007-and-SM_871795249052_000-1562794750-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_871795249052_000-1562794750-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"short-id": "SM_871795249052_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "sm",
"kimid-number": "871795249052",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "sm",
"kimnum": "871795249052",
"version": 0,
"shortcode": "SM_871795249052",
"kimcode": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"path": "sm/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"contributor-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\n\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\n\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"doi": "10.25950/fcde776e",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "43591473-84ad-49a8-b714-1555f9e1b2c2",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"abstract": "We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 <= x <= 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ~40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"article-number": "215",
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"issn": "1996-1944",
"journal": "Materials",
"number": "2",
"recordkey": "SM_871795249052_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"url": "http://www.mdpi.com/1996-1944/12/2/215",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000",
"created_on": "2019-07-09 14:23:58.319154",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_871795249052_000-1562794750-tr",
"created_on": "2019-07-10 16:50:39.707673",
"dependencies": []
},
"created_on": "2019-07-10 16:50:39.707673",
"inserted_on": "2019-07-10 23:41:37.422077",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7023189812898636,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.702318981289864e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.996164550164226,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.800384794342872e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_656517352485_000-1562794751-tr",
"path": "tr/TE_272202056996_007-and-SM_656517352485_000-1562794751-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_656517352485_000-1562794751-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"short-id": "SM_656517352485_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "sm",
"kimid-number": "656517352485",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "sm",
"kimnum": "656517352485",
"version": 0,
"shortcode": "SM_656517352485",
"kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"doi": "10.25950/697b62a2",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"issue": "24",
"journal": "Physical Review B",
"month": "jun",
"numpages": "18",
"pages": "245102",
"publisher": "American Physical Society",
"recordkey": "SM_656517352485_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000",
"created_on": "2019-07-09 14:23:58.379153",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"23d1866d-3c1b-4089-8c8d-e3c4608e498f",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_656517352485_000-1562794751-tr",
"created_on": "2019-07-10 16:50:41.187640",
"dependencies": []
},
"created_on": "2019-07-10 16:50:41.187640",
"inserted_on": "2019-07-10 23:41:40.445803",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7402284666895866,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740228466689587e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9700277487117845,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.758509022113278e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_721930391003_000-1562794752-tr",
"path": "tr/TE_272202056996_007-and-SM_721930391003_000-1562794752-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_721930391003_000-1562794752-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"short-id": "SM_721930391003_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"kimid-typecode": "sm",
"kimid-number": "721930391003",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU",
"type": "sm",
"kimnum": "721930391003",
"version": 0,
"shortcode": "SM_721930391003",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/cab2388d",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_721930391003_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.431152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_721930391003_000-1562794752-tr",
"created_on": "2019-07-10 16:50:41.399636",
"dependencies": []
},
"created_on": "2019-07-10 16:50:41.399636",
"inserted_on": "2019-07-10 23:41:43.649730",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7402284666895866,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740228466689587e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9700277487117845,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.758509022113278e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_811588957187_000-1562794753-tr",
"path": "tr/TE_272202056996_007-and-SM_811588957187_000-1562794753-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_811588957187_000-1562794753-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"short-id": "SM_811588957187_000",
"kimid-prefix": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"kimid-typecode": "sm",
"kimid-number": "811588957187",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al",
"type": "sm",
"kimnum": "811588957187",
"version": 0,
"shortcode": "SM_811588957187",
"kimcode": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"path": "sm/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"approved": true,
"_id": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"doi": "10.25950/a95ca5d9",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern\u00e1ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"pages": "229--239",
"recordkey": "SM_811588957187_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "LAMMPS MEAM potential for Al developed by Pascuet and Fernandez (2015) v000",
"created_on": "2019-07-09 14:23:58.427152",
"simulator-potential": "meam/c",
"potential-type": "meam",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_811588957187_000-1562794753-tr",
"created_on": "2019-07-10 16:50:43.119598",
"dependencies": []
},
"created_on": "2019-07-10 16:50:43.119598",
"inserted_on": "2019-07-10 23:41:46.638202",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6602004766464233,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.660200476646423e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.029376200919334,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.853595724720881e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_404097633924_000-1562794754-tr",
"path": "tr/TE_272202056996_007-and-SM_404097633924_000-1562794754-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_404097633924_000-1562794754-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2019-07-10 16:38:37.267735",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"short-id": "SM_404097633924_000",
"kimid-prefix": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"kimid-typecode": "sm",
"kimid-number": "404097633924",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al",
"type": "sm",
"kimnum": "404097633924",
"version": 0,
"shortcode": "SM_404097633924",
"kimcode": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"path": "sm/Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"approved": true,
"_id": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 22-Sep-2017",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono\u2013covalent character of the metal\u2013oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and energetic properties of the a-Al2O3 corundum structure at room temperature and pressure. The model exhibits a good transferability between five alumina polymorphs: corundum, Rh2O3 (II)-type, perovskite (Pbnm), CaIrO3-type and U2S3-type structures. The limit length is rc2sm=dc2**2.",
"doi": "10.25950/f8f6d5c4",
"domain": "openkim.org",
"kim-api-version": "2.1",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"publication-year": "2019",
"simulator-name": "LAMMPS",
"source-citations": [
{
"author": "Salles, N. and Politano, O. and Amzallag, E. and T{\\'{e}}tot, R.",
"doi": "10.1016/j.commatsci.2015.09.017",
"journal": "Computational Materials Science",
"month": "jan",
"pages": "181--189",
"publisher": "Elsevier {BV}",
"recordkey": "SM_404097633924_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model",
"url": "https://doi.org/10.1016/j.commatsci.2015.09.017",
"volume": "111",
"year": "2016"
}
],
"species": [
"Al"
],
"title": "LAMMPS SMTBQ potential for Al developed by Salles et al. (2016) v000",
"created_on": "2019-07-09 14:23:58.507150",
"simulator-potential": "smtbq",
"potential-type": "smtbq",
"developer": [
"d2612b53-b58e-494c-89d8-8a6871a426f4",
"866ec23f-e57c-49b3-8184-fda75e9e3d3c",
"bd84e210-e9e7-4150-b7e4-fa088fefe374",
"22169098-ace0-4633-b334-f61d852e53f3"
],
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_404097633924_000-1562794754-tr",
"created_on": "2019-07-10 16:50:48.699475",
"dependencies": []
},
"created_on": "2019-07-10 16:50:48.699475",
"inserted_on": "2019-07-10 23:42:05.465083",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.653600051999092,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.653600051999092e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.3554158274616506,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.773792171021343e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_140175748626_004-1584992360-tr",
"path": "tr/TE_272202056996_007-and-MO_140175748626_004-1584992360-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_140175748626_004-1584992360-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 16:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"short-id": "MO_140175748626_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "140175748626",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"type": "mo",
"kimnum": "140175748626",
"version": 4,
"shortcode": "MO_140175748626",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/45d9848f",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_140175748626_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004",
"created_on": "2020-03-23 14:36:10.693459"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_140175748626_004-1584992360-tr",
"created_on": "2020-03-23 14:39:28.377990",
"dependencies": []
},
"created_on": "2020-03-23 14:39:28.377990",
"inserted_on": "2020-03-23 19:45:31.229138",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.032988503575325,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.032988503575325e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9234155308791516,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.683828016458197e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_140175748626_004-1584992359-tr",
"path": "tr/TE_156715955670_007-and-MO_140175748626_004-1584992359-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_140175748626_004-1584992359-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 16:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"short-id": "MO_140175748626_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "140175748626",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"type": "mo",
"kimnum": "140175748626",
"version": 4,
"shortcode": "MO_140175748626",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/45d9848f",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_140175748626_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004",
"created_on": "2020-03-23 14:36:10.693459"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_140175748626_004-1584992359-tr",
"created_on": "2020-03-23 14:39:28.541991",
"dependencies": []
},
"created_on": "2020-03-23 14:39:28.541991",
"inserted_on": "2020-03-23 19:45:37.980193",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.201484814286232,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.201484814286232e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 2.909227226245916,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.661095846486038e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_140175748626_004-1584992359-tr",
"path": "tr/TE_201065028814_007-and-MO_140175748626_004-1584992359-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_140175748626_004-1584992359-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 16:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"short-id": "MO_140175748626_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "140175748626",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"type": "mo",
"kimnum": "140175748626",
"version": 4,
"shortcode": "MO_140175748626",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/45d9848f",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_140175748626_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004",
"created_on": "2020-03-23 14:36:10.693459"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_140175748626_004-1584992359-tr",
"created_on": "2020-03-23 14:39:28.697991",
"dependencies": []
},
"created_on": "2020-03-23 14:39:28.697991",
"inserted_on": "2020-03-23 19:45:44.919746",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.086493954062467,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.086493954062468e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 1.3398623210915688,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 2.146696085943734e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_140175748626_004-1584992359-tr",
"path": "tr/TE_586085652256_007-and-MO_140175748626_004-1584992359-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_140175748626_004-1584992359-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 16:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"short-id": "MO_140175748626_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "140175748626",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al",
"type": "mo",
"kimnum": "140175748626",
"version": 4,
"shortcode": "MO_140175748626",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/45d9848f",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_140175748626_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004",
"created_on": "2020-03-23 14:36:10.693459"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_140175748626_004-1584992359-tr",
"created_on": "2020-03-23 14:39:28.853992",
"dependencies": []
},
"created_on": "2020-03-23 14:39:28.853992",
"inserted_on": "2020-03-23 19:45:52.803326",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.23563015460968,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.23563015460968e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 2.68848125063086,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.30742180521991e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_411898953661_004-1585012614-tr",
"path": "tr/TE_201065028814_007-and-MO_411898953661_004-1585012614-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_411898953661_004-1585012614-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 16:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"short-id": "MO_411898953661_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "411898953661",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"type": "mo",
"kimnum": "411898953661",
"version": 4,
"shortcode": "MO_411898953661",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/977dc2ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_411898953661_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:16:33.860152"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_411898953661_004-1585012614-tr",
"created_on": "2020-03-24 04:07:11.564615",
"dependencies": []
},
"created_on": "2020-03-24 04:07:11.564615",
"inserted_on": "2020-03-24 09:07:39.006092",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.165473222732544,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.165473222732544e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 1.2100824641147194,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 1.938765833244658e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_411898953661_004-1585012614-tr",
"path": "tr/TE_586085652256_007-and-MO_411898953661_004-1585012614-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_411898953661_004-1585012614-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 16:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"short-id": "MO_411898953661_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "411898953661",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"type": "mo",
"kimnum": "411898953661",
"version": 4,
"shortcode": "MO_411898953661",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/977dc2ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_411898953661_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:16:33.860152"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_411898953661_004-1585012614-tr",
"created_on": "2020-03-24 04:07:18.168605",
"dependencies": []
},
"created_on": "2020-03-24 04:07:18.168605",
"inserted_on": "2020-03-24 09:07:46.094685",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.061213478446007,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.061213478446007e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.7004159783359705,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.326543346924652e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_411898953661_004-1585012614-tr",
"path": "tr/TE_156715955670_007-and-MO_411898953661_004-1585012614-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_411898953661_004-1585012614-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 16:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"short-id": "MO_411898953661_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "411898953661",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"type": "mo",
"kimnum": "411898953661",
"version": 4,
"shortcode": "MO_411898953661",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/977dc2ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_411898953661_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:16:33.860152"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_411898953661_004-1585012614-tr",
"created_on": "2020-03-24 04:07:24.884595",
"dependencies": []
},
"created_on": "2020-03-24 04:07:24.884595",
"inserted_on": "2020-03-24 09:07:52.986235",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.686966359615326,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.686966359615326e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.1655015220464535,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.469515910929644e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_411898953661_004-1585012615-tr",
"path": "tr/TE_272202056996_007-and-MO_411898953661_004-1585012615-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_411898953661_004-1585012615-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 16:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"short-id": "MO_411898953661_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "411898953661",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al",
"type": "mo",
"kimnum": "411898953661",
"version": 4,
"shortcode": "MO_411898953661",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/977dc2ac",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_411898953661_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:16:33.860152"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_411898953661_004-1585012615-tr",
"created_on": "2020-03-24 04:07:31.484585",
"dependencies": []
},
"created_on": "2020-03-24 04:07:31.484585",
"inserted_on": "2020-03-24 09:07:59.349149",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.205064110457897,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.205064110457897e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 2.8735460087743303,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.603928234051383e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_279544746097_004-1585013153-tr",
"path": "tr/TE_201065028814_007-and-MO_279544746097_004-1585013153-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_279544746097_004-1585013153-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 16:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"short-id": "MO_279544746097_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "279544746097",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"type": "mo",
"kimnum": "279544746097",
"version": 4,
"shortcode": "MO_279544746097",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/474ccb33",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_279544746097_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:25:32.945024"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_279544746097_004-1585013153-tr",
"created_on": "2020-03-24 04:29:19.352832",
"dependencies": []
},
"created_on": "2020-03-24 04:29:19.352832",
"inserted_on": "2020-03-24 09:35:46.090499",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.096884608268738,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.096884608268738e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 1.3197065874215603,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 2.114403040682575e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_279544746097_004-1585013154-tr",
"path": "tr/TE_586085652256_007-and-MO_279544746097_004-1585013154-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_279544746097_004-1585013154-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 16:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"short-id": "MO_279544746097_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "279544746097",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"type": "mo",
"kimnum": "279544746097",
"version": 4,
"shortcode": "MO_279544746097",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/474ccb33",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_279544746097_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:25:32.945024"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_279544746097_004-1585013154-tr",
"created_on": "2020-03-24 04:29:21.232834",
"dependencies": []
},
"created_on": "2020-03-24 04:29:21.232834",
"inserted_on": "2020-03-24 09:35:53.125065",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.039798453450203,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.039798453450203e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.8883410495316464,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.627632502456539e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_279544746097_004-1585013154-tr",
"path": "tr/TE_156715955670_007-and-MO_279544746097_004-1585013154-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_279544746097_004-1585013154-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 16:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"short-id": "MO_279544746097_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "279544746097",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"type": "mo",
"kimnum": "279544746097",
"version": 4,
"shortcode": "MO_279544746097",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/474ccb33",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_279544746097_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:25:32.945024"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_279544746097_004-1585013154-tr",
"created_on": "2020-03-24 04:29:23.048836",
"dependencies": []
},
"created_on": "2020-03-24 04:29:23.048836",
"inserted_on": "2020-03-24 09:35:59.910447",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6585044264793396,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.65850442647934e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.324423017985766,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.724136216266173e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_279544746097_004-1585013154-tr",
"path": "tr/TE_272202056996_007-and-MO_279544746097_004-1585013154-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_279544746097_004-1585013154-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 16:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"short-id": "MO_279544746097_004",
"kimid-prefix": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"kimid-typecode": "mo",
"kimid-number": "279544746097",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al",
"type": "mo",
"kimnum": "279544746097",
"version": 4,
"shortcode": "MO_279544746097",
"kimcode": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"path": "mo/Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"approved": true,
"_id": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Morse_Shifted__MD_552566534109_004",
"short-id": "MD_552566534109_004",
"kimid-prefix": "Morse_Shifted",
"kimid-typecode": "md",
"kimid-number": "552566534109",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "Morse_Shifted",
"type": "md",
"kimnum": "552566534109",
"version": 4,
"shortcode": "MD_552566534109",
"kimcode": "Morse_Shifted__MD_552566534109_004",
"path": "md/Morse_Shifted__MD_552566534109_004",
"approved": true,
"_id": "Morse_Shifted__MD_552566534109_004",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.",
"doi": "10.25950/dd56cab5",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2020",
"source-citations": [
{
"author": "J. E. Jones",
"doi": "10.1098/rspa.1924.0082",
"journal": "Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences",
"number": "738",
"pages": "463--477",
"publisher": "The Royal Society",
"recordkey": "MD_552566534109_004a",
"recordtype": "article",
"title": "On the Determination of Molecular Fields. {II}. {F}rom the Equation of State of a Gas",
"volume": "106",
"year": "1924"
}
],
"title": "Morse pair potential shifted to zero energy at cutoff separation v004",
"created_on": "2020-03-23 14:37:11.257626",
"developer": [
"eb124224-7e88-4582-ac67-15d48347bbba"
],
"implementer": [
"b645a915-d1fa-4155-a3da-65469f990011",
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
]
},
"author": "Ryan S. Elliott",
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is a Al Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.",
"doi": "10.25950/474ccb33",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "Morse_Shifted__MD_552566534109_004",
"potential-type": "morse",
"publication-year": "2020",
"source-citations": [
{
"author": "Girifalco, L. A. and Weizer, V. G.",
"doi": "10.1103/PhysRev.114.687",
"issue": "3",
"journal": "Physical Review",
"month": "May",
"numpages": "0",
"pages": "687--690",
"publisher": "American Physical Society",
"recordkey": "MO_279544746097_004a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Application of the {M}orse Potential Function to Cubic Metals",
"volume": "114",
"year": "1959"
}
],
"species": [
"Al"
],
"title": "Morse potential (shifted) for Al by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004",
"created_on": "2020-03-23 20:25:32.945024"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_279544746097_004-1585013154-tr",
"created_on": "2020-03-24 04:29:26.344839",
"dependencies": []
},
"created_on": "2020-03-24 04:29:26.344839",
"inserted_on": "2020-03-24 09:36:06.845050",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.032082714140415,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.032082714140415e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000152977927,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313470397766e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_324507536345_003-1594505356-tr",
"path": "tr/TE_156715955670_007-and-MO_324507536345_003-1594505356-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_324507536345_003-1594505356-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"short-id": "MO_324507536345_003",
"kimid-prefix": "EAM_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "324507536345",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "324507536345",
"version": 3,
"shortcode": "MO_324507536345",
"kimcode": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"path": "mo/EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"approved": true,
"_id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"makeable": true,
"subject": true,
"driver": false,
"author": "Ellad Tadmor",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This is a glue potential (which has the same functional form as EAM) for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/bc2d2486",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"potential-type": "eam",
"publication-year": "2020",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_324507536345_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "Glue potential (EAM-style) (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2020-07-11 22:08:44.237995"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_324507536345_003-1594505356-tr",
"created_on": "2020-07-11 22:09:24.962290",
"dependencies": []
},
"created_on": "2020-07-11 22:09:24.962290",
"inserted_on": "2020-07-11 22:11:05.557942",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.9982999712228775,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.998299971222877e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4887501187345538,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.987417255249727e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_324507536345_003-1594505355-tr",
"path": "tr/TE_586085652256_007-and-MO_324507536345_003-1594505355-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_324507536345_003-1594505355-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"short-id": "MO_324507536345_003",
"kimid-prefix": "EAM_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "324507536345",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "324507536345",
"version": 3,
"shortcode": "MO_324507536345",
"kimcode": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"path": "mo/EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"approved": true,
"_id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"makeable": true,
"subject": true,
"driver": false,
"author": "Ellad Tadmor",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This is a glue potential (which has the same functional form as EAM) for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/bc2d2486",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"potential-type": "eam",
"publication-year": "2020",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_324507536345_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "Glue potential (EAM-style) (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2020-07-11 22:08:44.237995"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_324507536345_003-1594505355-tr",
"created_on": "2020-07-11 22:09:25.170291",
"dependencies": []
},
"created_on": "2020-07-11 22:09:25.170291",
"inserted_on": "2020-07-11 22:11:14.705219",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.147477149963379,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.147477149963379e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3070159102271495,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298423575979571e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_324507536345_003-1594505354-tr",
"path": "tr/TE_201065028814_007-and-MO_324507536345_003-1594505354-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_324507536345_003-1594505354-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"short-id": "MO_324507536345_003",
"kimid-prefix": "EAM_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "324507536345",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "324507536345",
"version": 3,
"shortcode": "MO_324507536345",
"kimcode": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"path": "mo/EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"approved": true,
"_id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"makeable": true,
"subject": true,
"driver": false,
"author": "Ellad Tadmor",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This is a glue potential (which has the same functional form as EAM) for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/bc2d2486",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"potential-type": "eam",
"publication-year": "2020",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_324507536345_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "Glue potential (EAM-style) (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2020-07-11 22:08:44.237995"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_324507536345_003-1594505354-tr",
"created_on": "2020-07-11 22:09:25.370292",
"dependencies": []
},
"created_on": "2020-07-11 22:09:25.370292",
"inserted_on": "2020-07-11 22:11:24.085529",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7547727450728416,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754772745072842e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0057587977361444,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.815756473496766e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_324507536345_003-1594505357-tr",
"path": "tr/TE_272202056996_007-and-MO_324507536345_003-1594505357-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_324507536345_003-1594505357-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"short-id": "MO_324507536345_003",
"kimid-prefix": "EAM_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "324507536345",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "324507536345",
"version": 3,
"shortcode": "MO_324507536345",
"kimcode": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"path": "mo/EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"approved": true,
"_id": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"makeable": true,
"subject": true,
"driver": false,
"author": "Ellad Tadmor",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "This is a glue potential (which has the same functional form as EAM) for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/bc2d2486",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"potential-type": "eam",
"publication-year": "2020",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_324507536345_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "Glue potential (EAM-style) (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2020-07-11 22:08:44.237995"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_324507536345_003-1594505357-tr",
"created_on": "2020-07-11 22:09:25.546293",
"dependencies": []
},
"created_on": "2020-07-11 22:09:25.546293",
"inserted_on": "2020-07-11 22:11:34.911813",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.087805986404419,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.087805986404419e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.794594555265427,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.477434061061241e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_113843830602_000-1613689834-tr",
"path": "tr/TE_586085652256_007-and-SM_113843830602_000-1613689834-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_113843830602_000-1613689834-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"short-id": "SM_113843830602_000",
"kimid-prefix": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"kimid-typecode": "sm",
"kimid-number": "113843830602",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"type": "sm",
"kimnum": "113843830602",
"version": 0,
"shortcode": "SM_113843830602",
"kimcode": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"path": "sm/Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"makeable": true,
"subject": true,
"driver": false,
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al/)",
"contributor-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"description": "Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.",
"developer": [
"8006ef4b-1555-42c2-98d5-baa2111760db"
],
"doi": "10.25950/4e5bdc47",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "405602047, 405621217",
"funder-identifier": "https://doi.org/10.13039/501100001659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Deutsche Forschungsgemeinschaft",
"scheme-uri": "http://doi.org/"
},
{
"award-number": "14.Y26.31.0010",
"funder-identifier": "https://doi.org/10.13039/501100012190",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ministry of Science and Higher Education of the Russian Federation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.1",
"maintainer-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"potential-type": "adp",
"publication-year": "2020",
"run-compatibility": "portable-models",
"simulator-name": "LAMMPS",
"simulator-potential": "adp",
"source-citations": [
{
"author": "S. Starikov and I. Gordeev and Y. Lysogorskiy and L. Kolotova and S. Makarov",
"doi": "10.1016/j.commatsci.2020.109891",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "109891",
"recordkey": "SM_113843830602_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al system",
"volume": "184",
"year": "2020"
}
],
"species": [
"Si",
"Au",
"Al"
],
"title": "LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000",
"created_on": "2021-02-18 23:06:30.343264"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_113843830602_000-1613689834-tr",
"created_on": "2021-02-18 23:10:42.220867",
"dependencies": []
},
"created_on": "2021-02-18 23:10:42.220867",
"inserted_on": "2021-02-18 23:27:15.306383",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.214229092001915,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.214229092001915e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3070104364830684,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298414806074776e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_113843830602_000-1613689831-tr",
"path": "tr/TE_201065028814_007-and-SM_113843830602_000-1613689831-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_113843830602_000-1613689831-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"short-id": "SM_113843830602_000",
"kimid-prefix": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"kimid-typecode": "sm",
"kimid-number": "113843830602",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"type": "sm",
"kimnum": "113843830602",
"version": 0,
"shortcode": "SM_113843830602",
"kimcode": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"path": "sm/Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"makeable": true,
"subject": true,
"driver": false,
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al/)",
"contributor-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"description": "Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.",
"developer": [
"8006ef4b-1555-42c2-98d5-baa2111760db"
],
"doi": "10.25950/4e5bdc47",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "405602047, 405621217",
"funder-identifier": "https://doi.org/10.13039/501100001659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Deutsche Forschungsgemeinschaft",
"scheme-uri": "http://doi.org/"
},
{
"award-number": "14.Y26.31.0010",
"funder-identifier": "https://doi.org/10.13039/501100012190",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ministry of Science and Higher Education of the Russian Federation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.1",
"maintainer-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"potential-type": "adp",
"publication-year": "2020",
"run-compatibility": "portable-models",
"simulator-name": "LAMMPS",
"simulator-potential": "adp",
"source-citations": [
{
"author": "S. Starikov and I. Gordeev and Y. Lysogorskiy and L. Kolotova and S. Makarov",
"doi": "10.1016/j.commatsci.2020.109891",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "109891",
"recordkey": "SM_113843830602_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al system",
"volume": "184",
"year": "2020"
}
],
"species": [
"Si",
"Au",
"Al"
],
"title": "LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000",
"created_on": "2021-02-18 23:06:30.343264"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_113843830602_000-1613689831-tr",
"created_on": "2021-02-18 23:10:42.776870",
"dependencies": []
},
"created_on": "2021-02-18 23:10:42.776870",
"inserted_on": "2021-02-18 23:27:45.410913",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.025435209274292,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.025435209274292e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3810053392251644,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.416967709306532e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_113843830602_000-1613689838-tr",
"path": "tr/TE_156715955670_007-and-SM_113843830602_000-1613689838-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_113843830602_000-1613689838-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"short-id": "SM_113843830602_000",
"kimid-prefix": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"kimid-typecode": "sm",
"kimid-number": "113843830602",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"type": "sm",
"kimnum": "113843830602",
"version": 0,
"shortcode": "SM_113843830602",
"kimcode": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"path": "sm/Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"makeable": true,
"subject": true,
"driver": false,
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al/)",
"contributor-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"description": "Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.",
"developer": [
"8006ef4b-1555-42c2-98d5-baa2111760db"
],
"doi": "10.25950/4e5bdc47",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "405602047, 405621217",
"funder-identifier": "https://doi.org/10.13039/501100001659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Deutsche Forschungsgemeinschaft",
"scheme-uri": "http://doi.org/"
},
{
"award-number": "14.Y26.31.0010",
"funder-identifier": "https://doi.org/10.13039/501100012190",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ministry of Science and Higher Education of the Russian Federation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.1",
"maintainer-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"potential-type": "adp",
"publication-year": "2020",
"run-compatibility": "portable-models",
"simulator-name": "LAMMPS",
"simulator-potential": "adp",
"source-citations": [
{
"author": "S. Starikov and I. Gordeev and Y. Lysogorskiy and L. Kolotova and S. Makarov",
"doi": "10.1016/j.commatsci.2020.109891",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "109891",
"recordkey": "SM_113843830602_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al system",
"volume": "184",
"year": "2020"
}
],
"species": [
"Si",
"Au",
"Al"
],
"title": "LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000",
"created_on": "2021-02-18 23:06:30.343264"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_113843830602_000-1613689838-tr",
"created_on": "2021-02-18 23:10:49.924914",
"dependencies": []
},
"created_on": "2021-02-18 23:10:49.924914",
"inserted_on": "2021-02-18 23:28:15.276210",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.730407789349556,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.730407789349556e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.12070973819418,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.999928182837605e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_113843830602_000-1613689840-tr",
"path": "tr/TE_272202056996_007-and-SM_113843830602_000-1613689840-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_113843830602_000-1613689840-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"short-id": "SM_113843830602_000",
"kimid-prefix": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"kimid-typecode": "sm",
"kimid-number": "113843830602",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl",
"type": "sm",
"kimnum": "113843830602",
"version": 0,
"shortcode": "SM_113843830602",
"kimcode": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"path": "sm/Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"approved": true,
"_id": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"makeable": true,
"subject": true,
"driver": false,
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al/)",
"contributor-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"description": "Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.",
"developer": [
"8006ef4b-1555-42c2-98d5-baa2111760db"
],
"doi": "10.25950/4e5bdc47",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "405602047, 405621217",
"funder-identifier": "https://doi.org/10.13039/501100001659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Deutsche Forschungsgemeinschaft",
"scheme-uri": "http://doi.org/"
},
{
"award-number": "14.Y26.31.0010",
"funder-identifier": "https://doi.org/10.13039/501100012190",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ministry of Science and Higher Education of the Russian Federation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.1",
"maintainer-id": "8006ef4b-1555-42c2-98d5-baa2111760db",
"potential-type": "adp",
"publication-year": "2020",
"run-compatibility": "portable-models",
"simulator-name": "LAMMPS",
"simulator-potential": "adp",
"source-citations": [
{
"author": "S. Starikov and I. Gordeev and Y. Lysogorskiy and L. Kolotova and S. Makarov",
"doi": "10.1016/j.commatsci.2020.109891",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "109891",
"recordkey": "SM_113843830602_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al system",
"volume": "184",
"year": "2020"
}
],
"species": [
"Si",
"Au",
"Al"
],
"title": "LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000",
"created_on": "2021-02-18 23:06:30.343264"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_113843830602_000-1613689840-tr",
"created_on": "2021-02-18 23:10:51.824926",
"dependencies": []
},
"created_on": "2021-02-18 23:10:51.824926",
"inserted_on": "2021-02-18 23:28:46.530794",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.786631867289543,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.786631867289543e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9600185084797204,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.742472490493739e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_992900971352_000-1659736406-tr",
"path": "tr/TE_272202056996_007-and-MO_992900971352_000-1659736406-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_992900971352_000-1659736406-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"short-id": "MO_992900971352_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "992900971352",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"type": "mo",
"kimnum": "992900971352",
"version": 0,
"shortcode": "MO_992900971352",
"kimcode": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"path": "mo/Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is the second iteration of the 2019 Plummer et al. Tersoff potential for TiAlC. This iteration is more suitable for deformation studies rather than irradiation tolerance.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"9d4a2beb-1a7b-4eba-96fc-3d7c6cff962f",
"b2e6148d-019f-4903-9bbc-c27eff9a302f",
"a8e2fbbc-2328-46a6-a991-2f024c4521dc",
"0aa704b9-2c88-4726-ab09-1f42f9d0cfab",
"404147df-0e7b-4f50-a499-66b3c1e4932f",
"9c03f5ff-60d9-4a6c-ac1a-00cd488dec58",
"9efb448a-84e3-43cc-ab28-65f08470d88f",
"b93db360-b66e-46c1-8aa3-4cfe35c5c38b",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/7fbedfa8",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"abstract": "Kinking is a deformation mechanism ubiquitous to layered systems, ranging from the nanometer scale in layered crystalline solids, to the kilometer scale in geological formations. Herein, we demonstrate its origins in the former through multiscale experiments and atomistic simulations. When compressively loaded parallel to their basal planes, layered crystalline solids first buckle elastically, then nucleate atomic-scale, highly stressed ripplocation boundaries \u2013 a process driven by redistributing strain from energetically expensive in-plane bonds to cheaper out-of-plane bonds. The consequences are far reaching as the unique mechanical properties of layered crystalline solids are highly dependent upon their ability to deform by kinking. Moreover, the compressive strength of numerous natural and engineered layered systems depends upon the ease of kinking or lack there of.",
"author": "Plummer, G. and Rathod, H. and Srivastava, A. and Radovic, M. and Ouisse, T. and Yildizhan, M. and Persson, P.O.{\\AA}. and Lambrinou, K. and Barsoum, M.W. and Tucker, G.J.",
"doi": "https://doi.org/10.1016/j.mattod.2020.11.014",
"issn": "1369-7021",
"journal": "Materials Today",
"pages": "45-52",
"recordkey": "MO_992900971352_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "On the origin of kinking in layered crystalline solids",
"url": "https://www.sciencedirect.com/science/article/pii/S1369702120304223",
"volume": "43",
"year": "2021"
}
],
"species": [
"Al",
"C",
"Ti"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer et al. (2021) v000",
"created_on": "2022-08-05 21:14:58.929642"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_992900971352_000-1659736406-tr",
"created_on": "2022-08-06 00:44:21.205443",
"dependencies": []
},
"created_on": "2022-08-06 00:44:21.205443",
"inserted_on": "2022-08-06 00:45:35.741616",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2286821976304054,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.228682197630405e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2666214479986713,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.233704556106717e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_992900971352_000-1659736414-tr",
"path": "tr/TE_201065028814_007-and-MO_992900971352_000-1659736414-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_992900971352_000-1659736414-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"short-id": "MO_992900971352_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "992900971352",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"type": "mo",
"kimnum": "992900971352",
"version": 0,
"shortcode": "MO_992900971352",
"kimcode": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"path": "mo/Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is the second iteration of the 2019 Plummer et al. Tersoff potential for TiAlC. This iteration is more suitable for deformation studies rather than irradiation tolerance.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"9d4a2beb-1a7b-4eba-96fc-3d7c6cff962f",
"b2e6148d-019f-4903-9bbc-c27eff9a302f",
"a8e2fbbc-2328-46a6-a991-2f024c4521dc",
"0aa704b9-2c88-4726-ab09-1f42f9d0cfab",
"404147df-0e7b-4f50-a499-66b3c1e4932f",
"9c03f5ff-60d9-4a6c-ac1a-00cd488dec58",
"9efb448a-84e3-43cc-ab28-65f08470d88f",
"b93db360-b66e-46c1-8aa3-4cfe35c5c38b",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/7fbedfa8",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"abstract": "Kinking is a deformation mechanism ubiquitous to layered systems, ranging from the nanometer scale in layered crystalline solids, to the kilometer scale in geological formations. Herein, we demonstrate its origins in the former through multiscale experiments and atomistic simulations. When compressively loaded parallel to their basal planes, layered crystalline solids first buckle elastically, then nucleate atomic-scale, highly stressed ripplocation boundaries \u2013 a process driven by redistributing strain from energetically expensive in-plane bonds to cheaper out-of-plane bonds. The consequences are far reaching as the unique mechanical properties of layered crystalline solids are highly dependent upon their ability to deform by kinking. Moreover, the compressive strength of numerous natural and engineered layered systems depends upon the ease of kinking or lack there of.",
"author": "Plummer, G. and Rathod, H. and Srivastava, A. and Radovic, M. and Ouisse, T. and Yildizhan, M. and Persson, P.O.{\\AA}. and Lambrinou, K. and Barsoum, M.W. and Tucker, G.J.",
"doi": "https://doi.org/10.1016/j.mattod.2020.11.014",
"issn": "1369-7021",
"journal": "Materials Today",
"pages": "45-52",
"recordkey": "MO_992900971352_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "On the origin of kinking in layered crystalline solids",
"url": "https://www.sciencedirect.com/science/article/pii/S1369702120304223",
"volume": "43",
"year": "2021"
}
],
"species": [
"Al",
"C",
"Ti"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer et al. (2021) v000",
"created_on": "2022-08-05 21:14:58.929642"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_992900971352_000-1659736414-tr",
"created_on": "2022-08-06 00:44:47.073643",
"dependencies": []
},
"created_on": "2022-08-06 00:44:47.073643",
"inserted_on": "2022-08-06 00:46:42.457996",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.689550295472145,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.689550295472145e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.087863051386964,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.947302029924135e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_736419017411_000-1659736561-tr",
"path": "tr/TE_586085652256_007-and-MO_736419017411_000-1659736561-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_736419017411_000-1659736561-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"short-id": "MO_736419017411_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "736419017411",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"type": "mo",
"kimnum": "736419017411",
"version": 0,
"shortcode": "MO_736419017411",
"kimcode": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"path": "mo/Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2019--Plummer-G-Tucker-G-J--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a bond-order potential for the Ti3AlC2 MAX phase developed within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/3cac382d",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"author": "Plummer, Gabriel and Tucker, Garritt J.",
"doi": "10.1103/PhysRevB.100.214114",
"issue": "21",
"journal": "Phys. Rev. B",
"month": "dec",
"numpages": "12",
"pages": "214114",
"publisher": "American Physical Society",
"recordkey": "MO_736419017411_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Bond-order potentials for the ${\\mathrm{Ti}}_{3}{\\mathrm{AlC}}_{2}$ and ${\\mathrm{Ti}}_{3}{\\mathrm{SiC}}_{2}$ MAX phases",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.100.214114",
"volume": "100",
"year": "2019"
}
],
"species": [
"Ti",
"Al",
"C"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer and Tucker (2019) v000",
"created_on": "2022-08-05 21:15:01.113660"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_736419017411_000-1659736561-tr",
"created_on": "2022-08-06 00:45:34.062003",
"dependencies": []
},
"created_on": "2022-08-06 00:45:34.062003",
"inserted_on": "2022-08-06 00:48:17.251719",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0415970236063,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.0415970236063e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.369788724503237,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.398996755915749e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_736419017411_000-1659736554-tr",
"path": "tr/TE_156715955670_007-and-MO_736419017411_000-1659736554-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_736419017411_000-1659736554-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"short-id": "MO_736419017411_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "736419017411",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"type": "mo",
"kimnum": "736419017411",
"version": 0,
"shortcode": "MO_736419017411",
"kimcode": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"path": "mo/Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2019--Plummer-G-Tucker-G-J--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a bond-order potential for the Ti3AlC2 MAX phase developed within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/3cac382d",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"author": "Plummer, Gabriel and Tucker, Garritt J.",
"doi": "10.1103/PhysRevB.100.214114",
"issue": "21",
"journal": "Phys. Rev. B",
"month": "dec",
"numpages": "12",
"pages": "214114",
"publisher": "American Physical Society",
"recordkey": "MO_736419017411_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Bond-order potentials for the ${\\mathrm{Ti}}_{3}{\\mathrm{AlC}}_{2}$ and ${\\mathrm{Ti}}_{3}{\\mathrm{SiC}}_{2}$ MAX phases",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.100.214114",
"volume": "100",
"year": "2019"
}
],
"species": [
"Ti",
"Al",
"C"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer and Tucker (2019) v000",
"created_on": "2022-08-05 21:15:01.113660"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_736419017411_000-1659736554-tr",
"created_on": "2022-08-06 00:45:41.394059",
"dependencies": []
},
"created_on": "2022-08-06 00:45:41.394059",
"inserted_on": "2022-08-06 00:48:29.016479",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.689550295472145,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.689550295472145e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.087863051386964,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.947302029924135e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_992900971352_000-1659736398-tr",
"path": "tr/TE_586085652256_007-and-MO_992900971352_000-1659736398-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_992900971352_000-1659736398-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"short-id": "MO_992900971352_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "992900971352",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"type": "mo",
"kimnum": "992900971352",
"version": 0,
"shortcode": "MO_992900971352",
"kimcode": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"path": "mo/Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is the second iteration of the 2019 Plummer et al. Tersoff potential for TiAlC. This iteration is more suitable for deformation studies rather than irradiation tolerance.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"9d4a2beb-1a7b-4eba-96fc-3d7c6cff962f",
"b2e6148d-019f-4903-9bbc-c27eff9a302f",
"a8e2fbbc-2328-46a6-a991-2f024c4521dc",
"0aa704b9-2c88-4726-ab09-1f42f9d0cfab",
"404147df-0e7b-4f50-a499-66b3c1e4932f",
"9c03f5ff-60d9-4a6c-ac1a-00cd488dec58",
"9efb448a-84e3-43cc-ab28-65f08470d88f",
"b93db360-b66e-46c1-8aa3-4cfe35c5c38b",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/7fbedfa8",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"abstract": "Kinking is a deformation mechanism ubiquitous to layered systems, ranging from the nanometer scale in layered crystalline solids, to the kilometer scale in geological formations. Herein, we demonstrate its origins in the former through multiscale experiments and atomistic simulations. When compressively loaded parallel to their basal planes, layered crystalline solids first buckle elastically, then nucleate atomic-scale, highly stressed ripplocation boundaries \u2013 a process driven by redistributing strain from energetically expensive in-plane bonds to cheaper out-of-plane bonds. The consequences are far reaching as the unique mechanical properties of layered crystalline solids are highly dependent upon their ability to deform by kinking. Moreover, the compressive strength of numerous natural and engineered layered systems depends upon the ease of kinking or lack there of.",
"author": "Plummer, G. and Rathod, H. and Srivastava, A. and Radovic, M. and Ouisse, T. and Yildizhan, M. and Persson, P.O.{\\AA}. and Lambrinou, K. and Barsoum, M.W. and Tucker, G.J.",
"doi": "https://doi.org/10.1016/j.mattod.2020.11.014",
"issn": "1369-7021",
"journal": "Materials Today",
"pages": "45-52",
"recordkey": "MO_992900971352_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "On the origin of kinking in layered crystalline solids",
"url": "https://www.sciencedirect.com/science/article/pii/S1369702120304223",
"volume": "43",
"year": "2021"
}
],
"species": [
"Al",
"C",
"Ti"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer et al. (2021) v000",
"created_on": "2022-08-05 21:14:58.929642"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_992900971352_000-1659736398-tr",
"created_on": "2022-08-06 00:52:07.508883",
"dependencies": []
},
"created_on": "2022-08-06 00:52:07.508883",
"inserted_on": "2022-08-06 00:59:55.627632",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0415970236063,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.0415970236063e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.369788724503237,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.398996755915749e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_992900971352_000-1659736391-tr",
"path": "tr/TE_156715955670_007-and-MO_992900971352_000-1659736391-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_992900971352_000-1659736391-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"short-id": "MO_992900971352_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "992900971352",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC",
"type": "mo",
"kimnum": "992900971352",
"version": 0,
"shortcode": "MO_992900971352",
"kimcode": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"path": "mo/Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is the second iteration of the 2019 Plummer et al. Tersoff potential for TiAlC. This iteration is more suitable for deformation studies rather than irradiation tolerance.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"9d4a2beb-1a7b-4eba-96fc-3d7c6cff962f",
"b2e6148d-019f-4903-9bbc-c27eff9a302f",
"a8e2fbbc-2328-46a6-a991-2f024c4521dc",
"0aa704b9-2c88-4726-ab09-1f42f9d0cfab",
"404147df-0e7b-4f50-a499-66b3c1e4932f",
"9c03f5ff-60d9-4a6c-ac1a-00cd488dec58",
"9efb448a-84e3-43cc-ab28-65f08470d88f",
"b93db360-b66e-46c1-8aa3-4cfe35c5c38b",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/7fbedfa8",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"abstract": "Kinking is a deformation mechanism ubiquitous to layered systems, ranging from the nanometer scale in layered crystalline solids, to the kilometer scale in geological formations. Herein, we demonstrate its origins in the former through multiscale experiments and atomistic simulations. When compressively loaded parallel to their basal planes, layered crystalline solids first buckle elastically, then nucleate atomic-scale, highly stressed ripplocation boundaries \u2013 a process driven by redistributing strain from energetically expensive in-plane bonds to cheaper out-of-plane bonds. The consequences are far reaching as the unique mechanical properties of layered crystalline solids are highly dependent upon their ability to deform by kinking. Moreover, the compressive strength of numerous natural and engineered layered systems depends upon the ease of kinking or lack there of.",
"author": "Plummer, G. and Rathod, H. and Srivastava, A. and Radovic, M. and Ouisse, T. and Yildizhan, M. and Persson, P.O.{\\AA}. and Lambrinou, K. and Barsoum, M.W. and Tucker, G.J.",
"doi": "https://doi.org/10.1016/j.mattod.2020.11.014",
"issn": "1369-7021",
"journal": "Materials Today",
"pages": "45-52",
"recordkey": "MO_992900971352_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "On the origin of kinking in layered crystalline solids",
"url": "https://www.sciencedirect.com/science/article/pii/S1369702120304223",
"volume": "43",
"year": "2021"
}
],
"species": [
"Al",
"C",
"Ti"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer et al. (2021) v000",
"created_on": "2022-08-05 21:14:58.929642"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_992900971352_000-1659736391-tr",
"created_on": "2022-08-06 00:52:08.168888",
"dependencies": []
},
"created_on": "2022-08-06 00:52:08.168888",
"inserted_on": "2022-08-06 00:59:58.599305",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.786631867289543,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.786631867289543e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9600185084797204,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.742472490493739e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_736419017411_000-1659736569-tr",
"path": "tr/TE_272202056996_007-and-MO_736419017411_000-1659736569-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_736419017411_000-1659736569-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"short-id": "MO_736419017411_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "736419017411",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"type": "mo",
"kimnum": "736419017411",
"version": 0,
"shortcode": "MO_736419017411",
"kimcode": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"path": "mo/Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2019--Plummer-G-Tucker-G-J--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a bond-order potential for the Ti3AlC2 MAX phase developed within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/3cac382d",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"author": "Plummer, Gabriel and Tucker, Garritt J.",
"doi": "10.1103/PhysRevB.100.214114",
"issue": "21",
"journal": "Phys. Rev. B",
"month": "dec",
"numpages": "12",
"pages": "214114",
"publisher": "American Physical Society",
"recordkey": "MO_736419017411_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Bond-order potentials for the ${\\mathrm{Ti}}_{3}{\\mathrm{AlC}}_{2}$ and ${\\mathrm{Ti}}_{3}{\\mathrm{SiC}}_{2}$ MAX phases",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.100.214114",
"volume": "100",
"year": "2019"
}
],
"species": [
"Ti",
"Al",
"C"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer and Tucker (2019) v000",
"created_on": "2022-08-05 21:15:01.113660"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_736419017411_000-1659736569-tr",
"created_on": "2022-08-06 00:54:25.309852",
"dependencies": []
},
"created_on": "2022-08-06 00:54:25.309852",
"inserted_on": "2022-08-06 01:04:39.260144",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2286821976304054,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.228682197630405e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2666214479986713,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.233704556106717e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_736419017411_000-1659736577-tr",
"path": "tr/TE_201065028814_007-and-MO_736419017411_000-1659736577-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_736419017411_000-1659736577-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"short-id": "MO_736419017411_000",
"kimid-prefix": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"kimid-typecode": "mo",
"kimid-number": "736419017411",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC",
"type": "mo",
"kimnum": "736419017411",
"version": 0,
"shortcode": "MO_736419017411",
"kimcode": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"path": "mo/Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"approved": true,
"_id": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "Tersoff_LAMMPS__MD_077075034781_005",
"short-id": "MD_077075034781_005",
"kimid-prefix": "Tersoff_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "077075034781",
"kimid-version": "005",
"kimid-version-as-integer": 5,
"name": "Tersoff_LAMMPS",
"type": "md",
"kimnum": "077075034781",
"version": 5,
"shortcode": "MD_077075034781",
"kimcode": "Tersoff_LAMMPS__MD_077075034781_005",
"path": "md/Tersoff_LAMMPS__MD_077075034781_005",
"approved": true,
"_id": "Tersoff_LAMMPS__MD_077075034781_005",
"makeable": true,
"driver": true,
"content-origin": "Ported from LAMMPS",
"contributor-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"description": "Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.\n\nOptionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.",
"developer": [
"aff409ad-1c1f-4fc6-9f5d-1762d013b915",
"6be0fba0-c5b2-4ba1-bb25-913f673bd147",
"0cae35a3-0f1a-4fe4-9cd4-7e75b932d014",
"49b4cbc5-706d-457f-9b77-e7c08bade0ba",
"798d5a6b-87b3-4436-96c3-2623f37201a5",
"44ae4c0b-28b0-4a6a-a799-72e7810d564d",
"249850a1-74db-45c9-a143-a28facee4c26",
"5c1d4047-0938-4d5f-b03e-38433fa561eb"
],
"doi": "10.25950/9a7dc96c",
"domain": "openkim.org",
"executables": [
"helpers/tersoff2lammps.py"
],
"implementer": [
"e09f947f-5c51-4bda-a096-580e239f6064",
"8e094560-62f1-47e7-9d39-6a6748d0418d",
"96c6a21a-aef0-46ad-9f2a-b0ae33987a2b",
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"
],
"kim-api-version": "2.2",
"maintainer-id": "e09f947f-5c51-4bda-a096-580e239f6064",
"publication-year": "2021",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff"
},
{
"compatibility": "full",
"compatibility-notes": "Additional settings file required that lists supported species and activates ZBL support. See README for details.",
"simulator-name": "LAMMPS",
"simulator-potential": "tersoff/zbl"
}
],
"source-citations": [
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.37.6991",
"journal": "Phys. Rev. B",
"number": "12",
"pages": "6991-7000",
"recordkey": "MD_077075034781_005a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New empirical approach for the structure and energy of covalent systems",
"volume": "37",
"year": "1988"
},
{
"author": "Tersoff, J.",
"doi": "10.1103/PhysRevB.39.5566",
"journal": "Phys. Rev. B",
"pages": "5566-5568",
"recordkey": "MD_077075034781_005b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems",
"volume": "39",
"year": "1989"
},
{
"author": "Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.",
"doi": "10.1088/0953-8984/15/32/324",
"journal": "J. Phys.: Condens. Matter",
"pages": "5649",
"recordkey": "MD_077075034781_005c",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride",
"volume": "15",
"year": "2003"
},
{
"address": "New York",
"author": "Ziegler, J. F. and Biersack, J. P. and Littmark, U.",
"doi": "",
"edition": "",
"isbn": "",
"note": "",
"publisher": "Pergamon",
"recordkey": "MD_077075034781_005d",
"recordprimary": "recordprimary",
"recordtype": "book",
"title": "The Stopping and Range of Ions in Matter",
"url": "",
"year": "1985"
}
],
"title": "Model driver for Tersoff-style potentials ported from LAMMPS v005",
"created_on": "2021-10-02 17:00:38.717780"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2019--Plummer-G-Tucker-G-J--Ti-Al-C/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a bond-order potential for the Ti3AlC2 MAX phase developed within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures.",
"developer": [
"43ce619e-9d87-4bcd-8a22-b1f78871f388",
"1955497a-4f9a-4f5d-a2ec-370b9b08fc93"
],
"doi": "10.25950/3cac382d",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "Tersoff_LAMMPS__MD_077075034781_005",
"potential-type": "tersoff",
"publication-year": "2022",
"source-citations": [
{
"author": "Plummer, Gabriel and Tucker, Garritt J.",
"doi": "10.1103/PhysRevB.100.214114",
"issue": "21",
"journal": "Phys. Rev. B",
"month": "dec",
"numpages": "12",
"pages": "214114",
"publisher": "American Physical Society",
"recordkey": "MO_736419017411_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Bond-order potentials for the ${\\mathrm{Ti}}_{3}{\\mathrm{AlC}}_{2}$ and ${\\mathrm{Ti}}_{3}{\\mathrm{SiC}}_{2}$ MAX phases",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.100.214114",
"volume": "100",
"year": "2019"
}
],
"species": [
"Ti",
"Al",
"C"
],
"title": "Tersoff-style three-body potential for TiAlC developed by Plummer and Tucker (2019) v000",
"created_on": "2022-08-05 21:15:01.113660"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_736419017411_000-1659736577-tr",
"created_on": "2022-08-06 00:54:28.441874",
"dependencies": []
},
"created_on": "2022-08-06 00:54:28.441874",
"inserted_on": "2022-08-06 01:04:54.205399",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1990117728710175,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.199011772871018e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3046335611185342,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.294606675556326e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-SM_566399258279_001-1676577097-tr",
"path": "tr/TE_201065028814_007-and-SM_566399258279_001-1676577097-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-SM_566399258279_001-1676577097-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"short-id": "SM_566399258279_001",
"kimid-prefix": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"kimid-typecode": "sm",
"kimid-number": "566399258279",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"type": "sm",
"kimnum": "566399258279",
"version": 1,
"shortcode": "SM_566399258279",
"kimcode": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"path": "sm/Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"approved": true,
"_id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 30-Jul-2021",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "Al-rich Al1-xCux alloys are important structural materials in the aerospace industry due to their high strength to density ratio. They are also emerging materials for hydrogen containing structures due to their potentially high resistance to hydrogen embrittlement. To enable accurate simulations of the mechanical behavior of Al1-xCux alloys that can guide material improvement, we have developed a high-fidelity analytical bond-order potential (BOP) for the Al-Cu system (the code is publically available in molecular dynamics package LAMMPS). The formalism of the potential is derived from quantum mechanical theories, and the parameters are optimized in an iteration fashion. The iterations begin by fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces. Following the fitting process, crystalline growth of important equilibrium phases is checked through molecular dynamics simulations of vapor deposition. It is demonstrated that this Al-Cu bond-order potential has unique advantages relative to existing literature potentials in reproducing structural and property tends from experiments and quantum-mechanical calculations, and providing good descriptions of melting temperature, defect characteristics, and surface energies. Most importantly, this BOP is the only potential currently available capable of capturing the Al-rich end of the Al-Cu phase diagram. This capability is rigorously verified by the potential's ability to capture the crystalline growth of the ground-state structures for elemental Al and Cu, as well as, the theta and theta' phases of the Al2Cu compound in vapor deposition simulations.\n\n\nHISTORY:\n\nChanges in version 001:\n* Parameter file updated to latest version distributed with LAMMPS in order to correct for missing rows",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"6d548606-2cec-46c9-8806-eceef4f2f487",
"96d0267c-a0b2-42e0-ba89-c8bbc91d9efb"
],
"doi": "10.25950/3758c8eb",
"domain": "openkim.org",
"kim-api-version": "2.2",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"potential-type": "bop",
"publication-year": "2021",
"simulator-name": "LAMMPS",
"simulator-potential": "bop",
"source-citations": [
{
"author": "Zhou, X.W. and Ward, D.K. and Foster, M.E.",
"doi": "10.1016/j.jallcom.2016.04.055",
"journal": "Journal of Alloys and Compounds",
"month": "sep",
"pages": "752--767",
"publisher": "Elsevier {BV}",
"recordkey": "SM_566399258279_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "An analytical bond-order potential for the aluminum copper binary system",
"url": "https://doi.org/10.1016/j.jallcom.2016.04.055",
"volume": "680",
"year": "2016"
}
],
"species": [
"Al",
"Cu"
],
"title": "LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001",
"created_on": "2023-02-16 19:49:35.133571",
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"simulator-model": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-SM_566399258279_001-1676577097-tr",
"created_on": "2023-02-16 19:59:27.140641",
"dependencies": []
},
"created_on": "2023-02-16 19:59:27.140641",
"inserted_on": "2023-02-16 19:59:35.401093",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049493193626404,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049493193626404e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3609842355248274,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.384890409400231e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-SM_566399258279_001-1676577098-tr",
"path": "tr/TE_156715955670_007-and-SM_566399258279_001-1676577098-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-SM_566399258279_001-1676577098-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"short-id": "SM_566399258279_001",
"kimid-prefix": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"kimid-typecode": "sm",
"kimid-number": "566399258279",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"type": "sm",
"kimnum": "566399258279",
"version": 1,
"shortcode": "SM_566399258279",
"kimcode": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"path": "sm/Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"approved": true,
"_id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 30-Jul-2021",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "Al-rich Al1-xCux alloys are important structural materials in the aerospace industry due to their high strength to density ratio. They are also emerging materials for hydrogen containing structures due to their potentially high resistance to hydrogen embrittlement. To enable accurate simulations of the mechanical behavior of Al1-xCux alloys that can guide material improvement, we have developed a high-fidelity analytical bond-order potential (BOP) for the Al-Cu system (the code is publically available in molecular dynamics package LAMMPS). The formalism of the potential is derived from quantum mechanical theories, and the parameters are optimized in an iteration fashion. The iterations begin by fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces. Following the fitting process, crystalline growth of important equilibrium phases is checked through molecular dynamics simulations of vapor deposition. It is demonstrated that this Al-Cu bond-order potential has unique advantages relative to existing literature potentials in reproducing structural and property tends from experiments and quantum-mechanical calculations, and providing good descriptions of melting temperature, defect characteristics, and surface energies. Most importantly, this BOP is the only potential currently available capable of capturing the Al-rich end of the Al-Cu phase diagram. This capability is rigorously verified by the potential's ability to capture the crystalline growth of the ground-state structures for elemental Al and Cu, as well as, the theta and theta' phases of the Al2Cu compound in vapor deposition simulations.\n\n\nHISTORY:\n\nChanges in version 001:\n* Parameter file updated to latest version distributed with LAMMPS in order to correct for missing rows",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"6d548606-2cec-46c9-8806-eceef4f2f487",
"96d0267c-a0b2-42e0-ba89-c8bbc91d9efb"
],
"doi": "10.25950/3758c8eb",
"domain": "openkim.org",
"kim-api-version": "2.2",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"potential-type": "bop",
"publication-year": "2021",
"simulator-name": "LAMMPS",
"simulator-potential": "bop",
"source-citations": [
{
"author": "Zhou, X.W. and Ward, D.K. and Foster, M.E.",
"doi": "10.1016/j.jallcom.2016.04.055",
"journal": "Journal of Alloys and Compounds",
"month": "sep",
"pages": "752--767",
"publisher": "Elsevier {BV}",
"recordkey": "SM_566399258279_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "An analytical bond-order potential for the aluminum copper binary system",
"url": "https://doi.org/10.1016/j.jallcom.2016.04.055",
"volume": "680",
"year": "2016"
}
],
"species": [
"Al",
"Cu"
],
"title": "LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001",
"created_on": "2023-02-16 19:49:35.133571",
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"simulator-model": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-SM_566399258279_001-1676577098-tr",
"created_on": "2023-02-16 19:59:30.952659",
"dependencies": []
},
"created_on": "2023-02-16 19:59:30.952659",
"inserted_on": "2023-02-16 19:59:48.515829",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6896710991859436,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.689671099185944e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0970835994772874,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.962074976627124e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-SM_566399258279_001-1676577097-tr",
"path": "tr/TE_272202056996_007-and-SM_566399258279_001-1676577097-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-SM_566399258279_001-1676577097-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"short-id": "SM_566399258279_001",
"kimid-prefix": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"kimid-typecode": "sm",
"kimid-number": "566399258279",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"type": "sm",
"kimnum": "566399258279",
"version": 1,
"shortcode": "SM_566399258279",
"kimcode": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"path": "sm/Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"approved": true,
"_id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 30-Jul-2021",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "Al-rich Al1-xCux alloys are important structural materials in the aerospace industry due to their high strength to density ratio. They are also emerging materials for hydrogen containing structures due to their potentially high resistance to hydrogen embrittlement. To enable accurate simulations of the mechanical behavior of Al1-xCux alloys that can guide material improvement, we have developed a high-fidelity analytical bond-order potential (BOP) for the Al-Cu system (the code is publically available in molecular dynamics package LAMMPS). The formalism of the potential is derived from quantum mechanical theories, and the parameters are optimized in an iteration fashion. The iterations begin by fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces. Following the fitting process, crystalline growth of important equilibrium phases is checked through molecular dynamics simulations of vapor deposition. It is demonstrated that this Al-Cu bond-order potential has unique advantages relative to existing literature potentials in reproducing structural and property tends from experiments and quantum-mechanical calculations, and providing good descriptions of melting temperature, defect characteristics, and surface energies. Most importantly, this BOP is the only potential currently available capable of capturing the Al-rich end of the Al-Cu phase diagram. This capability is rigorously verified by the potential's ability to capture the crystalline growth of the ground-state structures for elemental Al and Cu, as well as, the theta and theta' phases of the Al2Cu compound in vapor deposition simulations.\n\n\nHISTORY:\n\nChanges in version 001:\n* Parameter file updated to latest version distributed with LAMMPS in order to correct for missing rows",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"6d548606-2cec-46c9-8806-eceef4f2f487",
"96d0267c-a0b2-42e0-ba89-c8bbc91d9efb"
],
"doi": "10.25950/3758c8eb",
"domain": "openkim.org",
"kim-api-version": "2.2",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"potential-type": "bop",
"publication-year": "2021",
"simulator-name": "LAMMPS",
"simulator-potential": "bop",
"source-citations": [
{
"author": "Zhou, X.W. and Ward, D.K. and Foster, M.E.",
"doi": "10.1016/j.jallcom.2016.04.055",
"journal": "Journal of Alloys and Compounds",
"month": "sep",
"pages": "752--767",
"publisher": "Elsevier {BV}",
"recordkey": "SM_566399258279_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "An analytical bond-order potential for the aluminum copper binary system",
"url": "https://doi.org/10.1016/j.jallcom.2016.04.055",
"volume": "680",
"year": "2016"
}
],
"species": [
"Al",
"Cu"
],
"title": "LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001",
"created_on": "2023-02-16 19:49:35.133571",
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"simulator-model": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-SM_566399258279_001-1676577097-tr",
"created_on": "2023-02-16 20:06:54.506691",
"dependencies": []
},
"created_on": "2023-02-16 20:06:54.506691",
"inserted_on": "2023-02-16 20:06:57.631248",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.7988778948783875,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.798877894878387e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.2259682160426926,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.566394263770266e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-SM_566399258279_001-1676577093-tr",
"path": "tr/TE_586085652256_007-and-SM_566399258279_001-1676577093-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-SM_566399258279_001-1676577093-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"short-id": "SM_566399258279_001",
"kimid-prefix": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"kimid-typecode": "sm",
"kimid-number": "566399258279",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu",
"type": "sm",
"kimnum": "566399258279",
"version": 1,
"shortcode": "SM_566399258279",
"kimcode": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"path": "sm/Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"approved": true,
"_id": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"makeable": true,
"subject": true,
"driver": false,
"content-origin": "LAMMPS package 30-Jul-2021",
"contributor-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"description": "Al-rich Al1-xCux alloys are important structural materials in the aerospace industry due to their high strength to density ratio. They are also emerging materials for hydrogen containing structures due to their potentially high resistance to hydrogen embrittlement. To enable accurate simulations of the mechanical behavior of Al1-xCux alloys that can guide material improvement, we have developed a high-fidelity analytical bond-order potential (BOP) for the Al-Cu system (the code is publically available in molecular dynamics package LAMMPS). The formalism of the potential is derived from quantum mechanical theories, and the parameters are optimized in an iteration fashion. The iterations begin by fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces. Following the fitting process, crystalline growth of important equilibrium phases is checked through molecular dynamics simulations of vapor deposition. It is demonstrated that this Al-Cu bond-order potential has unique advantages relative to existing literature potentials in reproducing structural and property tends from experiments and quantum-mechanical calculations, and providing good descriptions of melting temperature, defect characteristics, and surface energies. Most importantly, this BOP is the only potential currently available capable of capturing the Al-rich end of the Al-Cu phase diagram. This capability is rigorously verified by the potential's ability to capture the crystalline growth of the ground-state structures for elemental Al and Cu, as well as, the theta and theta' phases of the Al2Cu compound in vapor deposition simulations.\n\n\nHISTORY:\n\nChanges in version 001:\n* Parameter file updated to latest version distributed with LAMMPS in order to correct for missing rows",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"6d548606-2cec-46c9-8806-eceef4f2f487",
"96d0267c-a0b2-42e0-ba89-c8bbc91d9efb"
],
"doi": "10.25950/3758c8eb",
"domain": "openkim.org",
"kim-api-version": "2.2",
"maintainer-id": "fa1c5480-8f03-4349-95c1-96c205a7a333",
"potential-type": "bop",
"publication-year": "2021",
"simulator-name": "LAMMPS",
"simulator-potential": "bop",
"source-citations": [
{
"author": "Zhou, X.W. and Ward, D.K. and Foster, M.E.",
"doi": "10.1016/j.jallcom.2016.04.055",
"journal": "Journal of Alloys and Compounds",
"month": "sep",
"pages": "752--767",
"publisher": "Elsevier {BV}",
"recordkey": "SM_566399258279_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "An analytical bond-order potential for the aluminum copper binary system",
"url": "https://doi.org/10.1016/j.jallcom.2016.04.055",
"volume": "680",
"year": "2016"
}
],
"species": [
"Al",
"Cu"
],
"title": "LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001",
"created_on": "2023-02-16 19:49:35.133571",
"run-compatibility": "portable-models"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"simulator-model": "Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-SM_566399258279_001-1676577093-tr",
"created_on": "2023-02-16 20:06:55.838696",
"dependencies": []
},
"created_on": "2023-02-16 20:06:55.838696",
"inserted_on": "2023-02-16 20:07:04.227402",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.5819502770900726,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.581950277090073e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.177419474914395,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.090787239124392e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_958395190627_002-1683658894-tr",
"path": "tr/TE_272202056996_007-and-MO_958395190627_002-1683658894-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_958395190627_002-1683658894-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"short-id": "MO_958395190627_002",
"kimid-prefix": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "mo",
"kimid-number": "958395190627",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "mo",
"kimnum": "958395190627",
"version": 2,
"shortcode": "MO_958395190627",
"kimcode": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"path": "mo/MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"approved": true,
"_id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\\n\\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\\n\\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"doi": "10.25950/d492eba7",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"journal": "Materials",
"number": "2",
"pages": "",
"recordkey": "MO_958395190627_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "MEAM potential for the N-Al-Ti system developed by Almyras et al. v002",
"created_on": "2023-05-09 18:53:57.255789"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_958395190627_002-1683658894-tr",
"created_on": "2023-05-09 19:25:24.708700",
"dependencies": []
},
"created_on": "2023-05-09 19:25:24.708700",
"inserted_on": "2023-05-09 19:26:01.601468",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.549778953194618,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.549778953194618e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.994992944717785,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.798507715021689e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_958395190627_002-1683658891-tr",
"path": "tr/TE_586085652256_007-and-MO_958395190627_002-1683658891-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_958395190627_002-1683658891-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"short-id": "MO_958395190627_002",
"kimid-prefix": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "mo",
"kimid-number": "958395190627",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "mo",
"kimnum": "958395190627",
"version": 2,
"shortcode": "MO_958395190627",
"kimcode": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"path": "mo/MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"approved": true,
"_id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\\n\\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\\n\\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"doi": "10.25950/d492eba7",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"journal": "Materials",
"number": "2",
"pages": "",
"recordkey": "MO_958395190627_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "MEAM potential for the N-Al-Ti system developed by Almyras et al. v002",
"created_on": "2023-05-09 18:53:57.255789"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_958395190627_002-1683658891-tr",
"created_on": "2023-05-09 19:25:27.536715",
"dependencies": []
},
"created_on": "2023-05-09 19:25:27.536715",
"inserted_on": "2023-05-09 19:26:30.740417",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.046999558806419,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.046999558806419e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.356999998421461,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.378506957808901e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_958395190627_002-1683658883-tr",
"path": "tr/TE_156715955670_007-and-MO_958395190627_002-1683658883-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_958395190627_002-1683658883-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"short-id": "MO_958395190627_002",
"kimid-prefix": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "mo",
"kimid-number": "958395190627",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "mo",
"kimnum": "958395190627",
"version": 2,
"shortcode": "MO_958395190627",
"kimcode": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"path": "mo/MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"approved": true,
"_id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\\n\\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\\n\\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"doi": "10.25950/d492eba7",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"journal": "Materials",
"number": "2",
"pages": "",
"recordkey": "MO_958395190627_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "MEAM potential for the N-Al-Ti system developed by Almyras et al. v002",
"created_on": "2023-05-09 18:53:57.255789"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_958395190627_002-1683658883-tr",
"created_on": "2023-05-09 20:02:00.111961",
"dependencies": []
},
"created_on": "2023-05-09 20:02:00.111961",
"inserted_on": "2023-05-09 20:03:49.691433",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2525399327278137,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.252539932727814e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2557797104457746,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.216334177527505e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_958395190627_002-1683658906-tr",
"path": "tr/TE_201065028814_007-and-MO_958395190627_002-1683658906-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_958395190627_002-1683658906-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"short-id": "MO_958395190627_002",
"kimid-prefix": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"kimid-typecode": "mo",
"kimid-number": "958395190627",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi",
"type": "mo",
"kimnum": "958395190627",
"version": 2,
"shortcode": "MO_958395190627",
"kimcode": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"path": "mo/MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"approved": true,
"_id": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 1) System\\n\\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\\n\\nWe present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.",
"developer": [
"dbdd18ef-ca87-46f3-9f12-337d8e62de22",
"43591473-84ad-49a8-b714-1555f9e1b2c2",
"2cda0b95-b626-4736-947e-f157b59a7653"
],
"doi": "10.25950/d492eba7",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.",
"doi": "10.3390/ma12020215",
"journal": "Materials",
"number": "2",
"pages": "",
"recordkey": "MO_958395190627_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System",
"volume": "12",
"year": "2019"
}
],
"species": [
"N",
"Al",
"Ti"
],
"title": "MEAM potential for the N-Al-Ti system developed by Almyras et al. v002",
"created_on": "2023-05-09 18:53:57.255789"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_958395190627_002-1683658906-tr",
"created_on": "2023-05-09 20:02:04.279929",
"dependencies": []
},
"created_on": "2023-05-09 20:02:04.279929",
"inserted_on": "2023-05-09 20:04:34.191051",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.298705279827118,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.298705279827118e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.414508186800348,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868468599493225e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_099716416216_002-1683668142-tr",
"path": "tr/TE_586085652256_007-and-MO_099716416216_002-1683668142-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_099716416216_002-1683668142-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"short-id": "MO_099716416216_002",
"kimid-prefix": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"kimid-typecode": "mo",
"kimid-number": "099716416216",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"type": "mo",
"kimnum": "099716416216",
"version": 2,
"shortcode": "MO_099716416216",
"kimcode": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"path": "mo/MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"approved": true,
"_id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "110ed980-fee3-438f-be70-54d48c808843",
"description": "Interatomic potentials for pure Co and the Co\u2013Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (\u03b3) and Co3Al (\u03b3\u2032) phases.",
"developer": [
"4767443a-a29a-402d-8fba-896b5c07c1d7",
"5a167265-87e3-44e4-870e-759fac0c70d7",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"fc801754-b240-48f9-b36e-011e7a8d25d3",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5b46e82b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "110ed980-fee3-438f-be70-54d48c808843",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dong, Wei-Ping and Kim, Hyun-Kyu and Ko, Won-Seok and Lee, Byeong-Moon and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2012.04.001",
"journal": "Calphad",
"pages": "7--16",
"publisher": "Elsevier",
"recordkey": "MO_099716416216_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {C}o and {C}o--{A}l system",
"volume": "38",
"year": "2012"
}
],
"species": [
"Co",
"Al"
],
"title": "MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002",
"created_on": "2023-05-09 18:54:46.359933"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_099716416216_002-1683668142-tr",
"created_on": "2023-05-10 03:07:08.729770",
"dependencies": []
},
"created_on": "2023-05-10 03:07:08.729770",
"inserted_on": "2023-05-10 07:19:08.707196",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.601115271449089,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601115271449089e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2345668052765024,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.18234735652604e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_099716416216_002-1683668147-tr",
"path": "tr/TE_272202056996_007-and-MO_099716416216_002-1683668147-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_099716416216_002-1683668147-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"short-id": "MO_099716416216_002",
"kimid-prefix": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"kimid-typecode": "mo",
"kimid-number": "099716416216",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"type": "mo",
"kimnum": "099716416216",
"version": 2,
"shortcode": "MO_099716416216",
"kimcode": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"path": "mo/MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"approved": true,
"_id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "110ed980-fee3-438f-be70-54d48c808843",
"description": "Interatomic potentials for pure Co and the Co\u2013Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (\u03b3) and Co3Al (\u03b3\u2032) phases.",
"developer": [
"4767443a-a29a-402d-8fba-896b5c07c1d7",
"5a167265-87e3-44e4-870e-759fac0c70d7",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"fc801754-b240-48f9-b36e-011e7a8d25d3",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5b46e82b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "110ed980-fee3-438f-be70-54d48c808843",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dong, Wei-Ping and Kim, Hyun-Kyu and Ko, Won-Seok and Lee, Byeong-Moon and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2012.04.001",
"journal": "Calphad",
"pages": "7--16",
"publisher": "Elsevier",
"recordkey": "MO_099716416216_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {C}o and {C}o--{A}l system",
"volume": "38",
"year": "2012"
}
],
"species": [
"Co",
"Al"
],
"title": "MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002",
"created_on": "2023-05-09 18:54:46.359933"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_099716416216_002-1683668147-tr",
"created_on": "2023-05-10 03:07:11.405787",
"dependencies": []
},
"created_on": "2023-05-10 03:07:11.405787",
"inserted_on": "2023-05-10 07:19:32.745844",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650763273239,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650763273239e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000000601242,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490336329e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_099716416216_002-1683668135-tr",
"path": "tr/TE_156715955670_007-and-MO_099716416216_002-1683668135-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_099716416216_002-1683668135-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"short-id": "MO_099716416216_002",
"kimid-prefix": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"kimid-typecode": "mo",
"kimid-number": "099716416216",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"type": "mo",
"kimnum": "099716416216",
"version": 2,
"shortcode": "MO_099716416216",
"kimcode": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"path": "mo/MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"approved": true,
"_id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "110ed980-fee3-438f-be70-54d48c808843",
"description": "Interatomic potentials for pure Co and the Co\u2013Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (\u03b3) and Co3Al (\u03b3\u2032) phases.",
"developer": [
"4767443a-a29a-402d-8fba-896b5c07c1d7",
"5a167265-87e3-44e4-870e-759fac0c70d7",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"fc801754-b240-48f9-b36e-011e7a8d25d3",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5b46e82b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "110ed980-fee3-438f-be70-54d48c808843",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dong, Wei-Ping and Kim, Hyun-Kyu and Ko, Won-Seok and Lee, Byeong-Moon and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2012.04.001",
"journal": "Calphad",
"pages": "7--16",
"publisher": "Elsevier",
"recordkey": "MO_099716416216_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {C}o and {C}o--{A}l system",
"volume": "38",
"year": "2012"
}
],
"species": [
"Co",
"Al"
],
"title": "MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002",
"created_on": "2023-05-09 18:54:46.359933"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_099716416216_002-1683668135-tr",
"created_on": "2023-05-10 03:07:14.077803",
"dependencies": []
},
"created_on": "2023-05-10 03:07:14.077803",
"inserted_on": "2023-05-10 07:19:56.057826",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6013699620962143,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369962096214e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.233237501278835,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217576721494e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_131642768288_002-1683667950-tr",
"path": "tr/TE_272202056996_007-and-MO_131642768288_002-1683667950-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_131642768288_002-1683667950-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"short-id": "MO_131642768288_002",
"kimid-prefix": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"kimid-typecode": "mo",
"kimid-number": "131642768288",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"type": "mo",
"kimnum": "131642768288",
"version": 2,
"shortcode": "MO_131642768288",
"kimcode": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"path": "mo/MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"approved": true,
"_id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "LAMMPS MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v000",
"developer": [
"73bd50ae-2880-4a35-bd0b-56d74bde2f63",
"2e0fb2b4-902c-4cd4-aa27-19c7ea5a32a9",
"b54ef647-be5b-4f6f-806e-98aee951fd84",
"ebb913fa-e99f-4b88-8605-f88d01ef60cc",
"d476b551-d835-49cc-ad6e-8049d140907b",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"293eb838-c0e0-443d-bb0d-d07f7ca8cbde",
"30eea266-06ff-4878-b6e8-f2f58c2130af",
"caa341a7-ed83-465a-b086-e315dffa4ec8"
],
"doi": "10.25950/845958e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "e Silva, Andr{\\'e} Costa and {\\AA}gren, John and Clavaguera-Mora, Maria Teresa and Djurovic, D and Gomez-Acebo, Tomas and Lee, Byeong-Joo and Liu, Zi-Kui and Miodownik, Peter and Seifert, Hans Juergen",
"doi": "10.1016/j.calphad.2006.02.006",
"journal": "Calphad",
"number": "1",
"pages": "53--74",
"publisher": "Elsevier",
"recordkey": "MO_131642768288_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Applications of computational thermodynamics\u2014the extension from phase equilibrium to phase transformations and other properties",
"volume": "31",
"year": "2007"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v002",
"created_on": "2023-05-09 18:54:43.627924"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_131642768288_002-1683667950-tr",
"created_on": "2023-05-10 03:08:03.806112",
"dependencies": []
},
"created_on": "2023-05-10 03:08:03.806112",
"inserted_on": "2023-05-10 07:21:19.810737",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0446507781744,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650778174401e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360000000126025,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490441913e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_131642768288_002-1683667936-tr",
"path": "tr/TE_156715955670_007-and-MO_131642768288_002-1683667936-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_131642768288_002-1683667936-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"short-id": "MO_131642768288_002",
"kimid-prefix": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"kimid-typecode": "mo",
"kimid-number": "131642768288",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"type": "mo",
"kimnum": "131642768288",
"version": 2,
"shortcode": "MO_131642768288",
"kimcode": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"path": "mo/MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"approved": true,
"_id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "LAMMPS MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v000",
"developer": [
"73bd50ae-2880-4a35-bd0b-56d74bde2f63",
"2e0fb2b4-902c-4cd4-aa27-19c7ea5a32a9",
"b54ef647-be5b-4f6f-806e-98aee951fd84",
"ebb913fa-e99f-4b88-8605-f88d01ef60cc",
"d476b551-d835-49cc-ad6e-8049d140907b",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"293eb838-c0e0-443d-bb0d-d07f7ca8cbde",
"30eea266-06ff-4878-b6e8-f2f58c2130af",
"caa341a7-ed83-465a-b086-e315dffa4ec8"
],
"doi": "10.25950/845958e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "e Silva, Andr{\\'e} Costa and {\\AA}gren, John and Clavaguera-Mora, Maria Teresa and Djurovic, D and Gomez-Acebo, Tomas and Lee, Byeong-Joo and Liu, Zi-Kui and Miodownik, Peter and Seifert, Hans Juergen",
"doi": "10.1016/j.calphad.2006.02.006",
"journal": "Calphad",
"number": "1",
"pages": "53--74",
"publisher": "Elsevier",
"recordkey": "MO_131642768288_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Applications of computational thermodynamics\u2014the extension from phase equilibrium to phase transformations and other properties",
"volume": "31",
"year": "2007"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v002",
"created_on": "2023-05-09 18:54:43.627924"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_131642768288_002-1683667936-tr",
"created_on": "2023-05-10 03:49:47.491773",
"dependencies": []
},
"created_on": "2023-05-10 03:49:47.491773",
"inserted_on": "2023-05-10 08:58:08.961035",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2269166633486748,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916663348675e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2416677589526093,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724338585014e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_131642768288_002-1683667957-tr",
"path": "tr/TE_201065028814_007-and-MO_131642768288_002-1683667957-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_131642768288_002-1683667957-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"short-id": "MO_131642768288_002",
"kimid-prefix": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"kimid-typecode": "mo",
"kimid-number": "131642768288",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"type": "mo",
"kimnum": "131642768288",
"version": 2,
"shortcode": "MO_131642768288",
"kimcode": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"path": "mo/MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"approved": true,
"_id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "LAMMPS MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v000",
"developer": [
"73bd50ae-2880-4a35-bd0b-56d74bde2f63",
"2e0fb2b4-902c-4cd4-aa27-19c7ea5a32a9",
"b54ef647-be5b-4f6f-806e-98aee951fd84",
"ebb913fa-e99f-4b88-8605-f88d01ef60cc",
"d476b551-d835-49cc-ad6e-8049d140907b",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"293eb838-c0e0-443d-bb0d-d07f7ca8cbde",
"30eea266-06ff-4878-b6e8-f2f58c2130af",
"caa341a7-ed83-465a-b086-e315dffa4ec8"
],
"doi": "10.25950/845958e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "e Silva, Andr{\\'e} Costa and {\\AA}gren, John and Clavaguera-Mora, Maria Teresa and Djurovic, D and Gomez-Acebo, Tomas and Lee, Byeong-Joo and Liu, Zi-Kui and Miodownik, Peter and Seifert, Hans Juergen",
"doi": "10.1016/j.calphad.2006.02.006",
"journal": "Calphad",
"number": "1",
"pages": "53--74",
"publisher": "Elsevier",
"recordkey": "MO_131642768288_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Applications of computational thermodynamics\u2014the extension from phase equilibrium to phase transformations and other properties",
"volume": "31",
"year": "2007"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v002",
"created_on": "2023-05-09 18:54:43.627924"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_131642768288_002-1683667957-tr",
"created_on": "2023-05-10 03:51:45.256459",
"dependencies": []
},
"created_on": "2023-05-10 03:51:45.256459",
"inserted_on": "2023-05-10 09:04:38.734539",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916655898094,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916655898094e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.241667768415512,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724353746256e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_099716416216_002-1683668154-tr",
"path": "tr/TE_201065028814_007-and-MO_099716416216_002-1683668154-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_099716416216_002-1683668154-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"short-id": "MO_099716416216_002",
"kimid-prefix": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"kimid-typecode": "mo",
"kimid-number": "099716416216",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DongKimKo_2012_CoAl",
"type": "mo",
"kimnum": "099716416216",
"version": 2,
"shortcode": "MO_099716416216",
"kimcode": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"path": "mo/MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"approved": true,
"_id": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "110ed980-fee3-438f-be70-54d48c808843",
"description": "Interatomic potentials for pure Co and the Co\u2013Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (\u03b3) and Co3Al (\u03b3\u2032) phases.",
"developer": [
"4767443a-a29a-402d-8fba-896b5c07c1d7",
"5a167265-87e3-44e4-870e-759fac0c70d7",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"fc801754-b240-48f9-b36e-011e7a8d25d3",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5b46e82b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "110ed980-fee3-438f-be70-54d48c808843",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dong, Wei-Ping and Kim, Hyun-Kyu and Ko, Won-Seok and Lee, Byeong-Moon and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2012.04.001",
"journal": "Calphad",
"pages": "7--16",
"publisher": "Elsevier",
"recordkey": "MO_099716416216_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {C}o and {C}o--{A}l system",
"volume": "38",
"year": "2012"
}
],
"species": [
"Co",
"Al"
],
"title": "MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002",
"created_on": "2023-05-09 18:54:46.359933"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_099716416216_002-1683668154-tr",
"created_on": "2023-05-10 03:51:47.064470",
"dependencies": []
},
"created_on": "2023-05-10 03:51:47.064470",
"inserted_on": "2023-05-10 09:04:56.396695",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297796875238419,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297796875238419e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.41449234086014,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.86844321149808e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_131642768288_002-1683667945-tr",
"path": "tr/TE_586085652256_007-and-MO_131642768288_002-1683667945-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_131642768288_002-1683667945-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"short-id": "MO_131642768288_002",
"kimid-prefix": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"kimid-typecode": "mo",
"kimid-number": "131642768288",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi",
"type": "mo",
"kimnum": "131642768288",
"version": 2,
"shortcode": "MO_131642768288",
"kimcode": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"path": "mo/MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"approved": true,
"_id": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "LAMMPS MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v000",
"developer": [
"73bd50ae-2880-4a35-bd0b-56d74bde2f63",
"2e0fb2b4-902c-4cd4-aa27-19c7ea5a32a9",
"b54ef647-be5b-4f6f-806e-98aee951fd84",
"ebb913fa-e99f-4b88-8605-f88d01ef60cc",
"d476b551-d835-49cc-ad6e-8049d140907b",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"293eb838-c0e0-443d-bb0d-d07f7ca8cbde",
"30eea266-06ff-4878-b6e8-f2f58c2130af",
"caa341a7-ed83-465a-b086-e315dffa4ec8"
],
"doi": "10.25950/845958e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "e Silva, Andr{\\'e} Costa and {\\AA}gren, John and Clavaguera-Mora, Maria Teresa and Djurovic, D and Gomez-Acebo, Tomas and Lee, Byeong-Joo and Liu, Zi-Kui and Miodownik, Peter and Seifert, Hans Juergen",
"doi": "10.1016/j.calphad.2006.02.006",
"journal": "Calphad",
"number": "1",
"pages": "53--74",
"publisher": "Elsevier",
"recordkey": "MO_131642768288_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Applications of computational thermodynamics\u2014the extension from phase equilibrium to phase transformations and other properties",
"volume": "31",
"year": "2007"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v002",
"created_on": "2023-05-09 18:54:43.627924"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_131642768288_002-1683667945-tr",
"created_on": "2023-05-10 03:51:50.872493",
"dependencies": []
},
"created_on": "2023-05-10 03:51:50.872493",
"inserted_on": "2023-05-10 09:05:31.635515",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6013699620962143,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369962096214e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.233237501278835,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217576721494e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_618133763375_002-1683673489-tr",
"path": "tr/TE_272202056996_007-and-MO_618133763375_002-1683673489-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_618133763375_002-1683673489-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"short-id": "MO_618133763375_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"kimid-typecode": "mo",
"kimid-number": "618133763375",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"type": "mo",
"kimnum": "618133763375",
"version": 2,
"shortcode": "MO_618133763375",
"kimcode": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "An interatomic potential for the Ti\u2013Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti\u2013Al alloys in good agreements with experimental or first-principles data.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/522a8fbb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2016.03.038",
"journal": "Computational materials science",
"pages": "1--8",
"publisher": "Elsevier",
"recordkey": "MO_618133763375_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {T}i--{A}l binary system",
"volume": "119",
"year": "2016"
}
],
"species": [
"Al",
"Ti"
],
"title": "MEAM Potential for the Al-Ti system developed by Kim et al. (2016) v002",
"created_on": "2023-05-09 18:56:02.644177"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_618133763375_002-1683673489-tr",
"created_on": "2023-05-10 03:54:11.109316",
"dependencies": []
},
"created_on": "2023-05-10 03:54:11.109316",
"inserted_on": "2023-05-10 09:16:46.514721",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297796875238419,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297796875238419e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.41449234086014,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.86844321149808e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_618133763375_002-1683673486-tr",
"path": "tr/TE_586085652256_007-and-MO_618133763375_002-1683673486-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_618133763375_002-1683673486-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"short-id": "MO_618133763375_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"kimid-typecode": "mo",
"kimid-number": "618133763375",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"type": "mo",
"kimnum": "618133763375",
"version": 2,
"shortcode": "MO_618133763375",
"kimcode": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "An interatomic potential for the Ti\u2013Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti\u2013Al alloys in good agreements with experimental or first-principles data.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/522a8fbb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2016.03.038",
"journal": "Computational materials science",
"pages": "1--8",
"publisher": "Elsevier",
"recordkey": "MO_618133763375_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {T}i--{A}l binary system",
"volume": "119",
"year": "2016"
}
],
"species": [
"Al",
"Ti"
],
"title": "MEAM Potential for the Al-Ti system developed by Kim et al. (2016) v002",
"created_on": "2023-05-09 18:56:02.644177"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_618133763375_002-1683673486-tr",
"created_on": "2023-05-10 03:54:15.321341",
"dependencies": []
},
"created_on": "2023-05-10 03:54:15.321341",
"inserted_on": "2023-05-10 09:17:29.314890",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0446507781744,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650778174401e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360000000126025,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490441913e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_618133763375_002-1683673480-tr",
"path": "tr/TE_156715955670_007-and-MO_618133763375_002-1683673480-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_618133763375_002-1683673480-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"short-id": "MO_618133763375_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"kimid-typecode": "mo",
"kimid-number": "618133763375",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"type": "mo",
"kimnum": "618133763375",
"version": 2,
"shortcode": "MO_618133763375",
"kimcode": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "An interatomic potential for the Ti\u2013Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti\u2013Al alloys in good agreements with experimental or first-principles data.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/522a8fbb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2016.03.038",
"journal": "Computational materials science",
"pages": "1--8",
"publisher": "Elsevier",
"recordkey": "MO_618133763375_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {T}i--{A}l binary system",
"volume": "119",
"year": "2016"
}
],
"species": [
"Al",
"Ti"
],
"title": "MEAM Potential for the Al-Ti system developed by Kim et al. (2016) v002",
"created_on": "2023-05-09 18:56:02.644177"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_618133763375_002-1683673480-tr",
"created_on": "2023-05-10 03:54:18.281359",
"dependencies": []
},
"created_on": "2023-05-10 03:54:18.281359",
"inserted_on": "2023-05-10 09:18:00.114321",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916640996933,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916640996933e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.241667768271061,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.19372435351482e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_876687166519_002-1683673283-tr",
"path": "tr/TE_201065028814_007-and-MO_876687166519_002-1683673283-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_876687166519_002-1683673283-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"short-id": "MO_876687166519_002",
"kimid-prefix": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "876687166519",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"type": "mo",
"kimnum": "876687166519",
"version": 2,
"shortcode": "MO_876687166519",
"kimcode": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"path": "mo/MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni\u2013Co binary and Ni\u2013Al\u2013Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. In the original paper (Kim et al Modelling and Simulation in Materials Science and Engineering, 23(5), 2015), the results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/bf52f2c4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1088/0965-0393/23/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"publisher": "IOP Publishing",
"recordkey": "MO_876687166519_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for the {N}i--{C}o binary and the {N}i--{A}l--{C}o ternary systems",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "MEAM Potential for the Ni-Al-Co system developed by Kim, Jung, and Lee, (2015) v002",
"created_on": "2023-05-09 18:55:59.916168"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_876687166519_002-1683673283-tr",
"created_on": "2023-05-10 03:55:18.693715",
"dependencies": []
},
"created_on": "2023-05-10 03:55:18.693715",
"inserted_on": "2023-05-10 09:21:28.353288",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916655898094,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916655898094e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2416677587588514,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.19372433827458e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_478967255435_002-1683673699-tr",
"path": "tr/TE_201065028814_007-and-MO_478967255435_002-1683673699-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_478967255435_002-1683673699-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"short-id": "MO_478967255435_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"kimid-typecode": "mo",
"kimid-number": "478967255435",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"type": "mo",
"kimnum": "478967255435",
"version": 2,
"shortcode": "MO_478967255435",
"kimcode": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni-Al-Ti system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in \u03b3\u2032, \u03b3-\u03b3\u2032 phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/6bc8efba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2017.08.002",
"journal": "Computational Materials Science",
"pages": "225--233",
"publisher": "Elsevier",
"recordkey": "MO_478967255435_002a",
"recordtype": "article",
"title": "Development and application of {N}i-{T}i and {N}i-{A}l-{T}i 2{NN}-{MEAM} interatomic potentials for {N}i-base superalloys",
"volume": "139",
"year": "2017"
}
],
"species": [
"Ni",
"Al",
"Ti"
],
"title": "MEAM Potential for the Ni-Al-Ti system developed by Kim et al. (2017) v002",
"created_on": "2023-05-09 18:56:05.360187"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_478967255435_002-1683673699-tr",
"created_on": "2023-05-10 03:57:12.870392",
"dependencies": []
},
"created_on": "2023-05-10 03:57:12.870392",
"inserted_on": "2023-05-10 09:30:35.075152",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650822877884,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650822877884e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999999999435,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490239909e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_478967255435_002-1683673669-tr",
"path": "tr/TE_156715955670_007-and-MO_478967255435_002-1683673669-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_478967255435_002-1683673669-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"short-id": "MO_478967255435_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"kimid-typecode": "mo",
"kimid-number": "478967255435",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"type": "mo",
"kimnum": "478967255435",
"version": 2,
"shortcode": "MO_478967255435",
"kimcode": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni-Al-Ti system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in \u03b3\u2032, \u03b3-\u03b3\u2032 phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/6bc8efba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2017.08.002",
"journal": "Computational Materials Science",
"pages": "225--233",
"publisher": "Elsevier",
"recordkey": "MO_478967255435_002a",
"recordtype": "article",
"title": "Development and application of {N}i-{T}i and {N}i-{A}l-{T}i 2{NN}-{MEAM} interatomic potentials for {N}i-base superalloys",
"volume": "139",
"year": "2017"
}
],
"species": [
"Ni",
"Al",
"Ti"
],
"title": "MEAM Potential for the Ni-Al-Ti system developed by Kim et al. (2017) v002",
"created_on": "2023-05-09 18:56:05.360187"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_478967255435_002-1683673669-tr",
"created_on": "2023-05-10 03:57:19.242429",
"dependencies": []
},
"created_on": "2023-05-10 03:57:19.242429",
"inserted_on": "2023-05-10 09:31:34.672983",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650763273239,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650763273239e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360000000060122,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490336325e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_876687166519_002-1683673255-tr",
"path": "tr/TE_156715955670_007-and-MO_876687166519_002-1683673255-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_876687166519_002-1683673255-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"short-id": "MO_876687166519_002",
"kimid-prefix": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "876687166519",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"type": "mo",
"kimnum": "876687166519",
"version": 2,
"shortcode": "MO_876687166519",
"kimcode": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"path": "mo/MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni\u2013Co binary and Ni\u2013Al\u2013Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. In the original paper (Kim et al Modelling and Simulation in Materials Science and Engineering, 23(5), 2015), the results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/bf52f2c4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1088/0965-0393/23/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"publisher": "IOP Publishing",
"recordkey": "MO_876687166519_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for the {N}i--{C}o binary and the {N}i--{A}l--{C}o ternary systems",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "MEAM Potential for the Ni-Al-Co system developed by Kim, Jung, and Lee, (2015) v002",
"created_on": "2023-05-09 18:55:59.916168"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_876687166519_002-1683673255-tr",
"created_on": "2023-05-10 04:01:44.491599",
"dependencies": []
},
"created_on": "2023-05-10 04:01:44.491599",
"inserted_on": "2023-05-10 09:46:01.915501",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.298705369234085,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.298705369234086e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4145081867686575,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868468599442451e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_876687166519_002-1683673266-tr",
"path": "tr/TE_586085652256_007-and-MO_876687166519_002-1683673266-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_876687166519_002-1683673266-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"short-id": "MO_876687166519_002",
"kimid-prefix": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "876687166519",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"type": "mo",
"kimnum": "876687166519",
"version": 2,
"shortcode": "MO_876687166519",
"kimcode": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"path": "mo/MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni\u2013Co binary and Ni\u2013Al\u2013Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. In the original paper (Kim et al Modelling and Simulation in Materials Science and Engineering, 23(5), 2015), the results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/bf52f2c4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1088/0965-0393/23/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"publisher": "IOP Publishing",
"recordkey": "MO_876687166519_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for the {N}i--{C}o binary and the {N}i--{A}l--{C}o ternary systems",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "MEAM Potential for the Ni-Al-Co system developed by Kim, Jung, and Lee, (2015) v002",
"created_on": "2023-05-09 18:55:59.916168"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_876687166519_002-1683673266-tr",
"created_on": "2023-05-10 04:01:46.483605",
"dependencies": []
},
"created_on": "2023-05-10 04:01:46.483605",
"inserted_on": "2023-05-10 09:46:21.765895",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.601115271449089,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601115271449089e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2345668049142002,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.182347355945567e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_876687166519_002-1683673273-tr",
"path": "tr/TE_272202056996_007-and-MO_876687166519_002-1683673273-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_876687166519_002-1683673273-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"short-id": "MO_876687166519_002",
"kimid-prefix": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "876687166519",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo",
"type": "mo",
"kimnum": "876687166519",
"version": 2,
"shortcode": "MO_876687166519",
"kimcode": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"path": "mo/MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni\u2013Co binary and Ni\u2013Al\u2013Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. In the original paper (Kim et al Modelling and Simulation in Materials Science and Engineering, 23(5), 2015), the results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/bf52f2c4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1088/0965-0393/23/5/055004",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "5",
"pages": "055004",
"publisher": "IOP Publishing",
"recordkey": "MO_876687166519_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for the {N}i--{C}o binary and the {N}i--{A}l--{C}o ternary systems",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "MEAM Potential for the Ni-Al-Co system developed by Kim, Jung, and Lee, (2015) v002",
"created_on": "2023-05-09 18:55:59.916168"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_876687166519_002-1683673273-tr",
"created_on": "2023-05-10 04:01:47.143607",
"dependencies": []
},
"created_on": "2023-05-10 04:01:47.143607",
"inserted_on": "2023-05-10 09:46:29.877566",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6013699769973755,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369976997376e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.233237500787432,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217575934179e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_478967255435_002-1683673685-tr",
"path": "tr/TE_272202056996_007-and-MO_478967255435_002-1683673685-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_478967255435_002-1683673685-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"short-id": "MO_478967255435_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"kimid-typecode": "mo",
"kimid-number": "478967255435",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"type": "mo",
"kimnum": "478967255435",
"version": 2,
"shortcode": "MO_478967255435",
"kimcode": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni-Al-Ti system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in \u03b3\u2032, \u03b3-\u03b3\u2032 phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/6bc8efba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2017.08.002",
"journal": "Computational Materials Science",
"pages": "225--233",
"publisher": "Elsevier",
"recordkey": "MO_478967255435_002a",
"recordtype": "article",
"title": "Development and application of {N}i-{T}i and {N}i-{A}l-{T}i 2{NN}-{MEAM} interatomic potentials for {N}i-base superalloys",
"volume": "139",
"year": "2017"
}
],
"species": [
"Ni",
"Al",
"Ti"
],
"title": "MEAM Potential for the Ni-Al-Ti system developed by Kim et al. (2017) v002",
"created_on": "2023-05-09 18:56:05.360187"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_478967255435_002-1683673685-tr",
"created_on": "2023-05-10 04:03:47.071989",
"dependencies": []
},
"created_on": "2023-05-10 04:03:47.071989",
"inserted_on": "2023-05-10 09:53:57.039909",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297796964645386,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297796964645386e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.414492340783554,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868443211375375e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_478967255435_002-1683673680-tr",
"path": "tr/TE_586085652256_007-and-MO_478967255435_002-1683673680-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_478967255435_002-1683673680-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"short-id": "MO_478967255435_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"kimid-typecode": "mo",
"kimid-number": "478967255435",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi",
"type": "mo",
"kimnum": "478967255435",
"version": 2,
"shortcode": "MO_478967255435",
"kimcode": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "Interatomic potentials for the Ni-Al-Ti system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in \u03b3\u2032, \u03b3-\u03b3\u2032 phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/6bc8efba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2017.08.002",
"journal": "Computational Materials Science",
"pages": "225--233",
"publisher": "Elsevier",
"recordkey": "MO_478967255435_002a",
"recordtype": "article",
"title": "Development and application of {N}i-{T}i and {N}i-{A}l-{T}i 2{NN}-{MEAM} interatomic potentials for {N}i-base superalloys",
"volume": "139",
"year": "2017"
}
],
"species": [
"Ni",
"Al",
"Ti"
],
"title": "MEAM Potential for the Ni-Al-Ti system developed by Kim et al. (2017) v002",
"created_on": "2023-05-09 18:56:05.360187"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_478967255435_002-1683673680-tr",
"created_on": "2023-05-10 04:03:52.704008",
"dependencies": []
},
"created_on": "2023-05-10 04:03:52.704008",
"inserted_on": "2023-05-10 09:54:50.415501",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650822877884,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650822877884e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999999999435,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490239909e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_058537087384_002-1683673900-tr",
"path": "tr/TE_156715955670_007-and-MO_058537087384_002-1683673900-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_058537087384_002-1683673900-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"short-id": "MO_058537087384_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "058537087384",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"type": "mo",
"kimnum": "058537087384",
"version": 2,
"shortcode": "MO_058537087384",
"kimcode": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"path": "mo/MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"description": "Interatomic potential for the Mg\u2013Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations.",
"developer": [
"b49d8c1b-f150-4c82-b751-f0a131e694f7",
"e98951b2-c868-4cf8-816e-01aa2eeb14ad",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/525e9efc",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Min and Kim, Nack J and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2009.07.004",
"journal": "Calphad",
"number": "4",
"pages": "650--657",
"publisher": "Elsevier",
"recordkey": "MO_058537087384_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {M}g and {M}g--{A}l systems",
"volume": "33",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "MEAM Potential for the Al-Mg system developed by Kim, Kim, and Lee (2009) v002",
"created_on": "2023-05-09 18:56:08.104196"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_058537087384_002-1683673900-tr",
"created_on": "2023-05-10 04:05:26.256351",
"dependencies": []
},
"created_on": "2023-05-10 04:05:26.256351",
"inserted_on": "2023-05-10 09:57:50.733379",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297796964645386,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297796964645386e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.414492340783554,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868443211375375e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_058537087384_002-1683673908-tr",
"path": "tr/TE_586085652256_007-and-MO_058537087384_002-1683673908-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_058537087384_002-1683673908-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"short-id": "MO_058537087384_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "058537087384",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"type": "mo",
"kimnum": "058537087384",
"version": 2,
"shortcode": "MO_058537087384",
"kimcode": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"path": "mo/MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"description": "Interatomic potential for the Mg\u2013Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations.",
"developer": [
"b49d8c1b-f150-4c82-b751-f0a131e694f7",
"e98951b2-c868-4cf8-816e-01aa2eeb14ad",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/525e9efc",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Min and Kim, Nack J and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2009.07.004",
"journal": "Calphad",
"number": "4",
"pages": "650--657",
"publisher": "Elsevier",
"recordkey": "MO_058537087384_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {M}g and {M}g--{A}l systems",
"volume": "33",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "MEAM Potential for the Al-Mg system developed by Kim, Kim, and Lee (2009) v002",
"created_on": "2023-05-09 18:56:08.104196"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_058537087384_002-1683673908-tr",
"created_on": "2023-05-10 04:05:31.312370",
"dependencies": []
},
"created_on": "2023-05-10 04:05:31.312370",
"inserted_on": "2023-05-10 09:58:41.189150",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916655898094,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916655898094e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2416677587588514,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.19372433827458e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_058537087384_002-1683673920-tr",
"path": "tr/TE_201065028814_007-and-MO_058537087384_002-1683673920-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_058537087384_002-1683673920-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"short-id": "MO_058537087384_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "058537087384",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"type": "mo",
"kimnum": "058537087384",
"version": 2,
"shortcode": "MO_058537087384",
"kimcode": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"path": "mo/MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"description": "Interatomic potential for the Mg\u2013Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations.",
"developer": [
"b49d8c1b-f150-4c82-b751-f0a131e694f7",
"e98951b2-c868-4cf8-816e-01aa2eeb14ad",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/525e9efc",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Min and Kim, Nack J and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2009.07.004",
"journal": "Calphad",
"number": "4",
"pages": "650--657",
"publisher": "Elsevier",
"recordkey": "MO_058537087384_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {M}g and {M}g--{A}l systems",
"volume": "33",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "MEAM Potential for the Al-Mg system developed by Kim, Kim, and Lee (2009) v002",
"created_on": "2023-05-09 18:56:08.104196"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_058537087384_002-1683673920-tr",
"created_on": "2023-05-10 04:05:31.972373",
"dependencies": []
},
"created_on": "2023-05-10 04:05:31.972373",
"inserted_on": "2023-05-10 09:58:47.451459",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6013699769973755,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369976997376e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.233237500787432,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217575934179e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_058537087384_002-1683673915-tr",
"path": "tr/TE_272202056996_007-and-MO_058537087384_002-1683673915-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_058537087384_002-1683673915-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"short-id": "MO_058537087384_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "058537087384",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimLee_2009_AlMg",
"type": "mo",
"kimnum": "058537087384",
"version": 2,
"shortcode": "MO_058537087384",
"kimcode": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"path": "mo/MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"description": "Interatomic potential for the Mg\u2013Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations.",
"developer": [
"b49d8c1b-f150-4c82-b751-f0a131e694f7",
"e98951b2-c868-4cf8-816e-01aa2eeb14ad",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/525e9efc",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86641537-5b2e-45c0-b325-361cf2bd5768",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Min and Kim, Nack J and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2009.07.004",
"journal": "Calphad",
"number": "4",
"pages": "650--657",
"publisher": "Elsevier",
"recordkey": "MO_058537087384_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of pure {M}g and {M}g--{A}l systems",
"volume": "33",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "MEAM Potential for the Al-Mg system developed by Kim, Kim, and Lee (2009) v002",
"created_on": "2023-05-09 18:56:08.104196"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_058537087384_002-1683673915-tr",
"created_on": "2023-05-10 04:08:18.869058",
"dependencies": []
},
"created_on": "2023-05-10 04:08:18.869058",
"inserted_on": "2023-05-10 10:08:37.017610",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650763273239,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650763273239e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360000000060122,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490336325e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_616482358807_002-1683670547-tr",
"path": "tr/TE_156715955670_007-and-MO_616482358807_002-1683670547-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_616482358807_002-1683670547-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"short-id": "MO_616482358807_002",
"kimid-prefix": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"kimid-typecode": "mo",
"kimid-number": "616482358807",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"type": "mo",
"kimnum": "616482358807",
"version": 2,
"shortcode": "MO_616482358807",
"kimcode": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"path": "mo/MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"approved": true,
"_id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"description": "Pd-Al binary system based on the second nearest-neighbor modified embedded-atom method formalism reproduces various fundamental properties of the alloys (the structural, elastic and thermodynamic properties of compound and solution phases, and order-disorder transition temperature) in reasonable agreements with experimental data, first-principles calculations and CALPHAD assessments.",
"developer": [
"913d5f18-3550-427a-bd8f-e7c7cd8f2b0d",
"4e031329-00b4-45a1-b841-80ebb013bdd6",
"b10ee8ac-f22f-440e-b7c3-e1a915b8f79e",
"1697802d-864a-439a-9ccd-bcc3bcea7d90",
"64d6f5e1-0b18-46ad-8665-84c5db69496f"
],
"doi": "10.25950/ca88ee24",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jeong, Ga-Un and Park, Chang Seo and Do, Hyeon-Seok and Park, Seul-Mi and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2018.06.006",
"journal": "Calphad",
"pages": "172--186",
"publisher": "Elsevier",
"recordkey": "MO_616482358807_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}d-{M} ({M}= {A}l, {C}o, {C}u, {F}e, {M}o, {N}i, {T}i) binary systems",
"volume": "62",
"year": "2018"
}
],
"species": [
"Pd",
"Al"
],
"title": "MEAM Potential for the Pd-Al system developed by Jeong et al. (2018) v002",
"created_on": "2023-05-09 18:55:21.804043"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_616482358807_002-1683670547-tr",
"created_on": "2023-05-10 04:13:20.398459",
"dependencies": []
},
"created_on": "2023-05-10 04:13:20.398459",
"inserted_on": "2023-05-10 10:29:27.747436",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.601115271449089,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601115271449089e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2345668049142002,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.182347355945567e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_616482358807_002-1683670560-tr",
"path": "tr/TE_272202056996_007-and-MO_616482358807_002-1683670560-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_616482358807_002-1683670560-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"short-id": "MO_616482358807_002",
"kimid-prefix": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"kimid-typecode": "mo",
"kimid-number": "616482358807",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"type": "mo",
"kimnum": "616482358807",
"version": 2,
"shortcode": "MO_616482358807",
"kimcode": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"path": "mo/MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"approved": true,
"_id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"description": "Pd-Al binary system based on the second nearest-neighbor modified embedded-atom method formalism reproduces various fundamental properties of the alloys (the structural, elastic and thermodynamic properties of compound and solution phases, and order-disorder transition temperature) in reasonable agreements with experimental data, first-principles calculations and CALPHAD assessments.",
"developer": [
"913d5f18-3550-427a-bd8f-e7c7cd8f2b0d",
"4e031329-00b4-45a1-b841-80ebb013bdd6",
"b10ee8ac-f22f-440e-b7c3-e1a915b8f79e",
"1697802d-864a-439a-9ccd-bcc3bcea7d90",
"64d6f5e1-0b18-46ad-8665-84c5db69496f"
],
"doi": "10.25950/ca88ee24",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jeong, Ga-Un and Park, Chang Seo and Do, Hyeon-Seok and Park, Seul-Mi and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2018.06.006",
"journal": "Calphad",
"pages": "172--186",
"publisher": "Elsevier",
"recordkey": "MO_616482358807_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}d-{M} ({M}= {A}l, {C}o, {C}u, {F}e, {M}o, {N}i, {T}i) binary systems",
"volume": "62",
"year": "2018"
}
],
"species": [
"Pd",
"Al"
],
"title": "MEAM Potential for the Pd-Al system developed by Jeong et al. (2018) v002",
"created_on": "2023-05-09 18:55:21.804043"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_616482358807_002-1683670560-tr",
"created_on": "2023-05-10 04:13:23.930477",
"dependencies": []
},
"created_on": "2023-05-10 04:13:23.930477",
"inserted_on": "2023-05-10 10:30:08.573486",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916640996933,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916640996933e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.241667768271061,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.19372435351482e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_616482358807_002-1683670567-tr",
"path": "tr/TE_201065028814_007-and-MO_616482358807_002-1683670567-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_616482358807_002-1683670567-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"short-id": "MO_616482358807_002",
"kimid-prefix": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"kimid-typecode": "mo",
"kimid-number": "616482358807",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"type": "mo",
"kimnum": "616482358807",
"version": 2,
"shortcode": "MO_616482358807",
"kimcode": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"path": "mo/MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"approved": true,
"_id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"description": "Pd-Al binary system based on the second nearest-neighbor modified embedded-atom method formalism reproduces various fundamental properties of the alloys (the structural, elastic and thermodynamic properties of compound and solution phases, and order-disorder transition temperature) in reasonable agreements with experimental data, first-principles calculations and CALPHAD assessments.",
"developer": [
"913d5f18-3550-427a-bd8f-e7c7cd8f2b0d",
"4e031329-00b4-45a1-b841-80ebb013bdd6",
"b10ee8ac-f22f-440e-b7c3-e1a915b8f79e",
"1697802d-864a-439a-9ccd-bcc3bcea7d90",
"64d6f5e1-0b18-46ad-8665-84c5db69496f"
],
"doi": "10.25950/ca88ee24",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jeong, Ga-Un and Park, Chang Seo and Do, Hyeon-Seok and Park, Seul-Mi and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2018.06.006",
"journal": "Calphad",
"pages": "172--186",
"publisher": "Elsevier",
"recordkey": "MO_616482358807_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}d-{M} ({M}= {A}l, {C}o, {C}u, {F}e, {M}o, {N}i, {T}i) binary systems",
"volume": "62",
"year": "2018"
}
],
"species": [
"Pd",
"Al"
],
"title": "MEAM Potential for the Pd-Al system developed by Jeong et al. (2018) v002",
"created_on": "2023-05-09 18:55:21.804043"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_616482358807_002-1683670567-tr",
"created_on": "2023-05-10 04:13:24.566480",
"dependencies": []
},
"created_on": "2023-05-10 04:13:24.566480",
"inserted_on": "2023-05-10 10:30:14.656198",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.298705369234085,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.298705369234086e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4145081867686575,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868468599442451e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_616482358807_002-1683670555-tr",
"path": "tr/TE_586085652256_007-and-MO_616482358807_002-1683670555-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_616482358807_002-1683670555-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"short-id": "MO_616482358807_002",
"kimid-prefix": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"kimid-typecode": "mo",
"kimid-number": "616482358807",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JeongParkDo_2018_PdAl",
"type": "mo",
"kimnum": "616482358807",
"version": 2,
"shortcode": "MO_616482358807",
"kimcode": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"path": "mo/MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"approved": true,
"_id": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"description": "Pd-Al binary system based on the second nearest-neighbor modified embedded-atom method formalism reproduces various fundamental properties of the alloys (the structural, elastic and thermodynamic properties of compound and solution phases, and order-disorder transition temperature) in reasonable agreements with experimental data, first-principles calculations and CALPHAD assessments.",
"developer": [
"913d5f18-3550-427a-bd8f-e7c7cd8f2b0d",
"4e031329-00b4-45a1-b841-80ebb013bdd6",
"b10ee8ac-f22f-440e-b7c3-e1a915b8f79e",
"1697802d-864a-439a-9ccd-bcc3bcea7d90",
"64d6f5e1-0b18-46ad-8665-84c5db69496f"
],
"doi": "10.25950/ca88ee24",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "86b0e253-c8c2-453c-94f7-93a142317aa0",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jeong, Ga-Un and Park, Chang Seo and Do, Hyeon-Seok and Park, Seul-Mi and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2018.06.006",
"journal": "Calphad",
"pages": "172--186",
"publisher": "Elsevier",
"recordkey": "MO_616482358807_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}d-{M} ({M}= {A}l, {C}o, {C}u, {F}e, {M}o, {N}i, {T}i) binary systems",
"volume": "62",
"year": "2018"
}
],
"species": [
"Pd",
"Al"
],
"title": "MEAM Potential for the Pd-Al system developed by Jeong et al. (2018) v002",
"created_on": "2023-05-09 18:55:21.804043"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_616482358807_002-1683670555-tr",
"created_on": "2023-05-10 04:13:26.526489",
"dependencies": []
},
"created_on": "2023-05-10 04:13:26.526489",
"inserted_on": "2023-05-10 10:30:32.341875",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6013699769973755,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369976997376e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2332375008803513,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217576083053e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_793141037706_002-1683675347-tr",
"path": "tr/TE_272202056996_007-and-MO_793141037706_002-1683675347-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_793141037706_002-1683675347-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"short-id": "MO_793141037706_002",
"kimid-prefix": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"kimid-typecode": "mo",
"kimid-number": "793141037706",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"type": "mo",
"kimnum": "793141037706",
"version": 2,
"shortcode": "MO_793141037706",
"kimcode": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"path": "mo/MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"description": "Interatomic potentials for Pt-Al binary system has been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations.",
"developer": [
"86b0e253-c8c2-453c-94f7-93a142317aa0",
"f2115067-5058-4475-9520-c0aa04c4a6df",
"2bad9293-d404-4c54-b5d2-5318911b976b",
"b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/2dbac54f",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Jin-Soo and Seol, Donghyuk and Ji, Joonho and Jang, Hyo-Sun and Kim, Yongmin and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2017.09.005",
"journal": "Calphad",
"pages": "131--141",
"publisher": "Elsevier",
"recordkey": "MO_793141037706_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}t-{M} ({M}= {A}l, {C}o, {C}u, {M}o, {N}i, {T}i, {V}) binary systems",
"volume": "59",
"year": "2017"
}
],
"species": [
"Pt",
"Al"
],
"title": "MEAM Potential for the Pt-Al system developed by Kim and Lee (2017) v002",
"created_on": "2023-05-09 18:56:30.200272"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_793141037706_002-1683675347-tr",
"created_on": "2023-05-10 04:16:22.439371",
"dependencies": []
},
"created_on": "2023-05-10 04:16:22.439371",
"inserted_on": "2023-05-10 10:35:17.879820",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2269166633486748,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916663348675e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2416677589526093,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724338585014e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_618133763375_002-1683673499-tr",
"path": "tr/TE_201065028814_007-and-MO_618133763375_002-1683673499-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_618133763375_002-1683673499-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"short-id": "MO_618133763375_002",
"kimid-prefix": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"kimid-typecode": "mo",
"kimid-number": "618133763375",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimKimJung_2016_AlTi",
"type": "mo",
"kimnum": "618133763375",
"version": 2,
"shortcode": "MO_618133763375",
"kimcode": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"path": "mo/MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"description": "An interatomic potential for the Ti\u2013Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti\u2013Al alloys in good agreements with experimental or first-principles data.",
"developer": [
"94e6c7ac-3966-4134-8b58-6627f75a1ccc",
"6f5c4a3a-35d5-4d0c-b9c1-2a2d3fbbce38",
"59cc80e4-a52a-48c1-90e0-292f4f6782fe",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/522a8fbb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "95e0e2ff-c708-4e28-830e-8655b8198fe1",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Young-Kwang and Kim, Hong-Kyu and Jung, Woo-Sang and Lee, Byeong-Joo",
"doi": "10.1016/j.commatsci.2016.03.038",
"journal": "Computational materials science",
"pages": "1--8",
"publisher": "Elsevier",
"recordkey": "MO_618133763375_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {T}i--{A}l binary system",
"volume": "119",
"year": "2016"
}
],
"species": [
"Al",
"Ti"
],
"title": "MEAM Potential for the Al-Ti system developed by Kim et al. (2016) v002",
"created_on": "2023-05-09 18:56:02.644177"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_618133763375_002-1683673499-tr",
"created_on": "2023-05-10 04:16:41.811471",
"dependencies": []
},
"created_on": "2023-05-10 04:16:41.811471",
"inserted_on": "2023-05-10 10:38:20.576057",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049999006092548,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049999006092548e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000038713524,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.38331349644259e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_093637366498_002-1683675708-tr",
"path": "tr/TE_156715955670_007-and-MO_093637366498_002-1683675708-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_093637366498_002-1683675708-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"short-id": "MO_093637366498_002",
"kimid-prefix": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"kimid-typecode": "mo",
"kimid-number": "093637366498",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"type": "mo",
"kimnum": "093637366498",
"version": 2,
"shortcode": "MO_093637366498",
"kimcode": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"path": "mo/MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"approved": true,
"_id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Doyl E Dickel (Mississippi State University) on Mar 6, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Because of its substantial c/a ratio, Zn has proven to be a problematic element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. However, as an alloying element, practical Zn potentials can be generated by relaxing the condition that hcp be the lowest energy structure. A MEAM Zn potential is developed, which gives accurate material properties for the pure state and a MEAM ternary potential for the Mg-Al\u2013Zn system, which will allow the atomistic modeling of a broad class of alloys containing Zn. Zn's effects in simple Mg\u2013Zn results for this potential verifies the accuracy for the new potential in these systems.",
"developer": [
"08f21f53-fae7-4185-8bdd-db3f2256e32a",
"05936d64-2312-402a-9873-5b6799e9f6db",
"fb4b4819-b552-478a-b934-af5a24128940",
"97739f95-69c8-46c3-aba6-6a26eb70678b"
],
"doi": "10.25950/ca972fcb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dickel, Doyl E. and Baskes, Michael I. and Aslam, Imran and Barrett, Christopher D.",
"doi": "10.1088/1361-651x/aabaad",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"month": "Apr",
"note": "",
"number": "4",
"pages": "045010",
"recordkey": "MO_093637366498_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New interatomic potential for {M}g--{A}l--{Z}n alloys with specific application to dilute {M}g-based alloys",
"volume": "26",
"year": "2018"
}
],
"species": [
"Mg",
"Al",
"Zn"
],
"title": "MEAM potential for Mg\u2013Al\u2013Zn alloys developed by Dickel et al. (2018) v002",
"created_on": "2023-05-09 18:56:35.908292"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_093637366498_002-1683675708-tr",
"created_on": "2023-05-10 04:17:34.407741",
"dependencies": []
},
"created_on": "2023-05-10 04:17:34.407741",
"inserted_on": "2023-05-10 10:44:46.252060",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650807976723,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650807976723e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000002925636,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490708739e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_793141037706_002-1683675334-tr",
"path": "tr/TE_156715955670_007-and-MO_793141037706_002-1683675334-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_793141037706_002-1683675334-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"short-id": "MO_793141037706_002",
"kimid-prefix": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"kimid-typecode": "mo",
"kimid-number": "793141037706",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"type": "mo",
"kimnum": "793141037706",
"version": 2,
"shortcode": "MO_793141037706",
"kimcode": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"path": "mo/MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"description": "Interatomic potentials for Pt-Al binary system has been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations.",
"developer": [
"86b0e253-c8c2-453c-94f7-93a142317aa0",
"f2115067-5058-4475-9520-c0aa04c4a6df",
"2bad9293-d404-4c54-b5d2-5318911b976b",
"b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/2dbac54f",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Jin-Soo and Seol, Donghyuk and Ji, Joonho and Jang, Hyo-Sun and Kim, Yongmin and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2017.09.005",
"journal": "Calphad",
"pages": "131--141",
"publisher": "Elsevier",
"recordkey": "MO_793141037706_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}t-{M} ({M}= {A}l, {C}o, {C}u, {M}o, {N}i, {T}i, {V}) binary systems",
"volume": "59",
"year": "2017"
}
],
"species": [
"Pt",
"Al"
],
"title": "MEAM Potential for the Pt-Al system developed by Kim and Lee (2017) v002",
"created_on": "2023-05-09 18:56:30.200272"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_793141037706_002-1683675334-tr",
"created_on": "2023-05-10 04:21:29.672978",
"dependencies": []
},
"created_on": "2023-05-10 04:21:29.672978",
"inserted_on": "2023-05-10 10:55:50.551439",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.298273026943207,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.298273026943207e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4092900100332466,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.860108158604893e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_793141037706_002-1683675341-tr",
"path": "tr/TE_586085652256_007-and-MO_793141037706_002-1683675341-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_793141037706_002-1683675341-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"short-id": "MO_793141037706_002",
"kimid-prefix": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"kimid-typecode": "mo",
"kimid-number": "793141037706",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"type": "mo",
"kimnum": "793141037706",
"version": 2,
"shortcode": "MO_793141037706",
"kimcode": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"path": "mo/MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"description": "Interatomic potentials for Pt-Al binary system has been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations.",
"developer": [
"86b0e253-c8c2-453c-94f7-93a142317aa0",
"f2115067-5058-4475-9520-c0aa04c4a6df",
"2bad9293-d404-4c54-b5d2-5318911b976b",
"b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/2dbac54f",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Jin-Soo and Seol, Donghyuk and Ji, Joonho and Jang, Hyo-Sun and Kim, Yongmin and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2017.09.005",
"journal": "Calphad",
"pages": "131--141",
"publisher": "Elsevier",
"recordkey": "MO_793141037706_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}t-{M} ({M}= {A}l, {C}o, {C}u, {M}o, {N}i, {T}i, {V}) binary systems",
"volume": "59",
"year": "2017"
}
],
"species": [
"Pt",
"Al"
],
"title": "MEAM Potential for the Pt-Al system developed by Kim and Lee (2017) v002",
"created_on": "2023-05-09 18:56:30.200272"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_793141037706_002-1683675341-tr",
"created_on": "2023-05-10 04:21:30.976985",
"dependencies": []
},
"created_on": "2023-05-10 04:21:30.976985",
"inserted_on": "2023-05-10 10:56:04.330554",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916655898094,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916655898094e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.241667759020887,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724338694408e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_793141037706_002-1683675357-tr",
"path": "tr/TE_201065028814_007-and-MO_793141037706_002-1683675357-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_793141037706_002-1683675357-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"short-id": "MO_793141037706_002",
"kimid-prefix": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"kimid-typecode": "mo",
"kimid-number": "793141037706",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KimSeolJi_2017_PtAl",
"type": "mo",
"kimnum": "793141037706",
"version": 2,
"shortcode": "MO_793141037706",
"kimcode": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"path": "mo/MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"approved": true,
"_id": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"description": "Interatomic potentials for Pt-Al binary system has been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations.",
"developer": [
"86b0e253-c8c2-453c-94f7-93a142317aa0",
"f2115067-5058-4475-9520-c0aa04c4a6df",
"2bad9293-d404-4c54-b5d2-5318911b976b",
"b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/2dbac54f",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f2115067-5058-4475-9520-c0aa04c4a6df",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Kim, Jin-Soo and Seol, Donghyuk and Ji, Joonho and Jang, Hyo-Sun and Kim, Yongmin and Lee, Byeong-Joo",
"doi": "10.1016/j.calphad.2017.09.005",
"journal": "Calphad",
"pages": "131--141",
"publisher": "Elsevier",
"recordkey": "MO_793141037706_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom method interatomic potentials for the {P}t-{M} ({M}= {A}l, {C}o, {C}u, {M}o, {N}i, {T}i, {V}) binary systems",
"volume": "59",
"year": "2017"
}
],
"species": [
"Pt",
"Al"
],
"title": "MEAM Potential for the Pt-Al system developed by Kim and Lee (2017) v002",
"created_on": "2023-05-09 18:56:30.200272"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_793141037706_002-1683675357-tr",
"created_on": "2023-05-10 04:21:32.284992",
"dependencies": []
},
"created_on": "2023-05-10 04:21:32.284992",
"inserted_on": "2023-05-10 10:56:17.368987",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.224542036652565,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.224542036652565e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2341044320325523,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.181606552918396e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_093637366498_002-1683675739-tr",
"path": "tr/TE_201065028814_007-and-MO_093637366498_002-1683675739-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_093637366498_002-1683675739-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"short-id": "MO_093637366498_002",
"kimid-prefix": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"kimid-typecode": "mo",
"kimid-number": "093637366498",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"type": "mo",
"kimnum": "093637366498",
"version": 2,
"shortcode": "MO_093637366498",
"kimcode": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"path": "mo/MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"approved": true,
"_id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Doyl E Dickel (Mississippi State University) on Mar 6, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Because of its substantial c/a ratio, Zn has proven to be a problematic element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. However, as an alloying element, practical Zn potentials can be generated by relaxing the condition that hcp be the lowest energy structure. A MEAM Zn potential is developed, which gives accurate material properties for the pure state and a MEAM ternary potential for the Mg-Al\u2013Zn system, which will allow the atomistic modeling of a broad class of alloys containing Zn. Zn's effects in simple Mg\u2013Zn results for this potential verifies the accuracy for the new potential in these systems.",
"developer": [
"08f21f53-fae7-4185-8bdd-db3f2256e32a",
"05936d64-2312-402a-9873-5b6799e9f6db",
"fb4b4819-b552-478a-b934-af5a24128940",
"97739f95-69c8-46c3-aba6-6a26eb70678b"
],
"doi": "10.25950/ca972fcb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dickel, Doyl E. and Baskes, Michael I. and Aslam, Imran and Barrett, Christopher D.",
"doi": "10.1088/1361-651x/aabaad",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"month": "Apr",
"note": "",
"number": "4",
"pages": "045010",
"recordkey": "MO_093637366498_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New interatomic potential for {M}g--{A}l--{Z}n alloys with specific application to dilute {M}g-based alloys",
"volume": "26",
"year": "2018"
}
],
"species": [
"Mg",
"Al",
"Zn"
],
"title": "MEAM potential for Mg\u2013Al\u2013Zn alloys developed by Dickel et al. (2018) v002",
"created_on": "2023-05-09 18:56:35.908292"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_093637366498_002-1683675739-tr",
"created_on": "2023-05-10 04:21:57.097124",
"dependencies": []
},
"created_on": "2023-05-10 04:21:57.097124",
"inserted_on": "2023-05-10 10:58:56.021628",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6156843453645706,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.61568434536457e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2098532074154438,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.14275180749098e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_093637366498_002-1683675732-tr",
"path": "tr/TE_272202056996_007-and-MO_093637366498_002-1683675732-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_093637366498_002-1683675732-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"short-id": "MO_093637366498_002",
"kimid-prefix": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"kimid-typecode": "mo",
"kimid-number": "093637366498",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"type": "mo",
"kimnum": "093637366498",
"version": 2,
"shortcode": "MO_093637366498",
"kimcode": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"path": "mo/MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"approved": true,
"_id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Doyl E Dickel (Mississippi State University) on Mar 6, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Because of its substantial c/a ratio, Zn has proven to be a problematic element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. However, as an alloying element, practical Zn potentials can be generated by relaxing the condition that hcp be the lowest energy structure. A MEAM Zn potential is developed, which gives accurate material properties for the pure state and a MEAM ternary potential for the Mg-Al\u2013Zn system, which will allow the atomistic modeling of a broad class of alloys containing Zn. Zn's effects in simple Mg\u2013Zn results for this potential verifies the accuracy for the new potential in these systems.",
"developer": [
"08f21f53-fae7-4185-8bdd-db3f2256e32a",
"05936d64-2312-402a-9873-5b6799e9f6db",
"fb4b4819-b552-478a-b934-af5a24128940",
"97739f95-69c8-46c3-aba6-6a26eb70678b"
],
"doi": "10.25950/ca972fcb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dickel, Doyl E. and Baskes, Michael I. and Aslam, Imran and Barrett, Christopher D.",
"doi": "10.1088/1361-651x/aabaad",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"month": "Apr",
"note": "",
"number": "4",
"pages": "045010",
"recordkey": "MO_093637366498_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New interatomic potential for {M}g--{A}l--{Z}n alloys with specific application to dilute {M}g-based alloys",
"volume": "26",
"year": "2018"
}
],
"species": [
"Mg",
"Al",
"Zn"
],
"title": "MEAM potential for Mg\u2013Al\u2013Zn alloys developed by Dickel et al. (2018) v002",
"created_on": "2023-05-09 18:56:35.908292"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_093637366498_002-1683675732-tr",
"created_on": "2023-05-10 04:21:58.253130",
"dependencies": []
},
"created_on": "2023-05-10 04:21:58.253130",
"inserted_on": "2023-05-10 10:59:07.534098",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.318830966949463,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.318830966949464e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4049466984848475,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.853149406327866e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_093637366498_002-1683675718-tr",
"path": "tr/TE_586085652256_007-and-MO_093637366498_002-1683675718-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_093637366498_002-1683675718-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"short-id": "MO_093637366498_002",
"kimid-prefix": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"kimid-typecode": "mo",
"kimid-number": "093637366498",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn",
"type": "mo",
"kimnum": "093637366498",
"version": 2,
"shortcode": "MO_093637366498",
"kimcode": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"path": "mo/MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"approved": true,
"_id": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Doyl E Dickel (Mississippi State University) on Mar 6, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Because of its substantial c/a ratio, Zn has proven to be a problematic element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. However, as an alloying element, practical Zn potentials can be generated by relaxing the condition that hcp be the lowest energy structure. A MEAM Zn potential is developed, which gives accurate material properties for the pure state and a MEAM ternary potential for the Mg-Al\u2013Zn system, which will allow the atomistic modeling of a broad class of alloys containing Zn. Zn's effects in simple Mg\u2013Zn results for this potential verifies the accuracy for the new potential in these systems.",
"developer": [
"08f21f53-fae7-4185-8bdd-db3f2256e32a",
"05936d64-2312-402a-9873-5b6799e9f6db",
"fb4b4819-b552-478a-b934-af5a24128940",
"97739f95-69c8-46c3-aba6-6a26eb70678b"
],
"doi": "10.25950/ca972fcb",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Dickel, Doyl E. and Baskes, Michael I. and Aslam, Imran and Barrett, Christopher D.",
"doi": "10.1088/1361-651x/aabaad",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"month": "Apr",
"note": "",
"number": "4",
"pages": "045010",
"recordkey": "MO_093637366498_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "New interatomic potential for {M}g--{A}l--{Z}n alloys with specific application to dilute {M}g-based alloys",
"volume": "26",
"year": "2018"
}
],
"species": [
"Mg",
"Al",
"Zn"
],
"title": "MEAM potential for Mg\u2013Al\u2013Zn alloys developed by Dickel et al. (2018) v002",
"created_on": "2023-05-09 18:56:35.908292"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_093637366498_002-1683675718-tr",
"created_on": "2023-05-10 04:35:46.171992",
"dependencies": []
},
"created_on": "2023-05-10 04:35:46.171992",
"inserted_on": "2023-05-10 11:18:48.439980",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650807976723,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650807976723e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360000000051899,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490323151e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_127847080751_002-1683677766-tr",
"path": "tr/TE_156715955670_007-and-MO_127847080751_002-1683677766-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_127847080751_002-1683677766-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"short-id": "MO_127847080751_002",
"kimid-prefix": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"kimid-typecode": "mo",
"kimid-number": "127847080751",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"type": "mo",
"kimnum": "127847080751",
"version": 2,
"shortcode": "MO_127847080751",
"kimcode": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"path": "mo/MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"approved": true,
"_id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"description": "Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al\u2013H system has been developed on the basis of previously developed MEAM potentials of pure Al, and H. According to the original paper (Ko et al., J. Mater. Res., 26, 2011), the potential can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations.",
"developer": [
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/598e7d79",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Ko, Won-Seok and Shim, Jae-Hyeok and Lee, Byeong-Joo",
"doi": "10.1557/jmr.2011.95",
"journal": "Journal of Materials Research",
"number": "12",
"pages": "1552--1560",
"publisher": "Cambridge University Press",
"recordkey": "MO_127847080751_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {A}l--{H} and {N}i--{H} systems",
"volume": "26",
"year": "2011"
}
],
"species": [
"Al",
"H"
],
"title": "MEAM Potential for the Al-H system developed by Ko, Shim, and Lee (2011) v002",
"created_on": "2023-05-09 18:57:06.328400"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_127847080751_002-1683677766-tr",
"created_on": "2023-05-10 05:00:21.055125",
"dependencies": []
},
"created_on": "2023-05-10 05:00:21.055125",
"inserted_on": "2023-05-10 11:32:10.800281",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297796957194805,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297796957194805e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.41449234082151,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868443211436188e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_127847080751_002-1683677773-tr",
"path": "tr/TE_586085652256_007-and-MO_127847080751_002-1683677773-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_127847080751_002-1683677773-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"short-id": "MO_127847080751_002",
"kimid-prefix": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"kimid-typecode": "mo",
"kimid-number": "127847080751",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"type": "mo",
"kimnum": "127847080751",
"version": 2,
"shortcode": "MO_127847080751",
"kimcode": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"path": "mo/MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"approved": true,
"_id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"description": "Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al\u2013H system has been developed on the basis of previously developed MEAM potentials of pure Al, and H. According to the original paper (Ko et al., J. Mater. Res., 26, 2011), the potential can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations.",
"developer": [
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/598e7d79",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Ko, Won-Seok and Shim, Jae-Hyeok and Lee, Byeong-Joo",
"doi": "10.1557/jmr.2011.95",
"journal": "Journal of Materials Research",
"number": "12",
"pages": "1552--1560",
"publisher": "Cambridge University Press",
"recordkey": "MO_127847080751_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {A}l--{H} and {N}i--{H} systems",
"volume": "26",
"year": "2011"
}
],
"species": [
"Al",
"H"
],
"title": "MEAM Potential for the Al-H system developed by Ko, Shim, and Lee (2011) v002",
"created_on": "2023-05-09 18:57:06.328400"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_127847080751_002-1683677773-tr",
"created_on": "2023-05-10 05:00:24.563133",
"dependencies": []
},
"created_on": "2023-05-10 05:00:24.563133",
"inserted_on": "2023-05-10 11:32:51.079415",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2269166484475136,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916648447514e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2416677588443017,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724338411487e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_127847080751_002-1683677788-tr",
"path": "tr/TE_201065028814_007-and-MO_127847080751_002-1683677788-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_127847080751_002-1683677788-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"short-id": "MO_127847080751_002",
"kimid-prefix": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"kimid-typecode": "mo",
"kimid-number": "127847080751",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"type": "mo",
"kimnum": "127847080751",
"version": 2,
"shortcode": "MO_127847080751",
"kimcode": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"path": "mo/MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"approved": true,
"_id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"description": "Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al\u2013H system has been developed on the basis of previously developed MEAM potentials of pure Al, and H. According to the original paper (Ko et al., J. Mater. Res., 26, 2011), the potential can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations.",
"developer": [
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/598e7d79",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Ko, Won-Seok and Shim, Jae-Hyeok and Lee, Byeong-Joo",
"doi": "10.1557/jmr.2011.95",
"journal": "Journal of Materials Research",
"number": "12",
"pages": "1552--1560",
"publisher": "Cambridge University Press",
"recordkey": "MO_127847080751_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {A}l--{H} and {N}i--{H} systems",
"volume": "26",
"year": "2011"
}
],
"species": [
"Al",
"H"
],
"title": "MEAM Potential for the Al-H system developed by Ko, Shim, and Lee (2011) v002",
"created_on": "2023-05-09 18:57:06.328400"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_127847080751_002-1683677788-tr",
"created_on": "2023-05-10 05:00:25.175135",
"dependencies": []
},
"created_on": "2023-05-10 05:00:25.175135",
"inserted_on": "2023-05-10 11:32:57.450532",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2269166707992554,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916670799256e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2416677681937127,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724353390894e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_332211522050_002-1683678609-tr",
"path": "tr/TE_201065028814_007-and-MO_332211522050_002-1683678609-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_332211522050_002-1683678609-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"short-id": "MO_332211522050_002",
"kimid-prefix": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"kimid-typecode": "mo",
"kimid-number": "332211522050",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"type": "mo",
"kimnum": "332211522050",
"version": 2,
"shortcode": "MO_332211522050",
"kimcode": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"path": "mo/MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"approved": true,
"_id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "The potential can describe various fundamental physical properties of Fe\u2013Al binary alloys\u2014structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects\u2014in reasonable agreement with experimental data or higher-level calculations. In the original paper (Lee and Lee, J. Phys. Condens. Matter., 22, 2010) The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe\u2013Al binary alloys is demonstrated.",
"developer": [
"8ccbb961-0199-407e-9fc9-4156716fa208",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5eebb923",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Eunkoo and Lee, Byeong-Joo",
"doi": "10.1088/0953-8984/22/17/175702",
"journal": "Journal of Physics: Condensed Matter",
"number": "17",
"pages": "175702",
"publisher": "IOP Publishing",
"recordkey": "MO_332211522050_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potential for the {F}e--{A}l system",
"volume": "22",
"year": "2010"
}
],
"species": [
"Fe",
"Al"
],
"title": "MEAM Potential for the Fe-Al system developed by Lee, and Lee. (2010) v002",
"created_on": "2023-05-09 18:57:17.260439"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_332211522050_002-1683678609-tr",
"created_on": "2023-05-10 05:11:38.461441",
"dependencies": []
},
"created_on": "2023-05-10 05:11:38.461441",
"inserted_on": "2023-05-10 11:47:02.907316",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297760754823685,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297760754823685e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.414592958594472,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868604418880993e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_332211522050_002-1683678600-tr",
"path": "tr/TE_586085652256_007-and-MO_332211522050_002-1683678600-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_332211522050_002-1683678600-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"short-id": "MO_332211522050_002",
"kimid-prefix": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"kimid-typecode": "mo",
"kimid-number": "332211522050",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"type": "mo",
"kimnum": "332211522050",
"version": 2,
"shortcode": "MO_332211522050",
"kimcode": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"path": "mo/MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"approved": true,
"_id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "The potential can describe various fundamental physical properties of Fe\u2013Al binary alloys\u2014structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects\u2014in reasonable agreement with experimental data or higher-level calculations. In the original paper (Lee and Lee, J. Phys. Condens. Matter., 22, 2010) The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe\u2013Al binary alloys is demonstrated.",
"developer": [
"8ccbb961-0199-407e-9fc9-4156716fa208",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5eebb923",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Eunkoo and Lee, Byeong-Joo",
"doi": "10.1088/0953-8984/22/17/175702",
"journal": "Journal of Physics: Condensed Matter",
"number": "17",
"pages": "175702",
"publisher": "IOP Publishing",
"recordkey": "MO_332211522050_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potential for the {F}e--{A}l system",
"volume": "22",
"year": "2010"
}
],
"species": [
"Fe",
"Al"
],
"title": "MEAM Potential for the Fe-Al system developed by Lee, and Lee. (2010) v002",
"created_on": "2023-05-09 18:57:17.260439"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_332211522050_002-1683678600-tr",
"created_on": "2023-05-10 05:11:41.381499",
"dependencies": []
},
"created_on": "2023-05-10 05:11:41.381499",
"inserted_on": "2023-05-10 11:47:33.257424",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0419338792562485,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.041933879256249e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.370175222834754,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.399615994511586e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_332211522050_002-1683678590-tr",
"path": "tr/TE_156715955670_007-and-MO_332211522050_002-1683678590-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_332211522050_002-1683678590-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"short-id": "MO_332211522050_002",
"kimid-prefix": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"kimid-typecode": "mo",
"kimid-number": "332211522050",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"type": "mo",
"kimnum": "332211522050",
"version": 2,
"shortcode": "MO_332211522050",
"kimcode": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"path": "mo/MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"approved": true,
"_id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "The potential can describe various fundamental physical properties of Fe\u2013Al binary alloys\u2014structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects\u2014in reasonable agreement with experimental data or higher-level calculations. In the original paper (Lee and Lee, J. Phys. Condens. Matter., 22, 2010) The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe\u2013Al binary alloys is demonstrated.",
"developer": [
"8ccbb961-0199-407e-9fc9-4156716fa208",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5eebb923",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Eunkoo and Lee, Byeong-Joo",
"doi": "10.1088/0953-8984/22/17/175702",
"journal": "Journal of Physics: Condensed Matter",
"number": "17",
"pages": "175702",
"publisher": "IOP Publishing",
"recordkey": "MO_332211522050_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potential for the {F}e--{A}l system",
"volume": "22",
"year": "2010"
}
],
"species": [
"Fe",
"Al"
],
"title": "MEAM Potential for the Fe-Al system developed by Lee, and Lee. (2010) v002",
"created_on": "2023-05-09 18:57:17.260439"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_332211522050_002-1683678590-tr",
"created_on": "2023-05-10 05:11:45.161575",
"dependencies": []
},
"created_on": "2023-05-10 05:11:45.161575",
"inserted_on": "2023-05-10 11:48:12.316666",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.601369969546795,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369969546795e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.233237500830177,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217576002665e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_127847080751_002-1683677781-tr",
"path": "tr/TE_272202056996_007-and-MO_127847080751_002-1683677781-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_127847080751_002-1683677781-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"short-id": "MO_127847080751_002",
"kimid-prefix": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"kimid-typecode": "mo",
"kimid-number": "127847080751",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_KoShimLee_2011_AlH",
"type": "mo",
"kimnum": "127847080751",
"version": 2,
"shortcode": "MO_127847080751",
"kimcode": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"path": "mo/MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"approved": true,
"_id": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"description": "Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al\u2013H system has been developed on the basis of previously developed MEAM potentials of pure Al, and H. According to the original paper (Ko et al., J. Mater. Res., 26, 2011), the potential can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations.",
"developer": [
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/598e7d79",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "2bad9293-d404-4c54-b5d2-5318911b976b",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Ko, Won-Seok and Shim, Jae-Hyeok and Lee, Byeong-Joo",
"doi": "10.1557/jmr.2011.95",
"journal": "Journal of Materials Research",
"number": "12",
"pages": "1552--1560",
"publisher": "Cambridge University Press",
"recordkey": "MO_127847080751_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Atomistic modeling of the {A}l--{H} and {N}i--{H} systems",
"volume": "26",
"year": "2011"
}
],
"species": [
"Al",
"H"
],
"title": "MEAM Potential for the Al-H system developed by Ko, Shim, and Lee (2011) v002",
"created_on": "2023-05-09 18:57:06.328400"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_127847080751_002-1683677781-tr",
"created_on": "2023-05-10 05:14:40.052677",
"dependencies": []
},
"created_on": "2023-05-10 05:14:40.052677",
"inserted_on": "2023-05-10 11:59:50.790364",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.601115271449089,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601115271449089e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2345668048066636,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.182347355773275e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_332211522050_002-1683678603-tr",
"path": "tr/TE_272202056996_007-and-MO_332211522050_002-1683678603-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_332211522050_002-1683678603-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"short-id": "MO_332211522050_002",
"kimid-prefix": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"kimid-typecode": "mo",
"kimid-number": "332211522050",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_LeeLee_2010_FeAl",
"type": "mo",
"kimnum": "332211522050",
"version": 2,
"shortcode": "MO_332211522050",
"kimcode": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"path": "mo/MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"approved": true,
"_id": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"description": "The potential can describe various fundamental physical properties of Fe\u2013Al binary alloys\u2014structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects\u2014in reasonable agreement with experimental data or higher-level calculations. In the original paper (Lee and Lee, J. Phys. Condens. Matter., 22, 2010) The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe\u2013Al binary alloys is demonstrated.",
"developer": [
"8ccbb961-0199-407e-9fc9-4156716fa208",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/5eebb923",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4f779dba-6759-48f9-a4e8-572061988f46",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Eunkoo and Lee, Byeong-Joo",
"doi": "10.1088/0953-8984/22/17/175702",
"journal": "Journal of Physics: Condensed Matter",
"number": "17",
"pages": "175702",
"publisher": "IOP Publishing",
"recordkey": "MO_332211522050_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potential for the {F}e--{A}l system",
"volume": "22",
"year": "2010"
}
],
"species": [
"Fe",
"Al"
],
"title": "MEAM Potential for the Fe-Al system developed by Lee, and Lee. (2010) v002",
"created_on": "2023-05-09 18:57:17.260439"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_332211522050_002-1683678603-tr",
"created_on": "2023-05-10 05:16:41.410461",
"dependencies": []
},
"created_on": "2023-05-10 05:16:41.410461",
"inserted_on": "2023-05-10 12:04:08.292507",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049999997019768,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049999997019768e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3530000001174125,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.372098253990116e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_971738391444_001-1683682016-tr",
"path": "tr/TE_156715955670_007-and-MO_971738391444_001-1683682016-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_971738391444_001-1683682016-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"short-id": "MO_971738391444_001",
"kimid-prefix": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"kimid-typecode": "mo",
"kimid-number": "971738391444",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"type": "mo",
"kimnum": "971738391444",
"version": 1,
"shortcode": "MO_971738391444",
"kimcode": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"path": "mo/MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"approved": true,
"_id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Nirupam Chakraborti and Swagata Roy (Indian Institute of Technology) on Feb 5, 2021, and posted with their permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "2NN MEAM (second nearest-neighbor modified embedded atomic method) potential for Al and binary Al-Li are developed. The potentials are created based on optimizing parameters for MEAM potential using reference vector guided Genetic Algorithm to predict certain physical properties like cohesive energy, elastic constants, lattice constant, stacking fault energy, etc., in reasonable agreement with Density Functional Theory (DFT) calculations. An Evolutionary Deep Neural Net (EvoDN2) algorithm created the objective functions for optimization. The potential predicted for Aluminum can simultaneously produce six to seven various properties with a minimum amount of error, thus validating the method. This new MEAM potential is used to study the interphase strength of Al3Li-Al. Metamodels are constructed for this purpose using these new potentials through the EvoDN2 algorithm. Applying multi-objective evolutionary algorithms, the metamodels are then utilized to study the optimized working conditions for maximum interphase energy and minimum strain at failure, signifying maximum interphase strength.",
"developer": [
"41ceaa42-2a9a-4d02-ae9e-3abda6626823",
"21776125-b9a5-4b49-b15d-1b5dfd6577b1",
"c14e3bb0-d96f-42d6-85f5-6dccc9313881"
],
"doi": "10.25950/c64e2288",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Roy, Swagata and Dutta, Amlan and Chakraborti, Nirupam ",
"doi": "10.1016/j.commatsci.2020.110258",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "110258",
"recordkey": "MO_971738391444_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A novel method of determining interatomic potential for {A}l and {A}l-{L}i alloys and studying strength of {A}l-{A}l3{L}i interphase using evolutionary algorithms",
"volume": "190",
"year": "2021"
}
],
"species": [
"Al",
"Li"
],
"title": "MEAM potential for Al and Al-Li alloys developed by Roy, Dutta, and Chakraborti (2021) v001",
"created_on": "2023-05-09 18:58:06.508623"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_971738391444_001-1683682016-tr",
"created_on": "2023-05-10 05:58:07.223783",
"dependencies": []
},
"created_on": "2023-05-10 05:58:07.223783",
"inserted_on": "2023-05-10 12:47:41.600894",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.205062061548233,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.205062061548233e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.197901107821497,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.123602432794317e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_971738391444_001-1683682038-tr",
"path": "tr/TE_201065028814_007-and-MO_971738391444_001-1683682038-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_971738391444_001-1683682038-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"short-id": "MO_971738391444_001",
"kimid-prefix": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"kimid-typecode": "mo",
"kimid-number": "971738391444",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"type": "mo",
"kimnum": "971738391444",
"version": 1,
"shortcode": "MO_971738391444",
"kimcode": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"path": "mo/MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"approved": true,
"_id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Nirupam Chakraborti and Swagata Roy (Indian Institute of Technology) on Feb 5, 2021, and posted with their permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "2NN MEAM (second nearest-neighbor modified embedded atomic method) potential for Al and binary Al-Li are developed. The potentials are created based on optimizing parameters for MEAM potential using reference vector guided Genetic Algorithm to predict certain physical properties like cohesive energy, elastic constants, lattice constant, stacking fault energy, etc., in reasonable agreement with Density Functional Theory (DFT) calculations. An Evolutionary Deep Neural Net (EvoDN2) algorithm created the objective functions for optimization. The potential predicted for Aluminum can simultaneously produce six to seven various properties with a minimum amount of error, thus validating the method. This new MEAM potential is used to study the interphase strength of Al3Li-Al. Metamodels are constructed for this purpose using these new potentials through the EvoDN2 algorithm. Applying multi-objective evolutionary algorithms, the metamodels are then utilized to study the optimized working conditions for maximum interphase energy and minimum strain at failure, signifying maximum interphase strength.",
"developer": [
"41ceaa42-2a9a-4d02-ae9e-3abda6626823",
"21776125-b9a5-4b49-b15d-1b5dfd6577b1",
"c14e3bb0-d96f-42d6-85f5-6dccc9313881"
],
"doi": "10.25950/c64e2288",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Roy, Swagata and Dutta, Amlan and Chakraborti, Nirupam ",
"doi": "10.1016/j.commatsci.2020.110258",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "110258",
"recordkey": "MO_971738391444_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A novel method of determining interatomic potential for {A}l and {A}l-{L}i alloys and studying strength of {A}l-{A}l3{L}i interphase using evolutionary algorithms",
"volume": "190",
"year": "2021"
}
],
"species": [
"Al",
"Li"
],
"title": "MEAM potential for Al and Al-Li alloys developed by Roy, Dutta, and Chakraborti (2021) v001",
"created_on": "2023-05-09 18:58:06.508623"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_971738391444_001-1683682038-tr",
"created_on": "2023-05-10 05:58:11.963809",
"dependencies": []
},
"created_on": "2023-05-10 05:58:11.963809",
"inserted_on": "2023-05-10 12:48:33.725677",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2707779854536057,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.270777985453606e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2013296410748104,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.129095548661668e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_596300673917_002-1683681845-tr",
"path": "tr/TE_201065028814_007-and-MO_596300673917_002-1683681845-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_596300673917_002-1683681845-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"short-id": "MO_596300673917_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"kimid-typecode": "mo",
"kimid-number": "596300673917",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"type": "mo",
"kimnum": "596300673917",
"version": 2,
"shortcode": "MO_596300673917",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/2a828eb9",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern{\\'a}ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_596300673917_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:03.796613"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_596300673917_002-1683681845-tr",
"created_on": "2023-05-10 05:58:14.331821",
"dependencies": []
},
"created_on": "2023-05-10 05:58:14.331821",
"inserted_on": "2023-05-10 12:48:59.472441",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.198381617665291,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.198381617665291e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.2969003553207874,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.680040079921263e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_596300673917_002-1683681834-tr",
"path": "tr/TE_586085652256_007-and-MO_596300673917_002-1683681834-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_596300673917_002-1683681834-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"short-id": "MO_596300673917_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"kimid-typecode": "mo",
"kimid-number": "596300673917",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"type": "mo",
"kimnum": "596300673917",
"version": 2,
"shortcode": "MO_596300673917",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/2a828eb9",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern{\\'a}ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_596300673917_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:03.796613"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_596300673917_002-1683681834-tr",
"created_on": "2023-05-10 05:58:17.391838",
"dependencies": []
},
"created_on": "2023-05-10 05:58:17.391838",
"inserted_on": "2023-05-10 12:49:30.146473",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049998879432678,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049998879432679e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359989957384304,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383297400195787e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_315820974149_002-1683681654-tr",
"path": "tr/TE_156715955670_007-and-MO_315820974149_002-1683681654-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_315820974149_002-1683681654-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"short-id": "MO_315820974149_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"kimid-typecode": "mo",
"kimid-number": "315820974149",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"type": "mo",
"kimnum": "315820974149",
"version": 2,
"shortcode": "MO_315820974149",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/87d95ada",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M. I. and Fern\u00e1ndez, J. R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_315820974149_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "MEAM potential for Al developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:01.068602"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_315820974149_002-1683681654-tr",
"created_on": "2023-05-10 06:01:58.129025",
"dependencies": []
},
"created_on": "2023-05-10 06:01:58.129025",
"inserted_on": "2023-05-10 12:57:27.390840",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.198705762624741,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.198705762624741e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.2967327180675685,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.679771495431168e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_315820974149_002-1683681658-tr",
"path": "tr/TE_586085652256_007-and-MO_315820974149_002-1683681658-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_315820974149_002-1683681658-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"short-id": "MO_315820974149_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"kimid-typecode": "mo",
"kimid-number": "315820974149",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"type": "mo",
"kimnum": "315820974149",
"version": 2,
"shortcode": "MO_315820974149",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/87d95ada",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M. I. and Fern\u00e1ndez, J. R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_315820974149_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "MEAM potential for Al developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:01.068602"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_315820974149_002-1683681658-tr",
"created_on": "2023-05-10 06:02:04.433060",
"dependencies": []
},
"created_on": "2023-05-10 06:02:04.433060",
"inserted_on": "2023-05-10 12:58:36.152136",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2707779854536057,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.270777985453606e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2013296410748104,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.129095548661668e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_315820974149_002-1683681664-tr",
"path": "tr/TE_201065028814_007-and-MO_315820974149_002-1683681664-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_315820974149_002-1683681664-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"short-id": "MO_315820974149_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"kimid-typecode": "mo",
"kimid-number": "315820974149",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"type": "mo",
"kimnum": "315820974149",
"version": 2,
"shortcode": "MO_315820974149",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/87d95ada",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M. I. and Fern\u00e1ndez, J. R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_315820974149_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "MEAM potential for Al developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:01.068602"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_315820974149_002-1683681664-tr",
"created_on": "2023-05-10 06:02:05.073063",
"dependencies": []
},
"created_on": "2023-05-10 06:02:05.073063",
"inserted_on": "2023-05-10 12:58:42.008513",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.297796875238419,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.297796875238419e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4144923408155194,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868443211426589e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_344724145339_002-1683682640-tr",
"path": "tr/TE_586085652256_007-and-MO_344724145339_002-1683682640-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_344724145339_002-1683682640-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"short-id": "MO_344724145339_002",
"kimid-prefix": "MEAM_LAMMPS_ShimKoKim_2013_AlVH",
"kimid-typecode": "mo",
"kimid-number": "344724145339",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_ShimKoKim_2013_AlVH",
"type": "mo",
"kimnum": "344724145339",
"version": 2,
"shortcode": "MO_344724145339",
"kimcode": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"path": "mo/MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"approved": true,
"_id": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"description": "A semi-empirical interatomic potential of the Al-V-H system is developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions.",
"developer": [
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"7ddfc655-de06-408b-852b-c6187d6e99c1",
"f4d707a3-d248-41ba-8580-94379fcc27aa",
"b821eab0-4d42-481d-aceb-279b92dde2ea",
"bf4149f6-9e18-4c54-af7f-ef3e84451d10",
"6c3f8665-15de-42c5-b4ad-7d997d57b3a4",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/b47e7b28",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Shim, Jae-Hyeok and Ko, Won-Seok and Kim, Ki-Hyun and Lee, Heung-Soon and Lee, Young-Su and Suh, Jin-Yoo and Cho, Young Whan and Lee, Byeong-Joo",
"doi": "10.1016/j.memsci.2012.12.019",
"journal": "Journal of membrane science",
"pages": "234--241",
"publisher": "Elsevier",
"recordkey": "MO_344724145339_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Prediction of hydrogen permeability in {V}--{A}l and {V}--{N}i alloys",
"volume": "430",
"year": "2013"
}
],
"species": [
"Al",
"V",
"H"
],
"title": "MEAM Potential for the Al-V-H system developed by Shim et al. (2013) v002",
"created_on": "2023-05-09 18:58:14.680654"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_344724145339_002-1683682640-tr",
"created_on": "2023-05-10 06:03:24.585495",
"dependencies": []
},
"created_on": "2023-05-10 06:03:24.585495",
"inserted_on": "2023-05-10 13:03:36.701941",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7402284741401672,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740228474140167e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.970027748711785,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.758509061317645e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_596300673917_002-1683681838-tr",
"path": "tr/TE_272202056996_007-and-MO_596300673917_002-1683681838-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_596300673917_002-1683681838-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"short-id": "MO_596300673917_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"kimid-typecode": "mo",
"kimid-number": "596300673917",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"type": "mo",
"kimnum": "596300673917",
"version": 2,
"shortcode": "MO_596300673917",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/2a828eb9",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern{\\'a}ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_596300673917_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:03.796613"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_596300673917_002-1683681838-tr",
"created_on": "2023-05-10 06:03:37.865567",
"dependencies": []
},
"created_on": "2023-05-10 06:03:37.865567",
"inserted_on": "2023-05-10 13:05:51.253957",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049998879432678,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049998879432679e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359989957384304,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383297400195787e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_596300673917_002-1683681827-tr",
"path": "tr/TE_156715955670_007-and-MO_596300673917_002-1683681827-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_596300673917_002-1683681827-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"short-id": "MO_596300673917_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"kimid-typecode": "mo",
"kimid-number": "596300673917",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_AlU",
"type": "mo",
"kimnum": "596300673917",
"version": 2,
"shortcode": "MO_596300673917",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/2a828eb9",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M.I. and Fern{\\'a}ndez, J.R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_596300673917_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al",
"U"
],
"title": "MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:03.796613"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_596300673917_002-1683681827-tr",
"created_on": "2023-05-10 06:03:40.681583",
"dependencies": []
},
"created_on": "2023-05-10 06:03:40.681583",
"inserted_on": "2023-05-10 13:06:21.876420",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7402284741401672,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740228474140167e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.970027748711785,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.758509061317645e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_315820974149_002-1683681660-tr",
"path": "tr/TE_272202056996_007-and-MO_315820974149_002-1683681660-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_315820974149_002-1683681660-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"short-id": "MO_315820974149_002",
"kimid-prefix": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"kimid-typecode": "mo",
"kimid-number": "315820974149",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_PascuetFernandez_2015_Al",
"type": "mo",
"kimnum": "315820974149",
"version": 2,
"shortcode": "MO_315820974149",
"kimcode": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"path": "mo/MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"approved": true,
"_id": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html)",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.",
"developer": [
"0dedf1c9-1472-4cd7-9f95-d5df86fa687d",
"c3353333-3d98-4ede-9438-f31f6af656c1"
],
"doi": "10.25950/87d95ada",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Pascuet, M. I. and Fern\u00e1ndez, J. R.",
"doi": "10.1016/j.jnucmat.2015.09.030",
"journal": "Journal of Nuclear Materials",
"month": "",
"note": "",
"number": "",
"pages": "229--239",
"recordkey": "MO_315820974149_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy",
"volume": "467",
"year": "2015"
}
],
"species": [
"Al"
],
"title": "MEAM potential for Al developed by Pascuet and Fernandez (2015) v002",
"created_on": "2023-05-09 18:58:01.068602"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_315820974149_002-1683681660-tr",
"created_on": "2023-05-10 06:03:44.349603",
"dependencies": []
},
"created_on": "2023-05-10 06:03:44.349603",
"inserted_on": "2023-05-10 13:07:03.055595",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.3567593693733215,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.356759369373322e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.312902169741534,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.705677813087787e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_971738391444_001-1683682023-tr",
"path": "tr/TE_586085652256_007-and-MO_971738391444_001-1683682023-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_971738391444_001-1683682023-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"short-id": "MO_971738391444_001",
"kimid-prefix": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"kimid-typecode": "mo",
"kimid-number": "971738391444",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"type": "mo",
"kimnum": "971738391444",
"version": 1,
"shortcode": "MO_971738391444",
"kimcode": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"path": "mo/MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"approved": true,
"_id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Nirupam Chakraborti and Swagata Roy (Indian Institute of Technology) on Feb 5, 2021, and posted with their permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "2NN MEAM (second nearest-neighbor modified embedded atomic method) potential for Al and binary Al-Li are developed. The potentials are created based on optimizing parameters for MEAM potential using reference vector guided Genetic Algorithm to predict certain physical properties like cohesive energy, elastic constants, lattice constant, stacking fault energy, etc., in reasonable agreement with Density Functional Theory (DFT) calculations. An Evolutionary Deep Neural Net (EvoDN2) algorithm created the objective functions for optimization. The potential predicted for Aluminum can simultaneously produce six to seven various properties with a minimum amount of error, thus validating the method. This new MEAM potential is used to study the interphase strength of Al3Li-Al. Metamodels are constructed for this purpose using these new potentials through the EvoDN2 algorithm. Applying multi-objective evolutionary algorithms, the metamodels are then utilized to study the optimized working conditions for maximum interphase energy and minimum strain at failure, signifying maximum interphase strength.",
"developer": [
"41ceaa42-2a9a-4d02-ae9e-3abda6626823",
"21776125-b9a5-4b49-b15d-1b5dfd6577b1",
"c14e3bb0-d96f-42d6-85f5-6dccc9313881"
],
"doi": "10.25950/c64e2288",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Roy, Swagata and Dutta, Amlan and Chakraborti, Nirupam ",
"doi": "10.1016/j.commatsci.2020.110258",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "110258",
"recordkey": "MO_971738391444_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A novel method of determining interatomic potential for {A}l and {A}l-{L}i alloys and studying strength of {A}l-{A}l3{L}i interphase using evolutionary algorithms",
"volume": "190",
"year": "2021"
}
],
"species": [
"Al",
"Li"
],
"title": "MEAM potential for Al and Al-Li alloys developed by Roy, Dutta, and Chakraborti (2021) v001",
"created_on": "2023-05-09 18:58:06.508623"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_971738391444_001-1683682023-tr",
"created_on": "2023-05-10 06:04:37.833894",
"dependencies": []
},
"created_on": "2023-05-10 06:04:37.833894",
"inserted_on": "2023-05-10 13:09:45.951916",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6746253967285156,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.674625396728516e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.970334629195264,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.759000738057706e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_971738391444_001-1683682031-tr",
"path": "tr/TE_272202056996_007-and-MO_971738391444_001-1683682031-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_971738391444_001-1683682031-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"short-id": "MO_971738391444_001",
"kimid-prefix": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"kimid-typecode": "mo",
"kimid-number": "971738391444",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi",
"type": "mo",
"kimnum": "971738391444",
"version": 1,
"shortcode": "MO_971738391444",
"kimcode": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"path": "mo/MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"approved": true,
"_id": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Nirupam Chakraborti and Swagata Roy (Indian Institute of Technology) on Feb 5, 2021, and posted with their permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "2NN MEAM (second nearest-neighbor modified embedded atomic method) potential for Al and binary Al-Li are developed. The potentials are created based on optimizing parameters for MEAM potential using reference vector guided Genetic Algorithm to predict certain physical properties like cohesive energy, elastic constants, lattice constant, stacking fault energy, etc., in reasonable agreement with Density Functional Theory (DFT) calculations. An Evolutionary Deep Neural Net (EvoDN2) algorithm created the objective functions for optimization. The potential predicted for Aluminum can simultaneously produce six to seven various properties with a minimum amount of error, thus validating the method. This new MEAM potential is used to study the interphase strength of Al3Li-Al. Metamodels are constructed for this purpose using these new potentials through the EvoDN2 algorithm. Applying multi-objective evolutionary algorithms, the metamodels are then utilized to study the optimized working conditions for maximum interphase energy and minimum strain at failure, signifying maximum interphase strength.",
"developer": [
"41ceaa42-2a9a-4d02-ae9e-3abda6626823",
"21776125-b9a5-4b49-b15d-1b5dfd6577b1",
"c14e3bb0-d96f-42d6-85f5-6dccc9313881"
],
"doi": "10.25950/c64e2288",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Roy, Swagata and Dutta, Amlan and Chakraborti, Nirupam ",
"doi": "10.1016/j.commatsci.2020.110258",
"journal": "Computational Materials Science",
"month": "",
"note": "",
"number": "",
"pages": "110258",
"recordkey": "MO_971738391444_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "A novel method of determining interatomic potential for {A}l and {A}l-{L}i alloys and studying strength of {A}l-{A}l3{L}i interphase using evolutionary algorithms",
"volume": "190",
"year": "2021"
}
],
"species": [
"Al",
"Li"
],
"title": "MEAM potential for Al and Al-Li alloys developed by Roy, Dutta, and Chakraborti (2021) v001",
"created_on": "2023-05-09 18:58:06.508623"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_971738391444_001-1683682031-tr",
"created_on": "2023-05-10 06:04:43.005923",
"dependencies": []
},
"created_on": "2023-05-10 06:04:43.005923",
"inserted_on": "2023-05-10 13:10:34.454577",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650822877884,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650822877884e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999999999453,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490239912e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_344724145339_002-1683682630-tr",
"path": "tr/TE_156715955670_007-and-MO_344724145339_002-1683682630-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_344724145339_002-1683682630-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"short-id": "MO_344724145339_002",
"kimid-prefix": "MEAM_LAMMPS_ShimKoKim_2013_AlVH",
"kimid-typecode": "mo",
"kimid-number": "344724145339",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_ShimKoKim_2013_AlVH",
"type": "mo",
"kimnum": "344724145339",
"version": 2,
"shortcode": "MO_344724145339",
"kimcode": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"path": "mo/MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"approved": true,
"_id": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"description": "A semi-empirical interatomic potential of the Al-V-H system is developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions.",
"developer": [
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"7ddfc655-de06-408b-852b-c6187d6e99c1",
"f4d707a3-d248-41ba-8580-94379fcc27aa",
"b821eab0-4d42-481d-aceb-279b92dde2ea",
"bf4149f6-9e18-4c54-af7f-ef3e84451d10",
"6c3f8665-15de-42c5-b4ad-7d997d57b3a4",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/b47e7b28",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Shim, Jae-Hyeok and Ko, Won-Seok and Kim, Ki-Hyun and Lee, Heung-Soon and Lee, Young-Su and Suh, Jin-Yoo and Cho, Young Whan and Lee, Byeong-Joo",
"doi": "10.1016/j.memsci.2012.12.019",
"journal": "Journal of membrane science",
"pages": "234--241",
"publisher": "Elsevier",
"recordkey": "MO_344724145339_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Prediction of hydrogen permeability in {V}--{A}l and {V}--{N}i alloys",
"volume": "430",
"year": "2013"
}
],
"species": [
"Al",
"V",
"H"
],
"title": "MEAM Potential for the Al-V-H system developed by Shim et al. (2013) v002",
"created_on": "2023-05-09 18:58:14.680654"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_344724145339_002-1683682630-tr",
"created_on": "2023-05-10 06:05:07.730057",
"dependencies": []
},
"created_on": "2023-05-10 06:05:07.730057",
"inserted_on": "2023-05-10 13:14:21.824554",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6013699620962143,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601369962096214e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.233237501151293,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.180217576517149e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_344724145339_002-1683682649-tr",
"path": "tr/TE_272202056996_007-and-MO_344724145339_002-1683682649-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_344724145339_002-1683682649-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"short-id": "MO_344724145339_002",
"kimid-prefix": "MEAM_LAMMPS_ShimKoKim_2013_AlVH",
"kimid-typecode": "mo",
"kimid-number": "344724145339",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_ShimKoKim_2013_AlVH",
"type": "mo",
"kimnum": "344724145339",
"version": 2,
"shortcode": "MO_344724145339",
"kimcode": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"path": "mo/MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"approved": true,
"_id": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "http://cmse.postech.ac.kr/home_2nnmeam",
"contributor-id": "b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"description": "A semi-empirical interatomic potential of the Al-V-H system is developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions.",
"developer": [
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"00a8aa29-bb6a-443b-b97d-6c6f10e49e03",
"7ddfc655-de06-408b-852b-c6187d6e99c1",
"f4d707a3-d248-41ba-8580-94379fcc27aa",
"b821eab0-4d42-481d-aceb-279b92dde2ea",
"bf4149f6-9e18-4c54-af7f-ef3e84451d10",
"6c3f8665-15de-42c5-b4ad-7d997d57b3a4",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e"
],
"doi": "10.25950/b47e7b28",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "b5f69b2f-233d-4a58-92d4-7a0061c419c5",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Shim, Jae-Hyeok and Ko, Won-Seok and Kim, Ki-Hyun and Lee, Heung-Soon and Lee, Young-Su and Suh, Jin-Yoo and Cho, Young Whan and Lee, Byeong-Joo",
"doi": "10.1016/j.memsci.2012.12.019",
"journal": "Journal of membrane science",
"pages": "234--241",
"publisher": "Elsevier",
"recordkey": "MO_344724145339_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Prediction of hydrogen permeability in {V}--{A}l and {V}--{N}i alloys",
"volume": "430",
"year": "2013"
}
],
"species": [
"Al",
"V",
"H"
],
"title": "MEAM Potential for the Al-V-H system developed by Shim et al. (2013) v002",
"created_on": "2023-05-09 18:58:14.680654"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_344724145339_002-1683682649-tr",
"created_on": "2023-05-10 06:05:13.462089",
"dependencies": []
},
"created_on": "2023-05-10 06:05:13.462089",
"inserted_on": "2023-05-10 13:15:21.614979",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049985826015472,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049985826015473e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3531363525825277,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.372316714723711e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_022920256108_002-1683683434-tr",
"path": "tr/TE_156715955670_007-and-MO_022920256108_002-1683683434-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_022920256108_002-1683683434-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"short-id": "MO_022920256108_002",
"kimid-prefix": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"kimid-typecode": "mo",
"kimid-number": "022920256108",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"type": "mo",
"kimnum": "022920256108",
"version": 2,
"shortcode": "MO_022920256108",
"kimcode": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"path": "mo/MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"approved": true,
"_id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Collin D. Wick (Louisiana Tech University) on Feb 4, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.",
"developer": [
"fb8f6c18-281c-45ca-bdde-e7e73274d13c",
"5258ab5c-6725-4c32-bb67-8a9eba5f92d8",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"doi": "10.25950/53f39e5b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Sun, Shoutian and Ramachandran, Bala R. and Wick, Collin D.",
"doi": "10.1088/1361-648x/aaa52c",
"journal": "Journal of Physics: Condensed Matter",
"month": "Jan",
"note": "",
"number": "7",
"pages": "075002",
"recordkey": "MO_022920256108_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Solid, liquid, and interfacial properties of {TiAl} alloys: parameterization of a new modified embedded atom method model",
"volume": "30",
"year": "2018"
}
],
"species": [
"Ti",
"Al"
],
"title": "MEAM potential for TiAl alloys developed by Sun et al. (2018) v002",
"created_on": "2023-05-09 18:58:25.676696"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_022920256108_002-1683683434-tr",
"created_on": "2023-05-10 06:07:07.694715",
"dependencies": []
},
"created_on": "2023-05-10 06:07:07.694715",
"inserted_on": "2023-05-10 13:19:37.697022",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2074063271284103,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.207406327128411e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.217757067822875,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.155415187954163e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_022920256108_002-1683683454-tr",
"path": "tr/TE_201065028814_007-and-MO_022920256108_002-1683683454-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_022920256108_002-1683683454-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"short-id": "MO_022920256108_002",
"kimid-prefix": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"kimid-typecode": "mo",
"kimid-number": "022920256108",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"type": "mo",
"kimnum": "022920256108",
"version": 2,
"shortcode": "MO_022920256108",
"kimcode": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"path": "mo/MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"approved": true,
"_id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Collin D. Wick (Louisiana Tech University) on Feb 4, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.",
"developer": [
"fb8f6c18-281c-45ca-bdde-e7e73274d13c",
"5258ab5c-6725-4c32-bb67-8a9eba5f92d8",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"doi": "10.25950/53f39e5b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Sun, Shoutian and Ramachandran, Bala R. and Wick, Collin D.",
"doi": "10.1088/1361-648x/aaa52c",
"journal": "Journal of Physics: Condensed Matter",
"month": "Jan",
"note": "",
"number": "7",
"pages": "075002",
"recordkey": "MO_022920256108_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Solid, liquid, and interfacial properties of {TiAl} alloys: parameterization of a new modified embedded atom method model",
"volume": "30",
"year": "2018"
}
],
"species": [
"Ti",
"Al"
],
"title": "MEAM potential for TiAl alloys developed by Sun et al. (2018) v002",
"created_on": "2023-05-09 18:58:25.676696"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_022920256108_002-1683683454-tr",
"created_on": "2023-05-10 06:11:32.336171",
"dependencies": []
},
"created_on": "2023-05-10 06:11:32.336171",
"inserted_on": "2023-05-10 13:31:23.779483",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6114866137504578,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.611486613750458e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2064830311918415,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.137352189893061e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_022920256108_002-1683683444-tr",
"path": "tr/TE_272202056996_007-and-MO_022920256108_002-1683683444-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_022920256108_002-1683683444-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"short-id": "MO_022920256108_002",
"kimid-prefix": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"kimid-typecode": "mo",
"kimid-number": "022920256108",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"type": "mo",
"kimnum": "022920256108",
"version": 2,
"shortcode": "MO_022920256108",
"kimcode": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"path": "mo/MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"approved": true,
"_id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Collin D. Wick (Louisiana Tech University) on Feb 4, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.",
"developer": [
"fb8f6c18-281c-45ca-bdde-e7e73274d13c",
"5258ab5c-6725-4c32-bb67-8a9eba5f92d8",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"doi": "10.25950/53f39e5b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Sun, Shoutian and Ramachandran, Bala R. and Wick, Collin D.",
"doi": "10.1088/1361-648x/aaa52c",
"journal": "Journal of Physics: Condensed Matter",
"month": "Jan",
"note": "",
"number": "7",
"pages": "075002",
"recordkey": "MO_022920256108_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Solid, liquid, and interfacial properties of {TiAl} alloys: parameterization of a new modified embedded atom method model",
"volume": "30",
"year": "2018"
}
],
"species": [
"Ti",
"Al"
],
"title": "MEAM potential for TiAl alloys developed by Sun et al. (2018) v002",
"created_on": "2023-05-09 18:58:25.676696"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_022920256108_002-1683683444-tr",
"created_on": "2023-05-10 06:11:34.920185",
"dependencies": []
},
"created_on": "2023-05-10 06:11:34.920185",
"inserted_on": "2023-05-10 13:31:49.422729",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.5065813064575195,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.506581306457519e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4023151091411608,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.848933135371128e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_022920256108_002-1683683441-tr",
"path": "tr/TE_586085652256_007-and-MO_022920256108_002-1683683441-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_022920256108_002-1683683441-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"short-id": "MO_022920256108_002",
"kimid-prefix": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"kimid-typecode": "mo",
"kimid-number": "022920256108",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl",
"type": "mo",
"kimnum": "022920256108",
"version": 2,
"shortcode": "MO_022920256108",
"kimcode": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"path": "mo/MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"approved": true,
"_id": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "Files are provided by Collin D. Wick (Louisiana Tech University) on Feb 4, 2021, and posted with his permission.",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.",
"developer": [
"fb8f6c18-281c-45ca-bdde-e7e73274d13c",
"5258ab5c-6725-4c32-bb67-8a9eba5f92d8",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"doi": "10.25950/53f39e5b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Sun, Shoutian and Ramachandran, Bala R. and Wick, Collin D.",
"doi": "10.1088/1361-648x/aaa52c",
"journal": "Journal of Physics: Condensed Matter",
"month": "Jan",
"note": "",
"number": "7",
"pages": "075002",
"recordkey": "MO_022920256108_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Solid, liquid, and interfacial properties of {TiAl} alloys: parameterization of a new modified embedded atom method model",
"volume": "30",
"year": "2018"
}
],
"species": [
"Ti",
"Al"
],
"title": "MEAM potential for TiAl alloys developed by Sun et al. (2018) v002",
"created_on": "2023-05-09 18:58:25.676696"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_022920256108_002-1683683441-tr",
"created_on": "2023-05-10 06:11:36.872196",
"dependencies": []
},
"created_on": "2023-05-10 06:11:36.872196",
"inserted_on": "2023-05-10 13:32:07.980654",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049999177455902,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049999177455902e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.353000014182156,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.372098276524318e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_262519520678_002-1683686764-tr",
"path": "tr/TE_156715955670_007-and-MO_262519520678_002-1683686764-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_262519520678_002-1683686764-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"short-id": "MO_262519520678_002",
"kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "mo",
"kimid-number": "262519520678",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "mo",
"kimnum": "262519520678",
"version": 2,
"shortcode": "MO_262519520678",
"kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"approved": true,
"_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "LAMMPS package 22-Sep-2017",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"developer": [
"d347a059-e9f7-4d79-984f-35a0cef59e70",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/8d75422b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"journal": "Phys. Rev. B",
"month": "Jun",
"note": "",
"number": "",
"pages": "245102",
"recordkey": "MO_262519520678_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002",
"created_on": "2023-05-09 18:59:13.776886"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_262519520678_002-1683686764-tr",
"created_on": "2023-05-10 06:47:50.585644",
"dependencies": []
},
"created_on": "2023-05-10 06:47:50.585644",
"inserted_on": "2023-05-10 15:06:54.383581",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.702318996191025,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.702318996191025e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9961645501642242,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.80038483389224e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_262519520678_002-1683687130-tr",
"path": "tr/TE_272202056996_007-and-MO_262519520678_002-1683687130-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_262519520678_002-1683687130-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"short-id": "MO_262519520678_002",
"kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "mo",
"kimid-number": "262519520678",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "mo",
"kimnum": "262519520678",
"version": 2,
"shortcode": "MO_262519520678",
"kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"approved": true,
"_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "LAMMPS package 22-Sep-2017",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"developer": [
"d347a059-e9f7-4d79-984f-35a0cef59e70",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/8d75422b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"journal": "Phys. Rev. B",
"month": "Jun",
"note": "",
"number": "",
"pages": "245102",
"recordkey": "MO_262519520678_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002",
"created_on": "2023-05-09 18:59:13.776886"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_262519520678_002-1683687130-tr",
"created_on": "2023-05-10 06:51:41.431778",
"dependencies": []
},
"created_on": "2023-05-10 06:51:41.431778",
"inserted_on": "2023-05-10 15:26:40.502403",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2057228684425354,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.205722868442536e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2050151855993287,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.135000441982418e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_262519520678_002-1683687480-tr",
"path": "tr/TE_201065028814_007-and-MO_262519520678_002-1683687480-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_262519520678_002-1683687480-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"short-id": "MO_262519520678_002",
"kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "mo",
"kimid-number": "262519520678",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "mo",
"kimnum": "262519520678",
"version": 2,
"shortcode": "MO_262519520678",
"kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"approved": true,
"_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "LAMMPS package 22-Sep-2017",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"developer": [
"d347a059-e9f7-4d79-984f-35a0cef59e70",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/8d75422b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"journal": "Phys. Rev. B",
"month": "Jun",
"note": "",
"number": "",
"pages": "245102",
"recordkey": "MO_262519520678_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002",
"created_on": "2023-05-09 18:59:13.776886"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_262519520678_002-1683687480-tr",
"created_on": "2023-05-10 06:52:30.824751",
"dependencies": []
},
"created_on": "2023-05-10 06:52:30.824751",
"inserted_on": "2023-05-10 15:31:12.066127",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.369513213634491,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.369513213634491e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.309703634452565,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.700553194584777e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_262519520678_002-1683687014-tr",
"path": "tr/TE_586085652256_007-and-MO_262519520678_002-1683687014-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_262519520678_002-1683687014-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"short-id": "MO_262519520678_002",
"kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"kimid-typecode": "mo",
"kimid-number": "262519520678",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe",
"type": "mo",
"kimnum": "262519520678",
"version": 2,
"shortcode": "MO_262519520678",
"kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"approved": true,
"_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "LAMMPS package 22-Sep-2017",
"content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.",
"developer": [
"d347a059-e9f7-4d79-984f-35a0cef59e70",
"1d6f38b4-22a9-4ec9-b00d-a164faddb5d1",
"f4be9acd-d607-496c-852a-789b0f31a02e",
"6f3ea8df-d324-4d28-b691-30ab97b958ee",
"fc94aa47-3bf9-4fef-9173-f436a3a30fba",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"01651569-b149-47a9-955b-0d8bd346069f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/8d75422b",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.",
"doi": "10.1103/PhysRevB.85.245102",
"journal": "Phys. Rev. B",
"month": "Jun",
"note": "",
"number": "",
"pages": "245102",
"recordkey": "MO_262519520678_002a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys",
"volume": "85",
"year": "2012"
}
],
"species": [
"Al",
"Si",
"Mg",
"Cu",
"Fe"
],
"title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002",
"created_on": "2023-05-09 18:59:13.776886"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_262519520678_002-1683687014-tr",
"created_on": "2023-05-10 06:53:25.297756",
"dependencies": []
},
"created_on": "2023-05-10 06:53:25.297756",
"inserted_on": "2023-05-10 15:37:33.003545",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.226916655898094,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.226916655898094e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.241667768415512,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.193724353746256e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_353977746962_001-1683691409-tr",
"path": "tr/TE_201065028814_007-and-MO_353977746962_001-1683691409-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_353977746962_001-1683691409-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"short-id": "MO_353977746962_001",
"kimid-prefix": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "353977746962",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"type": "mo",
"kimnum": "353977746962",
"version": 1,
"shortcode": "MO_353977746962",
"kimcode": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"path": "mo/MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"approved": true,
"_id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2003--Lee-B-J-Shim-J-H-Baskes-M-I--Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a MEAM potential for Al. It accurately describes the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of FCC Al, in good agreement with relevant experimental information.",
"developer": [
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/5a4ff238",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, M. I.",
"doi": "10.1103/PhysRevB.68.144112",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "oct",
"numpages": "11",
"pages": "144112",
"publisher": "American Physical Society",
"recordkey": "MO_353977746962_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semiempirical atomic potentials for the fcc metals {Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb} based on first and second nearest-neighbor modified embedded atom method",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.68.144112",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "MEAM Potential for Al developed by Lee, Shim, and Baskes (2003) v001",
"created_on": "2023-05-09 18:59:57.729064"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_353977746962_001-1683691409-tr",
"created_on": "2023-05-10 07:29:14.597284",
"dependencies": []
},
"created_on": "2023-05-10 07:29:14.597284",
"inserted_on": "2023-05-10 18:29:19.363318",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.601115271449089,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.601115271449089e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2345668052765024,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.18234735652604e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_353977746962_001-1683691405-tr",
"path": "tr/TE_272202056996_007-and-MO_353977746962_001-1683691405-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_353977746962_001-1683691405-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"short-id": "MO_353977746962_001",
"kimid-prefix": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "353977746962",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"type": "mo",
"kimnum": "353977746962",
"version": 1,
"shortcode": "MO_353977746962",
"kimcode": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"path": "mo/MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"approved": true,
"_id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2003--Lee-B-J-Shim-J-H-Baskes-M-I--Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a MEAM potential for Al. It accurately describes the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of FCC Al, in good agreement with relevant experimental information.",
"developer": [
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/5a4ff238",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, M. I.",
"doi": "10.1103/PhysRevB.68.144112",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "oct",
"numpages": "11",
"pages": "144112",
"publisher": "American Physical Society",
"recordkey": "MO_353977746962_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semiempirical atomic potentials for the fcc metals {Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb} based on first and second nearest-neighbor modified embedded atom method",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.68.144112",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "MEAM Potential for Al developed by Lee, Shim, and Baskes (2003) v001",
"created_on": "2023-05-09 18:59:57.729064"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_353977746962_001-1683691405-tr",
"created_on": "2023-05-10 07:29:21.649243",
"dependencies": []
},
"created_on": "2023-05-10 07:29:21.649243",
"inserted_on": "2023-05-10 18:31:20.300895",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.5706037655472755,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.570603765547276e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2435511491285416,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.196741862317598e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_461927113651_001-1683692833-tr",
"path": "tr/TE_272202056996_007-and-MO_461927113651_001-1683692833-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_461927113651_001-1683692833-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"short-id": "MO_461927113651_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"kimid-typecode": "mo",
"kimid-number": "461927113651",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"type": "mo",
"kimnum": "461927113651",
"version": 1,
"shortcode": "MO_461927113651",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Ni.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/5d4f85ba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_461927113651_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:23.055982"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_461927113651_001-1683692833-tr",
"created_on": "2023-05-10 07:32:10.656545",
"dependencies": []
},
"created_on": "2023-05-10 07:32:10.656545",
"inserted_on": "2023-05-10 18:50:11.892948",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.202738419175148,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.202738419175148e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.462052038055523,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.944642247064638e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_461927113651_001-1683692827-tr",
"path": "tr/TE_586085652256_007-and-MO_461927113651_001-1683692827-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_461927113651_001-1683692827-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"short-id": "MO_461927113651_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"kimid-typecode": "mo",
"kimid-number": "461927113651",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"type": "mo",
"kimnum": "461927113651",
"version": 1,
"shortcode": "MO_461927113651",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Ni.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/5d4f85ba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_461927113651_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:23.055982"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_461927113651_001-1683692827-tr",
"created_on": "2023-05-10 07:32:13.120538",
"dependencies": []
},
"created_on": "2023-05-10 07:32:13.120538",
"inserted_on": "2023-05-10 18:50:37.422231",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0453532338142395,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.045353233814239e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600391863151584,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383376273638519e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_461927113651_001-1683692817-tr",
"path": "tr/TE_156715955670_007-and-MO_461927113651_001-1683692817-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_461927113651_001-1683692817-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"short-id": "MO_461927113651_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"kimid-typecode": "mo",
"kimid-number": "461927113651",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"type": "mo",
"kimnum": "461927113651",
"version": 1,
"shortcode": "MO_461927113651",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Ni.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/5d4f85ba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_461927113651_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:23.055982"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_461927113651_001-1683692817-tr",
"created_on": "2023-05-10 07:32:15.628531",
"dependencies": []
},
"created_on": "2023-05-10 07:32:15.628531",
"inserted_on": "2023-05-10 18:51:02.393984",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.210941821336746,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.210941821336746e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4620520380457878,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.94464224704904e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_304347095149_001-1683692602-tr",
"path": "tr/TE_586085652256_007-and-MO_304347095149_001-1683692602-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_304347095149_001-1683692602-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"short-id": "MO_304347095149_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"kimid-typecode": "mo",
"kimid-number": "304347095149",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"type": "mo",
"kimnum": "304347095149",
"version": 1,
"shortcode": "MO_304347095149",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Fe.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/3b4576e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_304347095149_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Fe"
],
"title": "MEAM Potential for the Al-Fe system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:20.091967"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_304347095149_001-1683692602-tr",
"created_on": "2023-05-10 07:32:21.516516",
"dependencies": []
},
"created_on": "2023-05-10 07:32:21.516516",
"inserted_on": "2023-05-10 18:51:50.427379",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.070949114859104,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.070949114859104e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.369123141685119,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.397930374676568e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_304347095149_001-1683692591-tr",
"path": "tr/TE_156715955670_007-and-MO_304347095149_001-1683692591-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_304347095149_001-1683692591-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"short-id": "MO_304347095149_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"kimid-typecode": "mo",
"kimid-number": "304347095149",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"type": "mo",
"kimnum": "304347095149",
"version": 1,
"shortcode": "MO_304347095149",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Fe.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/3b4576e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_304347095149_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Fe"
],
"title": "MEAM Potential for the Al-Fe system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:20.091967"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_304347095149_001-1683692591-tr",
"created_on": "2023-05-10 07:32:25.328506",
"dependencies": []
},
"created_on": "2023-05-10 07:32:25.328506",
"inserted_on": "2023-05-10 18:52:27.415803",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.5740034952759743,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.574003495275974e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2435511491445856,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.196741862343304e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_304347095149_001-1683692604-tr",
"path": "tr/TE_272202056996_007-and-MO_304347095149_001-1683692604-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_304347095149_001-1683692604-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2020-03-16 21:44:41.770219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"short-id": "MO_304347095149_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"kimid-typecode": "mo",
"kimid-number": "304347095149",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"type": "mo",
"kimnum": "304347095149",
"version": 1,
"shortcode": "MO_304347095149",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Fe.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/3b4576e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_304347095149_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Fe"
],
"title": "MEAM Potential for the Al-Fe system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:20.091967"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_304347095149_001-1683692604-tr",
"created_on": "2023-05-10 07:32:27.784499",
"dependencies": []
},
"created_on": "2023-05-10 07:32:27.784499",
"inserted_on": "2023-05-10 18:52:58.541336",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044650763273239,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044650763273239e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000000601242,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313490336329e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_353977746962_001-1683691399-tr",
"path": "tr/TE_156715955670_007-and-MO_353977746962_001-1683691399-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_353977746962_001-1683691399-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2020-03-16 21:44:41.554219",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"short-id": "MO_353977746962_001",
"kimid-prefix": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "353977746962",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"type": "mo",
"kimnum": "353977746962",
"version": 1,
"shortcode": "MO_353977746962",
"kimcode": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"path": "mo/MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"approved": true,
"_id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2003--Lee-B-J-Shim-J-H-Baskes-M-I--Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a MEAM potential for Al. It accurately describes the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of FCC Al, in good agreement with relevant experimental information.",
"developer": [
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/5a4ff238",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, M. I.",
"doi": "10.1103/PhysRevB.68.144112",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "oct",
"numpages": "11",
"pages": "144112",
"publisher": "American Physical Society",
"recordkey": "MO_353977746962_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semiempirical atomic potentials for the fcc metals {Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb} based on first and second nearest-neighbor modified embedded atom method",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.68.144112",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "MEAM Potential for Al developed by Lee, Shim, and Baskes (2003) v001",
"created_on": "2023-05-09 18:59:57.729064"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_353977746962_001-1683691399-tr",
"created_on": "2023-05-10 07:34:07.536310",
"dependencies": []
},
"created_on": "2023-05-10 07:34:07.536310",
"inserted_on": "2023-05-10 19:05:06.409164",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.298705279827118,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.298705279827118e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.414508186800348,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.868468599493225e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_353977746962_001-1683691402-tr",
"path": "tr/TE_586085652256_007-and-MO_353977746962_001-1683691402-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_353977746962_001-1683691402-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2020-03-16 21:44:41.322220",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"short-id": "MO_353977746962_001",
"kimid-prefix": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "353977746962",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_LeeShimBaskes_2003_Al",
"type": "mo",
"kimnum": "353977746962",
"version": 1,
"shortcode": "MO_353977746962",
"kimcode": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"path": "mo/MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"approved": true,
"_id": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2003--Lee-B-J-Shim-J-H-Baskes-M-I--Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a MEAM potential for Al. It accurately describes the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of FCC Al, in good agreement with relevant experimental information.",
"developer": [
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"dd5d6705-0e76-4a30-b37d-e53a8abcad4f",
"05936d64-2312-402a-9873-5b6799e9f6db"
],
"doi": "10.25950/5a4ff238",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"author": "Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, M. I.",
"doi": "10.1103/PhysRevB.68.144112",
"issue": "14",
"journal": "Phys. Rev. B",
"month": "oct",
"numpages": "11",
"pages": "144112",
"publisher": "American Physical Society",
"recordkey": "MO_353977746962_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Semiempirical atomic potentials for the fcc metals {Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb} based on first and second nearest-neighbor modified embedded atom method",
"url": "https://link.aps.org/doi/10.1103/PhysRevB.68.144112",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "MEAM Potential for Al developed by Lee, Shim, and Baskes (2003) v001",
"created_on": "2023-05-09 18:59:57.729064"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_353977746962_001-1683691402-tr",
"created_on": "2023-05-10 07:34:08.152309",
"dependencies": []
},
"created_on": "2023-05-10 07:34:08.152309",
"inserted_on": "2023-05-10 19:05:12.773950",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2227126136422157,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.222712613642216e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2405747745287767,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.191973184479824e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_304347095149_001-1683692611-tr",
"path": "tr/TE_201065028814_007-and-MO_304347095149_001-1683692611-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_304347095149_001-1683692611-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"short-id": "MO_304347095149_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"kimid-typecode": "mo",
"kimid-number": "304347095149",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe",
"type": "mo",
"kimnum": "304347095149",
"version": 1,
"shortcode": "MO_304347095149",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Fe.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/3b4576e4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_304347095149_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Fe"
],
"title": "MEAM Potential for the Al-Fe system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:20.091967"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_304347095149_001-1683692611-tr",
"created_on": "2023-05-10 07:34:23.640290",
"dependencies": []
},
"created_on": "2023-05-10 07:34:23.640290",
"inserted_on": "2023-05-10 19:08:02.730843",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2184560894966125,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.218456089496613e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.240574774536121,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.191973184491591e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_461927113651_001-1683692840-tr",
"path": "tr/TE_201065028814_007-and-MO_461927113651_001-1683692840-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_461927113651_001-1683692840-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
]
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2020-03-16 21:44:41.110221",
"matching-models": [
"standard-models"
]
},
"subject": {
"extended-id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"short-id": "MO_461927113651_001",
"kimid-prefix": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"kimid-typecode": "mo",
"kimid-number": "461927113651",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi",
"type": "mo",
"kimnum": "461927113651",
"version": 1,
"shortcode": "MO_461927113651",
"kimcode": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"path": "mo/MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"approved": true,
"_id": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2023-05-09 18:53:50.343770",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
]
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potential for Al-Ni.",
"developer": [
"1890a63e-f66e-4393-aab9-a9fac6eac6bc",
"b0c58d1f-5985-4323-b4bb-4b5c53d2a922",
"53e43133-8a1e-4eba-b421-baa3cfca1621"
],
"doi": "10.25950/5d4f85ba",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2023",
"source-citations": [
{
"abstract": "Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.",
"author": "Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen",
"doi": "https://doi.org/10.1016/j.commatsci.2021.110902",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
"pages": "110902",
"recordkey": "MO_461927113651_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
"volume": "201",
"year": "2022"
}
],
"species": [
"Al",
"Ni"
],
"title": "MEAM Potential for the Al-Ni system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
"created_on": "2023-05-09 19:10:23.055982"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_461927113651_001-1683692840-tr",
"created_on": "2023-05-10 07:35:09.860250",
"dependencies": []
},
"created_on": "2023-05-10 07:35:09.860250",
"inserted_on": "2023-05-10 19:14:10.894328",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050002865493298,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050002865493298e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.35998995229431,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383297392040718e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_675947402254_000-1750714977-tr",
"path": "tr/TE_156715955670_007-and-MO_675947402254_000-1750714977-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_675947402254_000-1750714977-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"short-id": "MO_675947402254_000",
"kimid-prefix": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "675947402254",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"type": "mo",
"kimnum": "675947402254",
"version": 0,
"shortcode": "MO_675947402254",
"kimcode": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"path": "mo/MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"approved": true,
"_id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
],
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2024-10-01 20:38:58.516366"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2025--Sharifi-H-Wick-C-D--Fe-Mn-Ni-Ti-Cu-Cr-Co-Al/",
"contributor-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"description": "A high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn developed using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"developer": [
"e2c101dc-1c34-40cf-ac7f-17cf3e20f1ff",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"disclaimer": "This potential is designed for the structural properties of High Entropy Alloys (HEA)s and Complex Concentrated Alloys (CCAs). The fitting procedure involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.",
"doi": "10.25950/ba85dbc3",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1946231",
"funder-identifier": "https://doi.org/10.13039/100000001",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "National Science Foundation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"author": "Sharifi, Hamid and Wick, Collin D.",
"doi": "https://doi.org/10.1016/j.commatsci.2024.113595",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Complex Concentrated Alloys, Density Functional Theory, Molecular Dynamics, New MEAM Potentials",
"pages": "113595",
"recordkey": "MO_675947402254_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025624008164",
"volume": "248",
"year": "2025"
}
],
"species": [
"Fe",
"Mn",
"Ni",
"Ti",
"Cu",
"Cr",
"Co",
"Al"
],
"title": "MEAM Potential for Fe, Mn, Ni, Ti, Cu, Cr, Co, and Al, developed by Sharifi and Wick (2025) v000",
"created_on": "2025-06-23 21:37:36.871062"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_675947402254_000-1750714977-tr",
"created_on": "2025-06-23 21:51:31.573120",
"dependencies": []
},
"created_on": "2025-06-23 21:51:31.573120",
"inserted_on": "2025-06-23 21:52:20.220503",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.734176442027092,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.734176442027092e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0211056473923605,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.840344877097483e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_675947402254_000-1750715049-tr",
"path": "tr/TE_272202056996_007-and-MO_675947402254_000-1750715049-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_675947402254_000-1750715049-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"short-id": "MO_675947402254_000",
"kimid-prefix": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "675947402254",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"type": "mo",
"kimnum": "675947402254",
"version": 0,
"shortcode": "MO_675947402254",
"kimcode": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"path": "mo/MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"approved": true,
"_id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
],
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2024-10-01 20:38:58.516366"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2025--Sharifi-H-Wick-C-D--Fe-Mn-Ni-Ti-Cu-Cr-Co-Al/",
"contributor-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"description": "A high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn developed using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"developer": [
"e2c101dc-1c34-40cf-ac7f-17cf3e20f1ff",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"disclaimer": "This potential is designed for the structural properties of High Entropy Alloys (HEA)s and Complex Concentrated Alloys (CCAs). The fitting procedure involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.",
"doi": "10.25950/ba85dbc3",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1946231",
"funder-identifier": "https://doi.org/10.13039/100000001",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "National Science Foundation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"author": "Sharifi, Hamid and Wick, Collin D.",
"doi": "https://doi.org/10.1016/j.commatsci.2024.113595",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Complex Concentrated Alloys, Density Functional Theory, Molecular Dynamics, New MEAM Potentials",
"pages": "113595",
"recordkey": "MO_675947402254_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025624008164",
"volume": "248",
"year": "2025"
}
],
"species": [
"Fe",
"Mn",
"Ni",
"Ti",
"Cu",
"Cr",
"Co",
"Al"
],
"title": "MEAM Potential for Fe, Mn, Ni, Ti, Cu, Cr, Co, and Al, developed by Sharifi and Wick (2025) v000",
"created_on": "2025-06-23 21:37:36.871062"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_675947402254_000-1750715049-tr",
"created_on": "2025-06-23 21:54:57.275428",
"dependencies": []
},
"created_on": "2025-06-23 21:54:57.275428",
"inserted_on": "2025-06-23 21:58:37.488808",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.945897579193115,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.945897579193115e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.1686908881353335,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.474625867339139e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_675947402254_000-1750715028-tr",
"path": "tr/TE_586085652256_007-and-MO_675947402254_000-1750715028-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_675947402254_000-1750715028-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"short-id": "MO_675947402254_000",
"kimid-prefix": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "675947402254",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"type": "mo",
"kimnum": "675947402254",
"version": 0,
"shortcode": "MO_675947402254",
"kimcode": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"path": "mo/MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"approved": true,
"_id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
],
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2024-10-01 20:38:58.516366"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2025--Sharifi-H-Wick-C-D--Fe-Mn-Ni-Ti-Cu-Cr-Co-Al/",
"contributor-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"description": "A high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn developed using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"developer": [
"e2c101dc-1c34-40cf-ac7f-17cf3e20f1ff",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"disclaimer": "This potential is designed for the structural properties of High Entropy Alloys (HEA)s and Complex Concentrated Alloys (CCAs). The fitting procedure involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.",
"doi": "10.25950/ba85dbc3",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1946231",
"funder-identifier": "https://doi.org/10.13039/100000001",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "National Science Foundation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"author": "Sharifi, Hamid and Wick, Collin D.",
"doi": "https://doi.org/10.1016/j.commatsci.2024.113595",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Complex Concentrated Alloys, Density Functional Theory, Molecular Dynamics, New MEAM Potentials",
"pages": "113595",
"recordkey": "MO_675947402254_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025624008164",
"volume": "248",
"year": "2025"
}
],
"species": [
"Fe",
"Mn",
"Ni",
"Ti",
"Cu",
"Cr",
"Co",
"Al"
],
"title": "MEAM Potential for Fe, Mn, Ni, Ti, Cu, Cr, Co, and Al, developed by Sharifi and Wick (2025) v000",
"created_on": "2025-06-23 21:37:36.871062"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_675947402254_000-1750715028-tr",
"created_on": "2025-06-23 21:57:08.022448",
"dependencies": []
},
"created_on": "2025-06-23 21:57:08.022448",
"inserted_on": "2025-06-23 22:10:33.722996",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2641670927405357,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.264167092740536e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3159790021970714,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.312784076154782e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_675947402254_000-1750715090-tr",
"path": "tr/TE_201065028814_007-and-MO_675947402254_000-1750715090-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_675947402254_000-1750715090-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"short-id": "MO_675947402254_000",
"kimid-prefix": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "675947402254",
"kimid-version": "000",
"kimid-version-as-integer": 0,
"name": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl",
"type": "mo",
"kimnum": "675947402254",
"version": 0,
"shortcode": "MO_675947402254",
"kimcode": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"path": "mo/MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"approved": true,
"_id": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "MEAM_LAMMPS__MD_249792265679_002",
"short-id": "MD_249792265679_002",
"kimid-prefix": "MEAM_LAMMPS",
"kimid-typecode": "md",
"kimid-number": "249792265679",
"kimid-version": "002",
"kimid-version-as-integer": 2,
"name": "MEAM_LAMMPS",
"type": "md",
"kimnum": "249792265679",
"version": 2,
"shortcode": "MD_249792265679",
"kimcode": "MEAM_LAMMPS__MD_249792265679_002",
"path": "md/MEAM_LAMMPS__MD_249792265679_002",
"approved": true,
"_id": "MEAM_LAMMPS__MD_249792265679_002",
"makeable": true,
"driver": true,
"content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org",
"contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)",
"developer": [
"553f9aa4-98a2-477b-852f-a65cd9e1ace3",
"05936d64-2312-402a-9873-5b6799e9f6db",
"6ee0e203-4072-42b5-97a0-cf937edf5de8",
"d5c826b2-1048-431c-bab6-0347f1c80c45",
"98b95738-bd12-4464-9ed8-862e8be644e9",
"f15f5ddf-8896-4f23-a4de-d96898caab64",
"c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e",
"57339548-c8c4-4b8b-a24b-6cecf2787096",
"8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2",
"d08eaec4-2289-4e6a-9fc7-c28d98c4156f",
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"a00983fc-9660-4769-82b0-5b90133a74be"
],
"doi": "10.25950/ee5eba52",
"domain": "openkim.org",
"executables": [],
"implementer": [
"f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"a8c5e51f-f163-4842-b527-9ac69c3d33e2",
"0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4",
"27a42ac6-f00e-42a8-a1d3-54851ab2d08d",
"d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b",
"44969c60-361d-4f11-87b8-6a5e35597d34",
"741dc3be-59fb-4e5b-8653-c63be9d4ee5d",
"e632a391-ea42-4bf6-8737-e71c296a067a"
],
"kim-api-version": "2.2",
"maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77",
"publication-year": "2023",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/spline"
},
{
"compatibility": "full",
"simulator-name": "LAMMPS",
"simulator-potential": "meam/sw/spline"
}
],
"source-citations": [
{
"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.",
"doi": "10.1103/PhysRevB.40.6085",
"journal": "Phys. Rev. B",
"pages": "6085--6100",
"recordkey": "MD_249792265679_002a",
"recordtype": "article",
"title": "Semiempirical modified embedded-atom potentials for silicon and germanium",
"volume": "40",
"year": "1989"
},
{
"author": "Baskes, M.I.",
"doi": "10.1103/PhysRevB.46.2727",
"journal": "Phys. Rev. B",
"pages": "2727--2742",
"recordkey": "MD_249792265679_002b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Modified embedded-atom potentials for cubic materials and impurities",
"volume": "46",
"year": "1992"
},
{
"author": "Lee, B.J. and Baskes, M.I.",
"doi": "10.1103/PhysRevB.62.8564",
"journal": "Phys. Rev. B",
"pages": "8564--8567",
"recordkey": "MD_249792265679_002c",
"recordtype": "article",
"title": "Second nearest-neighbor modified embedded-atom-method potential",
"volume": "62",
"year": "2000"
},
{
"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.",
"doi": "10.1088/0965-0393/8/6/305",
"journal": "Model. Simul. Mat. Sci. Eng",
"pages": "825--841",
"recordkey": "MD_249792265679_002d",
"recordtype": "article",
"title": "Highly optimized empirical potential model of silicon",
"volume": "8",
"year": "2000"
}
],
"title": "The modified embedded atom method (MEAM) potential v002",
"created_on": "2024-10-01 20:38:58.516366"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2025--Sharifi-H-Wick-C-D--Fe-Mn-Ni-Ti-Cu-Cr-Co-Al/",
"contributor-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"description": "A high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn developed using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"developer": [
"e2c101dc-1c34-40cf-ac7f-17cf3e20f1ff",
"3db3990f-2c6f-44a1-bbb6-d2ade133788c"
],
"disclaimer": "This potential is designed for the structural properties of High Entropy Alloys (HEA)s and Complex Concentrated Alloys (CCAs). The fitting procedure involved developing all included unary, binary and ternary systems so it can be used for any alloy subset. This potential focuses on the structural analysis of alloys including shear strength and elastic constants, dislocation dynamics and their impact on alloy strength, and the analysis of defect effects, such as voids, on material properties. However, the potential was not optimized for temperature-dependent properties and was not fit to density, thermal expansion coefficients, or thermal conductivity data.",
"doi": "10.25950/ba85dbc3",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1946231",
"funder-identifier": "https://doi.org/10.13039/100000001",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "National Science Foundation",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "66443d60-a76c-472c-987e-dd80fde07aae",
"model-driver": "MEAM_LAMMPS__MD_249792265679_002",
"potential-type": "meam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.",
"author": "Sharifi, Hamid and Wick, Collin D.",
"doi": "https://doi.org/10.1016/j.commatsci.2024.113595",
"issn": "0927-0256",
"journal": "Computational Materials Science",
"keywords": "Complex Concentrated Alloys, Density Functional Theory, Molecular Dynamics, New MEAM Potentials",
"pages": "113595",
"recordkey": "MO_675947402254_000a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn",
"url": "https://www.sciencedirect.com/science/article/pii/S0927025624008164",
"volume": "248",
"year": "2025"
}
],
"species": [
"Fe",
"Mn",
"Ni",
"Ti",
"Cu",
"Cr",
"Co",
"Al"
],
"title": "MEAM Potential for Fe, Mn, Ni, Ti, Cu, Cr, Co, and Al, developed by Sharifi and Wick (2025) v000",
"created_on": "2025-06-23 21:37:36.871062"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_675947402254_000-1750715090-tr",
"created_on": "2025-06-23 21:57:08.783459",
"dependencies": []
},
"created_on": "2025-06-23 21:57:08.783459",
"inserted_on": "2025-06-23 22:10:47.515793",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.032082758843899,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.032082758843899e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.360000001086054,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.38331349198005e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_800509458712_003-1750889959-tr",
"path": "tr/TE_156715955670_007-and-MO_800509458712_003-1750889959-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_800509458712_003-1750889959-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"short-id": "MO_800509458712_003",
"kimid-prefix": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "800509458712",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "800509458712",
"version": 3,
"shortcode": "MO_800509458712",
"kimcode": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"path": "mo/EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"short-id": "MD_853402641673_003",
"kimid-prefix": "EAM_CubicNaturalSpline",
"kimid-typecode": "md",
"kimid-number": "853402641673",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline",
"type": "md",
"kimnum": "853402641673",
"version": 3,
"shortcode": "MD_853402641673",
"kimcode": "EAM_CubicNaturalSpline__MD_853402641673_003",
"path": "md/EAM_CubicNaturalSpline__MD_853402641673_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for EAM and Finnis Sinclair potentials (the type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses cubic natural splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/dd8fa62b",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_853402641673_003a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v003",
"created_on": "2025-06-20 18:16:06.628299"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the training set.",
"doi": "10.25950/32e7bb9c",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_CubicNaturalSpline__MD_853402641673_003",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_800509458712_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-23 21:37:46.051179"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_800509458712_003-1750889959-tr",
"created_on": "2025-06-25 22:28:10.161432",
"dependencies": []
},
"created_on": "2025-06-25 22:28:10.161432",
"inserted_on": "2025-06-25 22:28:10.976230",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7547730430960655,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754773043096066e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0057588310016015,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.81575656646992e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_800509458712_003-1750889959-tr",
"path": "tr/TE_272202056996_007-and-MO_800509458712_003-1750889959-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_800509458712_003-1750889959-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"short-id": "MO_800509458712_003",
"kimid-prefix": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "800509458712",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "800509458712",
"version": 3,
"shortcode": "MO_800509458712",
"kimcode": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"path": "mo/EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"short-id": "MD_853402641673_003",
"kimid-prefix": "EAM_CubicNaturalSpline",
"kimid-typecode": "md",
"kimid-number": "853402641673",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline",
"type": "md",
"kimnum": "853402641673",
"version": 3,
"shortcode": "MD_853402641673",
"kimcode": "EAM_CubicNaturalSpline__MD_853402641673_003",
"path": "md/EAM_CubicNaturalSpline__MD_853402641673_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for EAM and Finnis Sinclair potentials (the type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses cubic natural splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/dd8fa62b",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_853402641673_003a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v003",
"created_on": "2025-06-20 18:16:06.628299"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the training set.",
"doi": "10.25950/32e7bb9c",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_CubicNaturalSpline__MD_853402641673_003",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_800509458712_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-23 21:37:46.051179"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_800509458712_003-1750889959-tr",
"created_on": "2025-06-25 22:28:11.838459",
"dependencies": []
},
"created_on": "2025-06-25 22:28:11.838459",
"inserted_on": "2025-06-25 22:28:39.182458",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.99829987436533,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.99829987436533e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4887500754847798,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.98741721880745e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_800509458712_003-1750889957-tr",
"path": "tr/TE_586085652256_007-and-MO_800509458712_003-1750889957-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_800509458712_003-1750889957-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"short-id": "MO_800509458712_003",
"kimid-prefix": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "800509458712",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "800509458712",
"version": 3,
"shortcode": "MO_800509458712",
"kimcode": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"path": "mo/EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"short-id": "MD_853402641673_003",
"kimid-prefix": "EAM_CubicNaturalSpline",
"kimid-typecode": "md",
"kimid-number": "853402641673",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline",
"type": "md",
"kimnum": "853402641673",
"version": 3,
"shortcode": "MD_853402641673",
"kimcode": "EAM_CubicNaturalSpline__MD_853402641673_003",
"path": "md/EAM_CubicNaturalSpline__MD_853402641673_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for EAM and Finnis Sinclair potentials (the type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses cubic natural splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/dd8fa62b",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_853402641673_003a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v003",
"created_on": "2025-06-20 18:16:06.628299"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the training set.",
"doi": "10.25950/32e7bb9c",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_CubicNaturalSpline__MD_853402641673_003",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_800509458712_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-23 21:37:46.051179"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_800509458712_003-1750889957-tr",
"created_on": "2025-06-25 22:28:13.820490",
"dependencies": []
},
"created_on": "2025-06-25 22:28:13.820490",
"inserted_on": "2025-06-25 22:29:06.563043",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.147477313876152,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.147477313876152e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.307015869285276,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298423554036068e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_800509458712_003-1750889959-tr",
"path": "tr/TE_201065028814_007-and-MO_800509458712_003-1750889959-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_800509458712_003-1750889959-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"short-id": "MO_800509458712_003",
"kimid-prefix": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "800509458712",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "800509458712",
"version": 3,
"shortcode": "MO_800509458712",
"kimcode": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"path": "mo/EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"short-id": "MD_853402641673_003",
"kimid-prefix": "EAM_CubicNaturalSpline",
"kimid-typecode": "md",
"kimid-number": "853402641673",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_CubicNaturalSpline",
"type": "md",
"kimnum": "853402641673",
"version": 3,
"shortcode": "MD_853402641673",
"kimcode": "EAM_CubicNaturalSpline__MD_853402641673_003",
"path": "md/EAM_CubicNaturalSpline__MD_853402641673_003",
"approved": true,
"_id": "EAM_CubicNaturalSpline__MD_853402641673_003",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for EAM and Finnis Sinclair potentials (the type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses cubic natural splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/dd8fa62b",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_853402641673_003a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v003",
"created_on": "2025-06-20 18:16:06.628299"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the training set.",
"doi": "10.25950/32e7bb9c",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_CubicNaturalSpline__MD_853402641673_003",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_800509458712_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-23 21:37:46.051179"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_800509458712_003-1750889959-tr",
"created_on": "2025-06-25 22:28:20.705598",
"dependencies": []
},
"created_on": "2025-06-25 22:28:20.705598",
"inserted_on": "2025-06-25 22:31:28.815824",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.998300194740295,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.998300194740295e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4887500759128907,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.987417219493359e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_781138671863_003-1750958088-tr",
"path": "tr/TE_586085652256_007-and-MO_781138671863_003-1750958088-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_781138671863_003-1750958088-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"short-id": "MO_781138671863_003",
"kimid-prefix": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "781138671863",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "781138671863",
"version": 3,
"shortcode": "MO_781138671863",
"kimcode": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"path": "mo/EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"approved": true,
"_id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"short-id": "MD_029719603993_004",
"kimid-prefix": "EAM_QuinticHermiteSpline",
"kimid-typecode": "md",
"kimid-number": "029719603993",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticHermiteSpline",
"type": "md",
"kimnum": "029719603993",
"version": 4,
"shortcode": "MD_029719603993",
"kimcode": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"path": "md/EAM_QuinticHermiteSpline__MD_029719603993_004",
"approved": true,
"_id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic Hermite splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/2e4eb67f",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_029719603993_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver with quintic Hermite spline interpolation v004",
"created_on": "2025-06-20 18:16:01.384248"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/882bf883",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_781138671863_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (quintic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-24 17:17:17.312233"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_781138671863_003-1750958088-tr",
"created_on": "2025-06-26 18:08:40.843636",
"dependencies": []
},
"created_on": "2025-06-26 18:08:40.843636",
"inserted_on": "2025-06-26 18:27:41.789718",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.032082498073578,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.032082498073578e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000011022133,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.38331349200594e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_781138671863_003-1750958090-tr",
"path": "tr/TE_156715955670_007-and-MO_781138671863_003-1750958090-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_781138671863_003-1750958090-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"short-id": "MO_781138671863_003",
"kimid-prefix": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "781138671863",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "781138671863",
"version": 3,
"shortcode": "MO_781138671863",
"kimcode": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"path": "mo/EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"approved": true,
"_id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"short-id": "MD_029719603993_004",
"kimid-prefix": "EAM_QuinticHermiteSpline",
"kimid-typecode": "md",
"kimid-number": "029719603993",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticHermiteSpline",
"type": "md",
"kimnum": "029719603993",
"version": 4,
"shortcode": "MD_029719603993",
"kimcode": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"path": "md/EAM_QuinticHermiteSpline__MD_029719603993_004",
"approved": true,
"_id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic Hermite splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/2e4eb67f",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_029719603993_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver with quintic Hermite spline interpolation v004",
"created_on": "2025-06-20 18:16:01.384248"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/882bf883",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_781138671863_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (quintic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-24 17:17:17.312233"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_781138671863_003-1750958090-tr",
"created_on": "2025-06-26 18:08:38.789608",
"dependencies": []
},
"created_on": "2025-06-26 18:08:38.789608",
"inserted_on": "2025-06-26 18:28:09.058136",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.754773423075676,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754773423075676e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.005758783557066,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.815756490455394e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_781138671863_003-1750958090-tr",
"path": "tr/TE_272202056996_007-and-MO_781138671863_003-1750958090-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_781138671863_003-1750958090-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"short-id": "MO_781138671863_003",
"kimid-prefix": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "781138671863",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "781138671863",
"version": 3,
"shortcode": "MO_781138671863",
"kimcode": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"path": "mo/EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"approved": true,
"_id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"short-id": "MD_029719603993_004",
"kimid-prefix": "EAM_QuinticHermiteSpline",
"kimid-typecode": "md",
"kimid-number": "029719603993",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticHermiteSpline",
"type": "md",
"kimnum": "029719603993",
"version": 4,
"shortcode": "MD_029719603993",
"kimcode": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"path": "md/EAM_QuinticHermiteSpline__MD_029719603993_004",
"approved": true,
"_id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic Hermite splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/2e4eb67f",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_029719603993_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver with quintic Hermite spline interpolation v004",
"created_on": "2025-06-20 18:16:01.384248"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/882bf883",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_781138671863_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (quintic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-24 17:17:17.312233"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_781138671863_003-1750958090-tr",
"created_on": "2025-06-26 18:08:29.376481",
"dependencies": []
},
"created_on": "2025-06-26 18:08:29.376481",
"inserted_on": "2025-06-26 18:31:20.897574",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1474772095680237,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.147477209568024e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3070158735254136,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298423560829517e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_781138671863_003-1750958090-tr",
"path": "tr/TE_201065028814_007-and-MO_781138671863_003-1750958090-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_781138671863_003-1750958090-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"short-id": "MO_781138671863_003",
"kimid-prefix": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "781138671863",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "781138671863",
"version": 3,
"shortcode": "MO_781138671863",
"kimcode": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"path": "mo/EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"approved": true,
"_id": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"short-id": "MD_029719603993_004",
"kimid-prefix": "EAM_QuinticHermiteSpline",
"kimid-typecode": "md",
"kimid-number": "029719603993",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticHermiteSpline",
"type": "md",
"kimnum": "029719603993",
"version": 4,
"shortcode": "MD_029719603993",
"kimcode": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"path": "md/EAM_QuinticHermiteSpline__MD_029719603993_004",
"approved": true,
"_id": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic Hermite splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/2e4eb67f",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_029719603993_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver with quintic Hermite spline interpolation v004",
"created_on": "2025-06-20 18:16:01.384248"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/882bf883",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticHermiteSpline__MD_029719603993_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_781138671863_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (quintic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-06-24 17:17:17.312233"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_781138671863_003-1750958090-tr",
"created_on": "2025-06-26 23:20:34.710823",
"dependencies": []
},
"created_on": "2025-06-26 23:20:34.710823",
"inserted_on": "2025-06-26 23:25:53.086323",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.754773370921612,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754773370921612e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0057588190055142,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.81575654725007e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_450093727396_003-1751736862-tr",
"path": "tr/TE_272202056996_007-and-MO_450093727396_003-1751736862-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_450093727396_003-1751736862-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"short-id": "MO_450093727396_003",
"kimid-prefix": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "450093727396",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "450093727396",
"version": 3,
"shortcode": "MO_450093727396",
"kimcode": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"path": "mo/EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"approved": true,
"_id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"short-id": "MD_532469991695_004",
"kimid-prefix": "EAM_QuinticClampedSpline",
"kimid-typecode": "md",
"kimid-number": "532469991695",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticClampedSpline",
"type": "md",
"kimnum": "532469991695",
"version": 4,
"shortcode": "MD_532469991695",
"kimcode": "EAM_QuinticClampedSpline__MD_532469991695_004",
"path": "md/EAM_QuinticClampedSpline__MD_532469991695_004",
"approved": true,
"_id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/aa26df69",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_532469991695_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v004",
"created_on": "2025-07-05 17:32:47.682163"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/f4c865a4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticClampedSpline__MD_532469991695_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_450093727396_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (clamped quintic tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-07-05 17:32:49.535188"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_450093727396_003-1751736862-tr",
"created_on": "2025-07-05 17:49:15.060773",
"dependencies": []
},
"created_on": "2025-07-05 17:49:15.060773",
"inserted_on": "2025-07-05 17:49:51.582810",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.03208290040493,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.03208290040493e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000012955142,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313492315642e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_450093727396_003-1751736863-tr",
"path": "tr/TE_156715955670_007-and-MO_450093727396_003-1751736863-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_450093727396_003-1751736863-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"short-id": "MO_450093727396_003",
"kimid-prefix": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "450093727396",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "450093727396",
"version": 3,
"shortcode": "MO_450093727396",
"kimcode": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"path": "mo/EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"approved": true,
"_id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"short-id": "MD_532469991695_004",
"kimid-prefix": "EAM_QuinticClampedSpline",
"kimid-typecode": "md",
"kimid-number": "532469991695",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticClampedSpline",
"type": "md",
"kimnum": "532469991695",
"version": 4,
"shortcode": "MD_532469991695",
"kimcode": "EAM_QuinticClampedSpline__MD_532469991695_004",
"path": "md/EAM_QuinticClampedSpline__MD_532469991695_004",
"approved": true,
"_id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/aa26df69",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_532469991695_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v004",
"created_on": "2025-07-05 17:32:47.682163"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/f4c865a4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticClampedSpline__MD_532469991695_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_450093727396_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (clamped quintic tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-07-05 17:32:49.535188"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_450093727396_003-1751736863-tr",
"created_on": "2025-07-05 17:49:19.455804",
"dependencies": []
},
"created_on": "2025-07-05 17:49:19.455804",
"inserted_on": "2025-07-05 17:51:11.963255",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.998299852013588,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.998299852013588e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4887500764977526,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.987417220430412e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_450093727396_003-1751736860-tr",
"path": "tr/TE_586085652256_007-and-MO_450093727396_003-1751736860-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_450093727396_003-1751736860-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"short-id": "MO_450093727396_003",
"kimid-prefix": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "450093727396",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "450093727396",
"version": 3,
"shortcode": "MO_450093727396",
"kimcode": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"path": "mo/EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"approved": true,
"_id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"short-id": "MD_532469991695_004",
"kimid-prefix": "EAM_QuinticClampedSpline",
"kimid-typecode": "md",
"kimid-number": "532469991695",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticClampedSpline",
"type": "md",
"kimnum": "532469991695",
"version": 4,
"shortcode": "MD_532469991695",
"kimcode": "EAM_QuinticClampedSpline__MD_532469991695_004",
"path": "md/EAM_QuinticClampedSpline__MD_532469991695_004",
"approved": true,
"_id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/aa26df69",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_532469991695_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v004",
"created_on": "2025-07-05 17:32:47.682163"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/f4c865a4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticClampedSpline__MD_532469991695_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_450093727396_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (clamped quintic tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-07-05 17:32:49.535188"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_450093727396_003-1751736860-tr",
"created_on": "2025-07-05 17:49:47.088003",
"dependencies": []
},
"created_on": "2025-07-05 17:49:47.088003",
"inserted_on": "2025-07-05 17:57:48.031798",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.147477313876152,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.147477313876152e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.307015865092353,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298423547318264e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_450093727396_003-1751736863-tr",
"path": "tr/TE_201065028814_007-and-MO_450093727396_003-1751736863-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_450093727396_003-1751736863-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"short-id": "MO_450093727396_003",
"kimid-prefix": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"kimid-typecode": "mo",
"kimid-number": "450093727396",
"kimid-version": "003",
"kimid-version-as-integer": 3,
"name": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al",
"type": "mo",
"kimnum": "450093727396",
"version": 3,
"shortcode": "MO_450093727396",
"kimcode": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"path": "mo/EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"approved": true,
"_id": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"short-id": "MD_532469991695_004",
"kimid-prefix": "EAM_QuinticClampedSpline",
"kimid-typecode": "md",
"kimid-number": "532469991695",
"kimid-version": "004",
"kimid-version-as-integer": 4,
"name": "EAM_QuinticClampedSpline",
"type": "md",
"kimnum": "532469991695",
"version": 4,
"shortcode": "MD_532469991695",
"kimcode": "EAM_QuinticClampedSpline__MD_532469991695_004",
"path": "md/EAM_QuinticClampedSpline__MD_532469991695_004",
"approved": true,
"_id": "EAM_QuinticClampedSpline__MD_532469991695_004",
"makeable": true,
"driver": true,
"contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits.",
"developer": [
"5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"360c0aed-48ce-45f6-ba13-337f12a531e8",
"b645a915-d1fa-4155-a3da-65469f990011",
"f024c683-cd56-4c2a-834f-f3c1b97c73d6"
],
"doi": "10.25950/aa26df69",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
"doi": "10.1088/0965-0393/23/7/074008",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "7",
"pages": "074008",
"recordkey": "MD_532469991695_004a",
"recordtype": "article",
"title": "Interpolation effects in tabulated interatomic potentials",
"volume": "23",
"year": "2015"
}
],
"title": "EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v004",
"created_on": "2025-07-05 17:32:47.682163"
},
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the \"force-matching method\", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.",
"developer": [
"a06bd57f-1d98-4603-8617-926cfac4bf9f",
"709909da-42d0-4f42-9878-5c92d5ef7176"
],
"disclaimer": "By design, this potential is not expected to be accurate for geometries with extremely low coordination -- such as small molecules -- which were not included in the input set.",
"doi": "10.25950/f4c865a4",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"model-driver": "EAM_QuinticClampedSpline__MD_532469991695_004",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "F. Ercolessi and J. B. Adams",
"doi": "10.1209/0295-5075/26/8/005",
"journal": "Europhysics Letters",
"number": "8",
"pages": "583",
"recordkey": "MO_450093727396_003a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
"volume": "26",
"year": "1994"
}
],
"species": [
"Al"
],
"title": "EAM potential (clamped quintic tabulation) for Al developed by Ercolessi and Adams (1994) v003",
"created_on": "2025-07-05 17:32:49.535188"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_003",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_450093727396_003-1751736863-tr",
"created_on": "2025-07-05 17:55:40.992891",
"dependencies": []
},
"created_on": "2025-07-05 17:55:40.992891",
"inserted_on": "2025-07-05 18:02:00.032069",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.251507133245468,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.251507133245468e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2864791781168488,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.265520147306339e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_986439208975_001-1751905980-tr",
"path": "tr/TE_201065028814_007-and-MO_986439208975_001-1751905980-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_986439208975_001-1751905980-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"short-id": "MO_986439208975_001",
"kimid-prefix": "EAM_Dynamo_VoterChen_1993_Al",
"kimid-typecode": "mo",
"kimid-number": "986439208975",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_VoterChen_1993_Al",
"type": "mo",
"kimnum": "986439208975",
"version": 1,
"shortcode": "MO_986439208975",
"kimcode": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"path": "mo/EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"approved": true,
"_id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Parameters for the embedded atom method (EAM) potential for Al developed at the Los Alamos National Laboratory. This is one of a set of seven parameterizations for the fcc metals Ni, Pd, Pt, Cu, Ag, Au, and Al. The approach used is to seek the best possible fit to experimental data, relying on the physical underpinnings of the EAM functional form to give a potential that is reasonable in other parts of configuration space. This empirical approach, while perhaps less satisfying than attempting to derive functional shapes from first principles, has worked quite well and has contributed to the widespread use of EAM for metal and alloy simulations. The particular procedure we follow is exactly the one reported for Ni and Al by Voter and Chen (1987).",
"developer": [
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"bf54743a-17c6-4ba1-b553-b045e143b071"
],
"doi": "10.25950/f4fd95ee",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "W-7405-36",
"funder-identifier": "https://doi.org/10.13039/100000015",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "U.S. Department of Energy",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Voter, A. F.",
"institution": "Los Alamos National Laboratory",
"number": "LA-UR 93-3901",
"recordkey": "MO_986439208975_001a",
"recordprimary": "recordprimary",
"recordtype": "techreport",
"title": "Embedded {A}tom {M}ethod potentials for seven {FCC} metals: {Ni}, {Pd}, {Pt}, {Cu}, {Ag}, {Au}, and {Al}",
"year": "1993"
},
{
"author": "Voter, Arthur F. and Chen, Shao Ping",
"booktitle": "Mat. Res. Soc. Symp. Proc",
"note": "Winter MRS Meeting, Boston, MA, December 1986",
"organization": "Materials Research Society",
"pages": "175",
"recordkey": "MO_986439208975_001b",
"recordtype": "inproceedings",
"title": "Accurate Interatomic Potentials for {Ni}, {Al}, and {Ni}$_3${Al}",
"volume": "82",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EAM potential for Al developed by Voter and Chen (1993) v001",
"created_on": "2025-06-24 17:18:02.067861"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_986439208975_001-1751905980-tr",
"created_on": "2025-07-07 16:38:03.227980",
"dependencies": []
},
"created_on": "2025-07-07 16:38:03.227980",
"inserted_on": "2025-07-07 16:49:47.175255",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0498353242874146,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049835324287415e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359997206208854,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383309014093105e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_986439208975_001-1751905980-tr",
"path": "tr/TE_156715955670_007-and-MO_986439208975_001-1751905980-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_986439208975_001-1751905980-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"short-id": "MO_986439208975_001",
"kimid-prefix": "EAM_Dynamo_VoterChen_1993_Al",
"kimid-typecode": "mo",
"kimid-number": "986439208975",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_VoterChen_1993_Al",
"type": "mo",
"kimnum": "986439208975",
"version": 1,
"shortcode": "MO_986439208975",
"kimcode": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"path": "mo/EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"approved": true,
"_id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Parameters for the embedded atom method (EAM) potential for Al developed at the Los Alamos National Laboratory. This is one of a set of seven parameterizations for the fcc metals Ni, Pd, Pt, Cu, Ag, Au, and Al. The approach used is to seek the best possible fit to experimental data, relying on the physical underpinnings of the EAM functional form to give a potential that is reasonable in other parts of configuration space. This empirical approach, while perhaps less satisfying than attempting to derive functional shapes from first principles, has worked quite well and has contributed to the widespread use of EAM for metal and alloy simulations. The particular procedure we follow is exactly the one reported for Ni and Al by Voter and Chen (1987).",
"developer": [
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"bf54743a-17c6-4ba1-b553-b045e143b071"
],
"doi": "10.25950/f4fd95ee",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "W-7405-36",
"funder-identifier": "https://doi.org/10.13039/100000015",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "U.S. Department of Energy",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Voter, A. F.",
"institution": "Los Alamos National Laboratory",
"number": "LA-UR 93-3901",
"recordkey": "MO_986439208975_001a",
"recordprimary": "recordprimary",
"recordtype": "techreport",
"title": "Embedded {A}tom {M}ethod potentials for seven {FCC} metals: {Ni}, {Pd}, {Pt}, {Cu}, {Ag}, {Au}, and {Al}",
"year": "1993"
},
{
"author": "Voter, Arthur F. and Chen, Shao Ping",
"booktitle": "Mat. Res. Soc. Symp. Proc",
"note": "Winter MRS Meeting, Boston, MA, December 1986",
"organization": "Materials Research Society",
"pages": "175",
"recordkey": "MO_986439208975_001b",
"recordtype": "inproceedings",
"title": "Accurate Interatomic Potentials for {Ni}, {Al}, and {Ni}$_3${Al}",
"volume": "82",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EAM potential for Al developed by Voter and Chen (1993) v001",
"created_on": "2025-06-24 17:18:02.067861"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_986439208975_001-1751905980-tr",
"created_on": "2025-07-07 16:39:54.462219",
"dependencies": []
},
"created_on": "2025-07-07 16:39:54.462219",
"inserted_on": "2025-07-07 16:55:32.271177",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.772187866270542,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.772187866270542e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.70648553939455,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.336267891476834e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_986439208975_001-1751905975-tr",
"path": "tr/TE_586085652256_007-and-MO_986439208975_001-1751905975-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_986439208975_001-1751905975-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"short-id": "MO_986439208975_001",
"kimid-prefix": "EAM_Dynamo_VoterChen_1993_Al",
"kimid-typecode": "mo",
"kimid-number": "986439208975",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_VoterChen_1993_Al",
"type": "mo",
"kimnum": "986439208975",
"version": 1,
"shortcode": "MO_986439208975",
"kimcode": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"path": "mo/EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"approved": true,
"_id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Parameters for the embedded atom method (EAM) potential for Al developed at the Los Alamos National Laboratory. This is one of a set of seven parameterizations for the fcc metals Ni, Pd, Pt, Cu, Ag, Au, and Al. The approach used is to seek the best possible fit to experimental data, relying on the physical underpinnings of the EAM functional form to give a potential that is reasonable in other parts of configuration space. This empirical approach, while perhaps less satisfying than attempting to derive functional shapes from first principles, has worked quite well and has contributed to the widespread use of EAM for metal and alloy simulations. The particular procedure we follow is exactly the one reported for Ni and Al by Voter and Chen (1987).",
"developer": [
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"bf54743a-17c6-4ba1-b553-b045e143b071"
],
"doi": "10.25950/f4fd95ee",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "W-7405-36",
"funder-identifier": "https://doi.org/10.13039/100000015",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "U.S. Department of Energy",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Voter, A. F.",
"institution": "Los Alamos National Laboratory",
"number": "LA-UR 93-3901",
"recordkey": "MO_986439208975_001a",
"recordprimary": "recordprimary",
"recordtype": "techreport",
"title": "Embedded {A}tom {M}ethod potentials for seven {FCC} metals: {Ni}, {Pd}, {Pt}, {Cu}, {Ag}, {Au}, and {Al}",
"year": "1993"
},
{
"author": "Voter, Arthur F. and Chen, Shao Ping",
"booktitle": "Mat. Res. Soc. Symp. Proc",
"note": "Winter MRS Meeting, Boston, MA, December 1986",
"organization": "Materials Research Society",
"pages": "175",
"recordkey": "MO_986439208975_001b",
"recordtype": "inproceedings",
"title": "Accurate Interatomic Potentials for {Ni}, {Al}, and {Ni}$_3${Al}",
"volume": "82",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EAM potential for Al developed by Voter and Chen (1993) v001",
"created_on": "2025-06-24 17:18:02.067861"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_986439208975_001-1751905975-tr",
"created_on": "2025-07-07 16:40:02.882313",
"dependencies": []
},
"created_on": "2025-07-07 16:40:02.882313",
"inserted_on": "2025-07-07 16:58:13.674717",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6990629136562347,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.699062913656235e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2220117660054384,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.162231965966988e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_986439208975_001-1751905980-tr",
"path": "tr/TE_272202056996_007-and-MO_986439208975_001-1751905980-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_986439208975_001-1751905980-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"short-id": "MO_986439208975_001",
"kimid-prefix": "EAM_Dynamo_VoterChen_1993_Al",
"kimid-typecode": "mo",
"kimid-number": "986439208975",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_VoterChen_1993_Al",
"type": "mo",
"kimnum": "986439208975",
"version": 1,
"shortcode": "MO_986439208975",
"kimcode": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"path": "mo/EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"approved": true,
"_id": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "Parameters for the embedded atom method (EAM) potential for Al developed at the Los Alamos National Laboratory. This is one of a set of seven parameterizations for the fcc metals Ni, Pd, Pt, Cu, Ag, Au, and Al. The approach used is to seek the best possible fit to experimental data, relying on the physical underpinnings of the EAM functional form to give a potential that is reasonable in other parts of configuration space. This empirical approach, while perhaps less satisfying than attempting to derive functional shapes from first principles, has worked quite well and has contributed to the widespread use of EAM for metal and alloy simulations. The particular procedure we follow is exactly the one reported for Ni and Al by Voter and Chen (1987).",
"developer": [
"cce68d90-29c8-48fa-a6fd-f806fa6d0f76",
"bf54743a-17c6-4ba1-b553-b045e143b071"
],
"doi": "10.25950/f4fd95ee",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "W-7405-36",
"funder-identifier": "https://doi.org/10.13039/100000015",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "U.S. Department of Energy",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.3",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Voter, A. F.",
"institution": "Los Alamos National Laboratory",
"number": "LA-UR 93-3901",
"recordkey": "MO_986439208975_001a",
"recordprimary": "recordprimary",
"recordtype": "techreport",
"title": "Embedded {A}tom {M}ethod potentials for seven {FCC} metals: {Ni}, {Pd}, {Pt}, {Cu}, {Ag}, {Au}, and {Al}",
"year": "1993"
},
{
"author": "Voter, Arthur F. and Chen, Shao Ping",
"booktitle": "Mat. Res. Soc. Symp. Proc",
"note": "Winter MRS Meeting, Boston, MA, December 1986",
"organization": "Materials Research Society",
"pages": "175",
"recordkey": "MO_986439208975_001b",
"recordtype": "inproceedings",
"title": "Accurate Interatomic Potentials for {Ni}, {Al}, and {Ni}$_3${Al}",
"volume": "82",
"year": "1987"
}
],
"species": [
"Al"
],
"title": "EAM potential for Al developed by Voter and Chen (1993) v001",
"created_on": "2025-06-24 17:18:02.067861"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_VoterChen_1993_Al__MO_986439208975_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_986439208975_001-1751905980-tr",
"created_on": "2025-07-07 16:40:04.831334",
"dependencies": []
},
"created_on": "2025-07-07 16:40:04.831334",
"inserted_on": "2025-07-07 16:58:54.401743",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2191120088100433,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.219112008810043e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.301618390418878,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.289775839513816e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_942551040047_006-1751983580-tr",
"path": "tr/TE_201065028814_007-and-MO_942551040047_006-1751983580-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_942551040047_006-1751983580-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"short-id": "MO_942551040047_006",
"kimid-prefix": "EAM_Dynamo_CaiYe_1996_AlCu",
"kimid-typecode": "mo",
"kimid-number": "942551040047",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_CaiYe_1996_AlCu",
"type": "mo",
"kimnum": "942551040047",
"version": 6,
"shortcode": "MO_942551040047",
"kimcode": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"path": "mo/EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"approved": true,
"_id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"description": "A simple analytical embedded-atom method (EAM) model is developed. The model includes a long-range force. In this model, the electron-density function is taken as a decreasing exponential function, the two-body potential is defined as a function like a form given by Rose et al. [Phys. Rev. B 33, 7983 (1986)], and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith. The embedding energy has a positive curvature. The model is applied to seven fcc metals (Al, Ag, Au, Cu, Ni, Pd, and Pt) and their binary alloys. All the considered properties, whether for pure metal systems or for alloy systems, are predicted to be satisfactory at least qualitatively. The model resolves the problems of Johnson\u2019s model for predicting the properties of the alloys involving metal Pd. However, more importantly, (i) by investigating the structure stability of seven fcc metals using the present model, we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc-bcc stability while the pair potential dominates and is underestimated for fcc-hcp stability; and (ii) we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al. for all seven fcc metals, and that this agreement is closely related to the electron density, i.e., the lower the contribution from atoms of the second-nearest neighbor to host density, the better the agreement becomes. We conclude the following: (i) for an EAM, where angle force is not considered, the long-range force is necessary for a prediction of the structure stability; or (ii) the dependence of the electron density on angle should be considered so as to improve the structure-stability energy. The conclusions are valid for all EAM models where an angle force is not considered.",
"developer": [
"655db1d8-520b-4502-b913-66eebb988cb1",
"bf3dd0ee-a752-4a70-8b49-a204f4d905d9"
],
"doi": "10.25950/8eef47ff",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Cai, J. and Ye, Y. Y.",
"doi": "10.1103/PhysRevB.54.8398",
"issue": "12",
"journal": "Physical Review B",
"pages": "8398--8410",
"recordkey": "MO_942551040047_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys",
"volume": "54",
"year": "1996"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v006",
"created_on": "2025-07-08 13:54:27.986301"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_942551040047_006-1751983580-tr",
"created_on": "2025-07-08 14:12:04.893891",
"dependencies": []
},
"created_on": "2025-07-08 14:12:04.893891",
"inserted_on": "2025-07-08 14:18:59.407511",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.6870531886816025,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.687053188681603e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0626544777407165,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.906913442251649e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_942551040047_006-1751983566-tr",
"path": "tr/TE_272202056996_007-and-MO_942551040047_006-1751983566-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_942551040047_006-1751983566-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"short-id": "MO_942551040047_006",
"kimid-prefix": "EAM_Dynamo_CaiYe_1996_AlCu",
"kimid-typecode": "mo",
"kimid-number": "942551040047",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_CaiYe_1996_AlCu",
"type": "mo",
"kimnum": "942551040047",
"version": 6,
"shortcode": "MO_942551040047",
"kimcode": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"path": "mo/EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"approved": true,
"_id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"description": "A simple analytical embedded-atom method (EAM) model is developed. The model includes a long-range force. In this model, the electron-density function is taken as a decreasing exponential function, the two-body potential is defined as a function like a form given by Rose et al. [Phys. Rev. B 33, 7983 (1986)], and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith. The embedding energy has a positive curvature. The model is applied to seven fcc metals (Al, Ag, Au, Cu, Ni, Pd, and Pt) and their binary alloys. All the considered properties, whether for pure metal systems or for alloy systems, are predicted to be satisfactory at least qualitatively. The model resolves the problems of Johnson\u2019s model for predicting the properties of the alloys involving metal Pd. However, more importantly, (i) by investigating the structure stability of seven fcc metals using the present model, we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc-bcc stability while the pair potential dominates and is underestimated for fcc-hcp stability; and (ii) we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al. for all seven fcc metals, and that this agreement is closely related to the electron density, i.e., the lower the contribution from atoms of the second-nearest neighbor to host density, the better the agreement becomes. We conclude the following: (i) for an EAM, where angle force is not considered, the long-range force is necessary for a prediction of the structure stability; or (ii) the dependence of the electron density on angle should be considered so as to improve the structure-stability energy. The conclusions are valid for all EAM models where an angle force is not considered.",
"developer": [
"655db1d8-520b-4502-b913-66eebb988cb1",
"bf3dd0ee-a752-4a70-8b49-a204f4d905d9"
],
"doi": "10.25950/8eef47ff",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Cai, J. and Ye, Y. Y.",
"doi": "10.1103/PhysRevB.54.8398",
"issue": "12",
"journal": "Physical Review B",
"pages": "8398--8410",
"recordkey": "MO_942551040047_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys",
"volume": "54",
"year": "1996"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v006",
"created_on": "2025-07-08 13:54:27.986301"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_942551040047_006-1751983566-tr",
"created_on": "2025-07-08 14:13:11.286727",
"dependencies": []
},
"created_on": "2025-07-08 14:13:11.286727",
"inserted_on": "2025-07-08 14:24:46.101098",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.049763545393944,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.049763545393944e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.318317222046561,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.316530317362789e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_942551040047_006-1751983549-tr",
"path": "tr/TE_156715955670_007-and-MO_942551040047_006-1751983549-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_942551040047_006-1751983549-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"short-id": "MO_942551040047_006",
"kimid-prefix": "EAM_Dynamo_CaiYe_1996_AlCu",
"kimid-typecode": "mo",
"kimid-number": "942551040047",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_CaiYe_1996_AlCu",
"type": "mo",
"kimnum": "942551040047",
"version": 6,
"shortcode": "MO_942551040047",
"kimcode": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"path": "mo/EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"approved": true,
"_id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"description": "A simple analytical embedded-atom method (EAM) model is developed. The model includes a long-range force. In this model, the electron-density function is taken as a decreasing exponential function, the two-body potential is defined as a function like a form given by Rose et al. [Phys. Rev. B 33, 7983 (1986)], and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith. The embedding energy has a positive curvature. The model is applied to seven fcc metals (Al, Ag, Au, Cu, Ni, Pd, and Pt) and their binary alloys. All the considered properties, whether for pure metal systems or for alloy systems, are predicted to be satisfactory at least qualitatively. The model resolves the problems of Johnson\u2019s model for predicting the properties of the alloys involving metal Pd. However, more importantly, (i) by investigating the structure stability of seven fcc metals using the present model, we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc-bcc stability while the pair potential dominates and is underestimated for fcc-hcp stability; and (ii) we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al. for all seven fcc metals, and that this agreement is closely related to the electron density, i.e., the lower the contribution from atoms of the second-nearest neighbor to host density, the better the agreement becomes. We conclude the following: (i) for an EAM, where angle force is not considered, the long-range force is necessary for a prediction of the structure stability; or (ii) the dependence of the electron density on angle should be considered so as to improve the structure-stability energy. The conclusions are valid for all EAM models where an angle force is not considered.",
"developer": [
"655db1d8-520b-4502-b913-66eebb988cb1",
"bf3dd0ee-a752-4a70-8b49-a204f4d905d9"
],
"doi": "10.25950/8eef47ff",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Cai, J. and Ye, Y. Y.",
"doi": "10.1103/PhysRevB.54.8398",
"issue": "12",
"journal": "Physical Review B",
"pages": "8398--8410",
"recordkey": "MO_942551040047_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys",
"volume": "54",
"year": "1996"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v006",
"created_on": "2025-07-08 13:54:27.986301"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_942551040047_006-1751983549-tr",
"created_on": "2025-07-08 14:13:14.052762",
"dependencies": []
},
"created_on": "2025-07-08 14:13:14.052762",
"inserted_on": "2025-07-08 14:25:28.551731",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.016909897327423,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.016909897327424e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.7434507540990487,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.395492694747175e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_942551040047_006-1751983563-tr",
"path": "tr/TE_586085652256_007-and-MO_942551040047_006-1751983563-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_942551040047_006-1751983563-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"short-id": "MO_942551040047_006",
"kimid-prefix": "EAM_Dynamo_CaiYe_1996_AlCu",
"kimid-typecode": "mo",
"kimid-number": "942551040047",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_CaiYe_1996_AlCu",
"type": "mo",
"kimnum": "942551040047",
"version": 6,
"shortcode": "MO_942551040047",
"kimcode": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"path": "mo/EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"approved": true,
"_id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"contributor-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"description": "A simple analytical embedded-atom method (EAM) model is developed. The model includes a long-range force. In this model, the electron-density function is taken as a decreasing exponential function, the two-body potential is defined as a function like a form given by Rose et al. [Phys. Rev. B 33, 7983 (1986)], and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith. The embedding energy has a positive curvature. The model is applied to seven fcc metals (Al, Ag, Au, Cu, Ni, Pd, and Pt) and their binary alloys. All the considered properties, whether for pure metal systems or for alloy systems, are predicted to be satisfactory at least qualitatively. The model resolves the problems of Johnson\u2019s model for predicting the properties of the alloys involving metal Pd. However, more importantly, (i) by investigating the structure stability of seven fcc metals using the present model, we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc-bcc stability while the pair potential dominates and is underestimated for fcc-hcp stability; and (ii) we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al. for all seven fcc metals, and that this agreement is closely related to the electron density, i.e., the lower the contribution from atoms of the second-nearest neighbor to host density, the better the agreement becomes. We conclude the following: (i) for an EAM, where angle force is not considered, the long-range force is necessary for a prediction of the structure stability; or (ii) the dependence of the electron density on angle should be considered so as to improve the structure-stability energy. The conclusions are valid for all EAM models where an angle force is not considered.",
"developer": [
"655db1d8-520b-4502-b913-66eebb988cb1",
"bf3dd0ee-a752-4a70-8b49-a204f4d905d9"
],
"doi": "10.25950/8eef47ff",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "66854aaa-7f4c-496a-b76a-8a51065fef50",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Cai, J. and Ye, Y. Y.",
"doi": "10.1103/PhysRevB.54.8398",
"issue": "12",
"journal": "Physical Review B",
"pages": "8398--8410",
"recordkey": "MO_942551040047_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys",
"volume": "54",
"year": "1996"
}
],
"species": [
"Al",
"Cu"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v006",
"created_on": "2025-07-08 13:54:27.986301"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_942551040047_006-1751983563-tr",
"created_on": "2025-07-08 14:13:17.640806",
"dependencies": []
},
"created_on": "2025-07-08 14:13:17.640806",
"inserted_on": "2025-07-08 14:26:36.909919",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050199389457703,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050199389457703e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.580002590374419,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.735796499957367e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_870117231765_001-1751986034-tr",
"path": "tr/TE_156715955670_007-and-MO_870117231765_001-1751986034-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_870117231765_001-1751986034-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"short-id": "MO_870117231765_001",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"kimid-typecode": "mo",
"kimid-number": "870117231765",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"type": "mo",
"kimnum": "870117231765",
"version": 1,
"shortcode": "MO_870117231765",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr/)",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a single model containing the entire EAM potential database for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004). The references for the potential database are given below.",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"a39d6555-77d5-4218-938a-46d85fdb87e0",
"9c7f7c1d-ab71-4d41-8492-0b4d50c59ee7"
],
"disclaimer": "All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.",
"doi": "10.25950/29f7d2b4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.3",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zhou, X. W. and Wadley, H. N. G. and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W. and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_870117231765_001a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "144113",
"recordkey": "MO_870117231765_001b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {C}o{F}e/{N}i{F}e multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Cu",
"Ag",
"Au",
"Ni",
"Pd",
"Pt",
"Al",
"Pb",
"Fe",
"Mo",
"Ta",
"W",
"Mg",
"Co",
"Ti",
"Zr"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004) v001",
"created_on": "2025-07-08 13:55:00.485821"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_870117231765_001-1751986034-tr",
"created_on": "2025-07-08 14:55:00.547400",
"dependencies": []
},
"created_on": "2025-07-08 14:55:00.547400",
"inserted_on": "2025-07-08 15:27:49.401840",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.716491661965847,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.716491661965847e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.4354116315082095,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.504136244174272e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_870117231765_001-1751986172-tr",
"path": "tr/TE_272202056996_007-and-MO_870117231765_001-1751986172-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_870117231765_001-1751986172-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"short-id": "MO_870117231765_001",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"kimid-typecode": "mo",
"kimid-number": "870117231765",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"type": "mo",
"kimnum": "870117231765",
"version": 1,
"shortcode": "MO_870117231765",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr/)",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a single model containing the entire EAM potential database for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004). The references for the potential database are given below.",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"a39d6555-77d5-4218-938a-46d85fdb87e0",
"9c7f7c1d-ab71-4d41-8492-0b4d50c59ee7"
],
"disclaimer": "All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.",
"doi": "10.25950/29f7d2b4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.3",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zhou, X. W. and Wadley, H. N. G. and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W. and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_870117231765_001a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "144113",
"recordkey": "MO_870117231765_001b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {C}o{F}e/{N}i{F}e multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Cu",
"Ag",
"Au",
"Ni",
"Pd",
"Pt",
"Al",
"Pb",
"Fe",
"Mo",
"Ta",
"W",
"Mg",
"Co",
"Ti",
"Zr"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004) v001",
"created_on": "2025-07-08 13:55:00.485821"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_870117231765_001-1751986172-tr",
"created_on": "2025-07-08 15:24:29.201252",
"dependencies": []
},
"created_on": "2025-07-08 15:24:29.201252",
"inserted_on": "2025-07-08 15:58:45.901023",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.66293340921402,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.66293340921402e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 3.025114844487973,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.846768319005174e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_870117231765_001-1751986130-tr",
"path": "tr/TE_586085652256_007-and-MO_870117231765_001-1751986130-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_870117231765_001-1751986130-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"short-id": "MO_870117231765_001",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"kimid-typecode": "mo",
"kimid-number": "870117231765",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"type": "mo",
"kimnum": "870117231765",
"version": 1,
"shortcode": "MO_870117231765",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr/)",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a single model containing the entire EAM potential database for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004). The references for the potential database are given below.",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"a39d6555-77d5-4218-938a-46d85fdb87e0",
"9c7f7c1d-ab71-4d41-8492-0b4d50c59ee7"
],
"disclaimer": "All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.",
"doi": "10.25950/29f7d2b4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.3",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zhou, X. W. and Wadley, H. N. G. and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W. and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_870117231765_001a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "144113",
"recordkey": "MO_870117231765_001b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {C}o{F}e/{N}i{F}e multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Cu",
"Ag",
"Au",
"Ni",
"Pd",
"Pt",
"Al",
"Pb",
"Fe",
"Mo",
"Ta",
"W",
"Mg",
"Co",
"Ti",
"Zr"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004) v001",
"created_on": "2025-07-08 13:55:00.485821"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_870117231765_001-1751986130-tr",
"created_on": "2025-07-08 15:37:37.837029",
"dependencies": []
},
"created_on": "2025-07-08 15:37:37.837029",
"inserted_on": "2025-07-08 16:49:42.540219",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.30998831987381,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.30998831987381e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.5463022903872883,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.681802666759196e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_870117231765_001-1751986272-tr",
"path": "tr/TE_201065028814_007-and-MO_870117231765_001-1751986272-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_870117231765_001-1751986272-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"short-id": "MO_870117231765_001",
"kimid-prefix": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"kimid-typecode": "mo",
"kimid-number": "870117231765",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr",
"type": "mo",
"kimnum": "870117231765",
"version": 1,
"shortcode": "MO_870117231765",
"kimcode": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"path": "mo/EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"approved": true,
"_id": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-other-locations": "NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr/)",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a single model containing the entire EAM potential database for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004). The references for the potential database are given below.",
"developer": [
"4f4b2891-b27a-4e6d-aa56-6ffcb0e52407",
"a39d6555-77d5-4218-938a-46d85fdb87e0",
"9c7f7c1d-ab71-4d41-8492-0b4d50c59ee7"
],
"disclaimer": "All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.",
"doi": "10.25950/29f7d2b4",
"domain": "openkim.org",
"executables": [],
"kim-api-version": "2.3",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zhou, X. W. and Wadley, H. N. G. and Johnson, R. A. and Larson, D. J. and Tabat, N. and Cerezo, A. and Petford-Long, A. K. and Smith, G. D. W. and Clifton, P. H. and Martens, R. L. and Kelly, T. F.",
"doi": "10.1016/S1359-6454(01)00287-7",
"journal": "Acta Materialia",
"number": "19",
"pages": "4005 - 4015",
"recordkey": "MO_870117231765_001a",
"recordtype": "article",
"title": "Atomic scale structure of sputtered metal multilayers",
"volume": "49",
"year": "2001"
},
{
"author": "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G.",
"doi": "10.1103/PhysRevB.69.144113",
"issue": "14",
"journal": "Phys. Rev. B",
"pages": "144113",
"recordkey": "MO_870117231765_001b",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Misfit-energy-increasing dislocations in vapor-deposited {C}o{F}e/{N}i{F}e multilayers",
"volume": "69",
"year": "2004"
}
],
"species": [
"Cu",
"Ag",
"Au",
"Ni",
"Pd",
"Pt",
"Al",
"Pb",
"Fe",
"Mo",
"Ta",
"W",
"Mg",
"Co",
"Ti",
"Zr"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004) v001",
"created_on": "2025-07-08 13:55:00.485821"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_870117231765_001-1751986272-tr",
"created_on": "2025-07-08 15:38:20.324493",
"dependencies": []
},
"created_on": "2025-07-08 15:38:20.324493",
"inserted_on": "2025-07-08 17:03:52.994927",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.05000014603138,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.05000014603138e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999884847236,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313471790492e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_826591359508_001-1751988139-tr",
"path": "tr/TE_156715955670_007-and-MO_826591359508_001-1751988139-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_826591359508_001-1751988139-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"short-id": "MO_826591359508_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "826591359508",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"type": "mo",
"kimnum": "826591359508",
"version": 1,
"shortcode": "MO_826591359508",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co-Ni)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni\u2013Al\u2013Co system.",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/da2eab38",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_826591359508_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-08 13:55:15.295055"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_826591359508_001-1751988139-tr",
"created_on": "2025-07-08 15:49:50.527894",
"dependencies": []
},
"created_on": "2025-07-08 15:49:50.527894",
"inserted_on": "2025-07-08 17:36:40.794856",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.0465386509895325,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.046538650989533e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4690742138331983,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.95589301301547e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_826591359508_001-1751988156-tr",
"path": "tr/TE_586085652256_007-and-MO_826591359508_001-1751988156-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_826591359508_001-1751988156-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"short-id": "MO_826591359508_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "826591359508",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"type": "mo",
"kimnum": "826591359508",
"version": 1,
"shortcode": "MO_826591359508",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co-Ni)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni\u2013Al\u2013Co system.",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/da2eab38",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_826591359508_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-08 13:55:15.295055"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_826591359508_001-1751988156-tr",
"created_on": "2025-07-08 15:50:00.907028",
"dependencies": []
},
"created_on": "2025-07-08 15:50:00.907028",
"inserted_on": "2025-07-08 17:40:25.907889",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.740675061941147,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740675061941147e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9614070200997564,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.744697131367398e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_826591359508_001-1751988171-tr",
"path": "tr/TE_272202056996_007-and-MO_826591359508_001-1751988171-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_826591359508_001-1751988171-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"short-id": "MO_826591359508_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "826591359508",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"type": "mo",
"kimnum": "826591359508",
"version": 1,
"shortcode": "MO_826591359508",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co-Ni)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni\u2013Al\u2013Co system.",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/da2eab38",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_826591359508_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-08 13:55:15.295055"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_826591359508_001-1751988171-tr",
"created_on": "2025-07-08 15:58:49.524984",
"dependencies": []
},
"created_on": "2025-07-08 15:58:49.524984",
"inserted_on": "2025-07-08 17:46:17.568198",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.23535692691803,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.23535692691803e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2545290493693733,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.214330397573842e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_826591359508_001-1751988187-tr",
"path": "tr/TE_201065028814_007-and-MO_826591359508_001-1751988187-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_826591359508_001-1751988187-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"short-id": "MO_826591359508_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"kimid-typecode": "mo",
"kimid-number": "826591359508",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo",
"type": "mo",
"kimnum": "826591359508",
"version": 1,
"shortcode": "MO_826591359508",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co-Ni)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni\u2013Al\u2013Co system.",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/da2eab38",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_826591359508_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Ni",
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-08 13:55:15.295055"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_826591359508_001-1751988187-tr",
"created_on": "2025-07-08 15:58:57.647093",
"dependencies": []
},
"created_on": "2025-07-08 15:58:57.647093",
"inserted_on": "2025-07-08 17:48:59.812667",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.8362275660037994,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.8362275660038e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.95280255147779,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.730911252793297e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_820335782779_001-1751988544-tr",
"path": "tr/TE_272202056996_007-and-MO_820335782779_001-1751988544-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_820335782779_001-1751988544-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"short-id": "MO_820335782779_001",
"kimid-prefix": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "820335782779",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"type": "mo",
"kimnum": "820335782779",
"version": 1,
"shortcode": "MO_820335782779",
"kimcode": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"path": "mo/EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"approved": true,
"_id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a set of embedded atom model (EAM) interatomic potentials developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe\u2013Ni\u2013Cr\u2013Co\u2013Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from previous work for Fe\u2013Ni\u2013Cr\u2013Co\u2013Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218\u20133225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference.",
"developer": [
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"01159d13-6faf-42c0-b839-0967d2d36ea1"
],
"doi": "10.25950/c57f6662",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1507846",
"funder-identifier": "https://doi.org/10.13039/100000078",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Division of Materials Research",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe--Ni--Cr--Co--Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe--Ni--Cr--Co--Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218--3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.",
"author": "Farkas, Diana and Caro, Alfredo",
"day": "01",
"doi": "10.1557/jmr.2020.294",
"issn": "2044-5326",
"journal": "Journal of Materials Research",
"month": "nov",
"number": "22",
"pages": "3031-3040",
"recordkey": "MO_820335782779_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Model interatomic potentials for {Fe--Ni--Cr--Co--Al} high-entropy alloys",
"url": "https://doi.org/10.1557/jmr.2020.294",
"volume": "35",
"year": "2020"
}
],
"species": [
"Fe",
"Ni",
"Cr",
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Al system developed by Farkas and Caro (2020) v001",
"created_on": "2025-07-08 13:55:18.229101"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_820335782779_001-1751988544-tr",
"created_on": "2025-07-08 15:59:01.798148",
"dependencies": []
},
"created_on": "2025-07-08 15:59:01.798148",
"inserted_on": "2025-07-08 17:50:05.519795",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.097712798416616,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.097712798416616e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4770976220627707,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.968747930205934e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_820335782779_001-1751988528-tr",
"path": "tr/TE_586085652256_007-and-MO_820335782779_001-1751988528-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_820335782779_001-1751988528-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"short-id": "MO_820335782779_001",
"kimid-prefix": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "820335782779",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"type": "mo",
"kimnum": "820335782779",
"version": 1,
"shortcode": "MO_820335782779",
"kimcode": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"path": "mo/EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"approved": true,
"_id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a set of embedded atom model (EAM) interatomic potentials developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe\u2013Ni\u2013Cr\u2013Co\u2013Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from previous work for Fe\u2013Ni\u2013Cr\u2013Co\u2013Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218\u20133225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference.",
"developer": [
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"01159d13-6faf-42c0-b839-0967d2d36ea1"
],
"doi": "10.25950/c57f6662",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1507846",
"funder-identifier": "https://doi.org/10.13039/100000078",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Division of Materials Research",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe--Ni--Cr--Co--Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe--Ni--Cr--Co--Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218--3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.",
"author": "Farkas, Diana and Caro, Alfredo",
"day": "01",
"doi": "10.1557/jmr.2020.294",
"issn": "2044-5326",
"journal": "Journal of Materials Research",
"month": "nov",
"number": "22",
"pages": "3031-3040",
"recordkey": "MO_820335782779_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Model interatomic potentials for {Fe--Ni--Cr--Co--Al} high-entropy alloys",
"url": "https://doi.org/10.1557/jmr.2020.294",
"volume": "35",
"year": "2020"
}
],
"species": [
"Fe",
"Ni",
"Cr",
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Al system developed by Farkas and Caro (2020) v001",
"created_on": "2025-07-08 13:55:18.229101"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_820335782779_001-1751988528-tr",
"created_on": "2025-07-08 16:02:54.669264",
"dependencies": []
},
"created_on": "2025-07-08 16:02:54.669264",
"inserted_on": "2025-07-08 17:52:02.534678",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050000405311585,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050000405311585e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600000191039014,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313520847824e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_820335782779_001-1751988480-tr",
"path": "tr/TE_156715955670_007-and-MO_820335782779_001-1751988480-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_820335782779_001-1751988480-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"short-id": "MO_820335782779_001",
"kimid-prefix": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "820335782779",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"type": "mo",
"kimnum": "820335782779",
"version": 1,
"shortcode": "MO_820335782779",
"kimcode": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"path": "mo/EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"approved": true,
"_id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a set of embedded atom model (EAM) interatomic potentials developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe\u2013Ni\u2013Cr\u2013Co\u2013Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from previous work for Fe\u2013Ni\u2013Cr\u2013Co\u2013Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218\u20133225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference.",
"developer": [
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"01159d13-6faf-42c0-b839-0967d2d36ea1"
],
"doi": "10.25950/c57f6662",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1507846",
"funder-identifier": "https://doi.org/10.13039/100000078",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Division of Materials Research",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe--Ni--Cr--Co--Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe--Ni--Cr--Co--Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218--3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.",
"author": "Farkas, Diana and Caro, Alfredo",
"day": "01",
"doi": "10.1557/jmr.2020.294",
"issn": "2044-5326",
"journal": "Journal of Materials Research",
"month": "nov",
"number": "22",
"pages": "3031-3040",
"recordkey": "MO_820335782779_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Model interatomic potentials for {Fe--Ni--Cr--Co--Al} high-entropy alloys",
"url": "https://doi.org/10.1557/jmr.2020.294",
"volume": "35",
"year": "2020"
}
],
"species": [
"Fe",
"Ni",
"Cr",
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Al system developed by Farkas and Caro (2020) v001",
"created_on": "2025-07-08 13:55:18.229101"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_820335782779_001-1751988480-tr",
"created_on": "2025-07-08 16:03:04.161392",
"dependencies": []
},
"created_on": "2025-07-08 16:03:04.161392",
"inserted_on": "2025-07-08 17:54:57.441125",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2293047979474068,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.229304797947407e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2569904808036028,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.218274045503958e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_820335782779_001-1751988576-tr",
"path": "tr/TE_201065028814_007-and-MO_820335782779_001-1751988576-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_820335782779_001-1751988576-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"short-id": "MO_820335782779_001",
"kimid-prefix": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"kimid-typecode": "mo",
"kimid-number": "820335782779",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl",
"type": "mo",
"kimnum": "820335782779",
"version": 1,
"shortcode": "MO_820335782779",
"kimcode": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"path": "mo/EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"approved": true,
"_id": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This is a set of embedded atom model (EAM) interatomic potentials developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe\u2013Ni\u2013Cr\u2013Co\u2013Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from previous work for Fe\u2013Ni\u2013Cr\u2013Co\u2013Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218\u20133225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference.",
"developer": [
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"01159d13-6faf-42c0-b839-0967d2d36ea1"
],
"doi": "10.25950/c57f6662",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"award-number": "1507846",
"funder-identifier": "https://doi.org/10.13039/100000078",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Division of Materials Research",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe--Ni--Cr--Co--Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe--Ni--Cr--Co--Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218--3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.",
"author": "Farkas, Diana and Caro, Alfredo",
"day": "01",
"doi": "10.1557/jmr.2020.294",
"issn": "2044-5326",
"journal": "Journal of Materials Research",
"month": "nov",
"number": "22",
"pages": "3031-3040",
"recordkey": "MO_820335782779_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Model interatomic potentials for {Fe--Ni--Cr--Co--Al} high-entropy alloys",
"url": "https://doi.org/10.1557/jmr.2020.294",
"volume": "35",
"year": "2020"
}
],
"species": [
"Fe",
"Ni",
"Cr",
"Co",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Al system developed by Farkas and Caro (2020) v001",
"created_on": "2025-07-08 13:55:18.229101"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_820335782779_001-1751988576-tr",
"created_on": "2025-07-08 16:10:21.865574",
"dependencies": []
},
"created_on": "2025-07-08 16:10:21.865574",
"inserted_on": "2025-07-08 18:02:46.979316",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.0465381145477295,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.04653811454773e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4690742133366226,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.955893012219868e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_751354403791_006-1752092861-tr",
"path": "tr/TE_586085652256_007-and-MO_751354403791_006-1752092861-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_751354403791_006-1752092861-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"short-id": "MO_751354403791_006",
"kimid-prefix": "EAM_Dynamo_PunMishin_2009_NiAl",
"kimid-typecode": "mo",
"kimid-number": "751354403791",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_PunMishin_2009_NiAl",
"type": "mo",
"kimnum": "751354403791",
"version": 6,
"shortcode": "MO_751354403791",
"kimcode": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"path": "mo/EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"approved": true,
"_id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "An improved EAM alloy potential describing properties of several phases of the Ni-Al system. Obtained by crossing the previously developed EAM potentials for pure Ni and Al (Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, \"Interatomic potentials for monoatomic metals from experimental data and ab initio calculations,\" Phys. Rev. B 59, 3393 (1999)). The potential has been tested for many properties, including the melting temperatures of several phases.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"disclaimer": "The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, \"Development of an interatomic potential for the Ni-Al system,\" Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2):\nAPB (111) 180\nCSF (111) 229\nSISF (111) 21\nAPB (100) 20",
"doi": "10.25950/7225f97a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "G. P. Purja Pun and Y. Mishin",
"doi": "10.1080/14786430903258184",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3245--3267",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_751354403791_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of an interatomic potential for the {N}i-{A}l system",
"volume": "89",
"year": "2009"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Purja Pun and Minshin (2009) v006",
"created_on": "2025-07-09 19:41:45.812989"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_751354403791_006-1752092861-tr",
"created_on": "2025-07-09 20:34:22.484056",
"dependencies": []
},
"created_on": "2025-07-09 20:34:22.484056",
"inserted_on": "2025-07-09 20:59:50.068006",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.235357165336609,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.235357165336609e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.254529050231516,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.214330398955147e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_751354403791_006-1752092879-tr",
"path": "tr/TE_201065028814_007-and-MO_751354403791_006-1752092879-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_751354403791_006-1752092879-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"short-id": "MO_751354403791_006",
"kimid-prefix": "EAM_Dynamo_PunMishin_2009_NiAl",
"kimid-typecode": "mo",
"kimid-number": "751354403791",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_PunMishin_2009_NiAl",
"type": "mo",
"kimnum": "751354403791",
"version": 6,
"shortcode": "MO_751354403791",
"kimcode": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"path": "mo/EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"approved": true,
"_id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "An improved EAM alloy potential describing properties of several phases of the Ni-Al system. Obtained by crossing the previously developed EAM potentials for pure Ni and Al (Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, \"Interatomic potentials for monoatomic metals from experimental data and ab initio calculations,\" Phys. Rev. B 59, 3393 (1999)). The potential has been tested for many properties, including the melting temperatures of several phases.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"disclaimer": "The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, \"Development of an interatomic potential for the Ni-Al system,\" Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2):\nAPB (111) 180\nCSF (111) 229\nSISF (111) 21\nAPB (100) 20",
"doi": "10.25950/7225f97a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "G. P. Purja Pun and Y. Mishin",
"doi": "10.1080/14786430903258184",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3245--3267",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_751354403791_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of an interatomic potential for the {N}i-{A}l system",
"volume": "89",
"year": "2009"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Purja Pun and Minshin (2009) v006",
"created_on": "2025-07-09 19:41:45.812989"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_751354403791_006-1752092879-tr",
"created_on": "2025-07-09 20:34:24.422077",
"dependencies": []
},
"created_on": "2025-07-09 20:34:24.422077",
"inserted_on": "2025-07-09 21:00:37.884333",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.740674912929535,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740674912929535e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9614070197608493,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.744697130824408e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_751354403791_006-1752092868-tr",
"path": "tr/TE_272202056996_007-and-MO_751354403791_006-1752092868-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_751354403791_006-1752092868-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"short-id": "MO_751354403791_006",
"kimid-prefix": "EAM_Dynamo_PunMishin_2009_NiAl",
"kimid-typecode": "mo",
"kimid-number": "751354403791",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_PunMishin_2009_NiAl",
"type": "mo",
"kimnum": "751354403791",
"version": 6,
"shortcode": "MO_751354403791",
"kimcode": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"path": "mo/EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"approved": true,
"_id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "An improved EAM alloy potential describing properties of several phases of the Ni-Al system. Obtained by crossing the previously developed EAM potentials for pure Ni and Al (Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, \"Interatomic potentials for monoatomic metals from experimental data and ab initio calculations,\" Phys. Rev. B 59, 3393 (1999)). The potential has been tested for many properties, including the melting temperatures of several phases.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"disclaimer": "The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, \"Development of an interatomic potential for the Ni-Al system,\" Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2):\nAPB (111) 180\nCSF (111) 229\nSISF (111) 21\nAPB (100) 20",
"doi": "10.25950/7225f97a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "G. P. Purja Pun and Y. Mishin",
"doi": "10.1080/14786430903258184",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3245--3267",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_751354403791_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of an interatomic potential for the {N}i-{A}l system",
"volume": "89",
"year": "2009"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Purja Pun and Minshin (2009) v006",
"created_on": "2025-07-09 19:41:45.812989"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_751354403791_006-1752092868-tr",
"created_on": "2025-07-09 20:36:45.355206",
"dependencies": []
},
"created_on": "2025-07-09 20:36:45.355206",
"inserted_on": "2025-07-09 21:04:57.730344",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050000071525574,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050000071525574e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999878069022,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313470704503e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_751354403791_006-1752092849-tr",
"path": "tr/TE_156715955670_007-and-MO_751354403791_006-1752092849-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_751354403791_006-1752092849-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"short-id": "MO_751354403791_006",
"kimid-prefix": "EAM_Dynamo_PunMishin_2009_NiAl",
"kimid-typecode": "mo",
"kimid-number": "751354403791",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_PunMishin_2009_NiAl",
"type": "mo",
"kimnum": "751354403791",
"version": 6,
"shortcode": "MO_751354403791",
"kimcode": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"path": "mo/EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"approved": true,
"_id": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Ni.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "An improved EAM alloy potential describing properties of several phases of the Ni-Al system. Obtained by crossing the previously developed EAM potentials for pure Ni and Al (Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, \"Interatomic potentials for monoatomic metals from experimental data and ab initio calculations,\" Phys. Rev. B 59, 3393 (1999)). The potential has been tested for many properties, including the melting temperatures of several phases.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"disclaimer": "The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, \"Development of an interatomic potential for the Ni-Al system,\" Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2):\nAPB (111) 180\nCSF (111) 229\nSISF (111) 21\nAPB (100) 20",
"doi": "10.25950/7225f97a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "G. P. Purja Pun and Y. Mishin",
"doi": "10.1080/14786430903258184",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3245--3267",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_751354403791_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of an interatomic potential for the {N}i-{A}l system",
"volume": "89",
"year": "2009"
}
],
"species": [
"Ni",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Purja Pun and Minshin (2009) v006",
"created_on": "2025-07-09 19:41:45.812989"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_751354403791_006-1752092849-tr",
"created_on": "2025-07-09 20:36:53.012376",
"dependencies": []
},
"created_on": "2025-07-09 20:36:53.012376",
"inserted_on": "2025-07-09 21:07:41.984820",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.230442863702775,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.230442863702775e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.229979550770153,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.174997764541756e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_722733117926_001-1752093714-tr",
"path": "tr/TE_201065028814_007-and-MO_722733117926_001-1752093714-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_722733117926_001-1752093714-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"short-id": "MO_722733117926_001",
"kimid-prefix": "EAM_Dynamo_SongMendelev_2021_AlSm",
"kimid-typecode": "mo",
"kimid-number": "722733117926",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_SongMendelev_2021_AlSm",
"type": "mo",
"kimnum": "722733117926",
"version": 1,
"shortcode": "MO_722733117926",
"kimcode": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"path": "mo/EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"approved": true,
"_id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Song-H-Mendelev-M-I--Al-Sm/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This Finnis-Sinclair potential is suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid-liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson-Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"developer": [
"9942199e-a780-41a8-b6d6-514eb638caba",
"f3251c9e-5721-45a2-a0fc-1e48977d95e2"
],
"doi": "10.25950/9da94a52",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"funder-identifier": "https://doi.org/10.13039/100011659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ames Laboratory",
"scheme-uri": "http://doi.org/"
},
{
"funder-identifier": "https://doi.org/10.13039/100008902",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Los Alamos National Laboratory",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "We developed a Finnis--Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid--liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson--Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"author": "Song, H. and Mendelev, M. I.",
"day": "01",
"doi": "10.1007/s11837-021-04733-8",
"issn": "1543-1851",
"journal": "JOM",
"month": "aug",
"number": "8",
"pages": "2312-2319",
"recordkey": "MO_722733117926_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular Dynamics Study of Mechanism of Solid--Liquid Interface Migration and Defect Formation in {A}l3{S}m Alloy",
"url": "https://doi.org/10.1007/s11837-021-04733-8",
"volume": "73",
"year": "2021"
}
],
"species": [
"Al",
"Sm"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Song and Mendelev (2021) v001",
"created_on": "2025-07-09 19:41:57.714133"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_722733117926_001-1752093714-tr",
"created_on": "2025-07-09 20:52:28.578370",
"dependencies": []
},
"created_on": "2025-07-09 20:52:28.578370",
"inserted_on": "2025-07-09 21:22:14.223600",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.788631796836853,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.788631796836853e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9877039180914506,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.786829406876371e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_722733117926_001-1752093700-tr",
"path": "tr/TE_272202056996_007-and-MO_722733117926_001-1752093700-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_722733117926_001-1752093700-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"short-id": "MO_722733117926_001",
"kimid-prefix": "EAM_Dynamo_SongMendelev_2021_AlSm",
"kimid-typecode": "mo",
"kimid-number": "722733117926",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_SongMendelev_2021_AlSm",
"type": "mo",
"kimnum": "722733117926",
"version": 1,
"shortcode": "MO_722733117926",
"kimcode": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"path": "mo/EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"approved": true,
"_id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Song-H-Mendelev-M-I--Al-Sm/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This Finnis-Sinclair potential is suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid-liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson-Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"developer": [
"9942199e-a780-41a8-b6d6-514eb638caba",
"f3251c9e-5721-45a2-a0fc-1e48977d95e2"
],
"doi": "10.25950/9da94a52",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"funder-identifier": "https://doi.org/10.13039/100011659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ames Laboratory",
"scheme-uri": "http://doi.org/"
},
{
"funder-identifier": "https://doi.org/10.13039/100008902",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Los Alamos National Laboratory",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "We developed a Finnis--Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid--liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson--Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"author": "Song, H. and Mendelev, M. I.",
"day": "01",
"doi": "10.1007/s11837-021-04733-8",
"issn": "1543-1851",
"journal": "JOM",
"month": "aug",
"number": "8",
"pages": "2312-2319",
"recordkey": "MO_722733117926_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular Dynamics Study of Mechanism of Solid--Liquid Interface Migration and Defect Formation in {A}l3{S}m Alloy",
"url": "https://doi.org/10.1007/s11837-021-04733-8",
"volume": "73",
"year": "2021"
}
],
"species": [
"Al",
"Sm"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Song and Mendelev (2021) v001",
"created_on": "2025-07-09 19:41:57.714133"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_722733117926_001-1752093700-tr",
"created_on": "2025-07-09 20:52:32.475425",
"dependencies": []
},
"created_on": "2025-07-09 20:52:32.475425",
"inserted_on": "2025-07-09 21:23:44.777659",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.034042990207672,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.034042990207672e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.716547335498934,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.35238866609135e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_722733117926_001-1752093694-tr",
"path": "tr/TE_586085652256_007-and-MO_722733117926_001-1752093694-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_722733117926_001-1752093694-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"short-id": "MO_722733117926_001",
"kimid-prefix": "EAM_Dynamo_SongMendelev_2021_AlSm",
"kimid-typecode": "mo",
"kimid-number": "722733117926",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_SongMendelev_2021_AlSm",
"type": "mo",
"kimnum": "722733117926",
"version": 1,
"shortcode": "MO_722733117926",
"kimcode": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"path": "mo/EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"approved": true,
"_id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Song-H-Mendelev-M-I--Al-Sm/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This Finnis-Sinclair potential is suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid-liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson-Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"developer": [
"9942199e-a780-41a8-b6d6-514eb638caba",
"f3251c9e-5721-45a2-a0fc-1e48977d95e2"
],
"doi": "10.25950/9da94a52",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"funder-identifier": "https://doi.org/10.13039/100011659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ames Laboratory",
"scheme-uri": "http://doi.org/"
},
{
"funder-identifier": "https://doi.org/10.13039/100008902",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Los Alamos National Laboratory",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "We developed a Finnis--Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid--liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson--Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"author": "Song, H. and Mendelev, M. I.",
"day": "01",
"doi": "10.1007/s11837-021-04733-8",
"issn": "1543-1851",
"journal": "JOM",
"month": "aug",
"number": "8",
"pages": "2312-2319",
"recordkey": "MO_722733117926_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular Dynamics Study of Mechanism of Solid--Liquid Interface Migration and Defect Formation in {A}l3{S}m Alloy",
"url": "https://doi.org/10.1007/s11837-021-04733-8",
"volume": "73",
"year": "2021"
}
],
"species": [
"Al",
"Sm"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Song and Mendelev (2021) v001",
"created_on": "2025-07-09 19:41:57.714133"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_722733117926_001-1752093694-tr",
"created_on": "2025-07-09 20:53:13.649009",
"dependencies": []
},
"created_on": "2025-07-09 20:53:13.649009",
"inserted_on": "2025-07-09 21:28:50.570571",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.044527357816695,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.044527357816695e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3118383538599687,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.306150026139465e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_722733117926_001-1752093683-tr",
"path": "tr/TE_156715955670_007-and-MO_722733117926_001-1752093683-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_722733117926_001-1752093683-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"short-id": "MO_722733117926_001",
"kimid-prefix": "EAM_Dynamo_SongMendelev_2021_AlSm",
"kimid-typecode": "mo",
"kimid-number": "722733117926",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_SongMendelev_2021_AlSm",
"type": "mo",
"kimnum": "722733117926",
"version": 1,
"shortcode": "MO_722733117926",
"kimcode": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"path": "mo/EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"approved": true,
"_id": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "https://www.ctcms.nist.gov/potentials/entry/2021--Song-H-Mendelev-M-I--Al-Sm/",
"contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"description": "This Finnis-Sinclair potential is suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid-liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson-Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"developer": [
"9942199e-a780-41a8-b6d6-514eb638caba",
"f3251c9e-5721-45a2-a0fc-1e48977d95e2"
],
"doi": "10.25950/9da94a52",
"domain": "openkim.org",
"executables": [],
"funding": [
{
"funder-identifier": "https://doi.org/10.13039/100011659",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Ames Laboratory",
"scheme-uri": "http://doi.org/"
},
{
"funder-identifier": "https://doi.org/10.13039/100008902",
"funder-identifier-type": "Crossref Funder ID",
"funder-name": "Los Alamos National Laboratory",
"scheme-uri": "http://doi.org/"
}
],
"kim-api-version": "2.2",
"maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"abstract": "We developed a Finnis--Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid--liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson--Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.",
"author": "Song, H. and Mendelev, M. I.",
"day": "01",
"doi": "10.1007/s11837-021-04733-8",
"issn": "1543-1851",
"journal": "JOM",
"month": "aug",
"number": "8",
"pages": "2312-2319",
"recordkey": "MO_722733117926_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Molecular Dynamics Study of Mechanism of Solid--Liquid Interface Migration and Defect Formation in {A}l3{S}m Alloy",
"url": "https://doi.org/10.1007/s11837-021-04733-8",
"volume": "73",
"year": "2021"
}
],
"species": [
"Al",
"Sm"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Sm system developed by Song and Mendelev (2021) v001",
"created_on": "2025-07-09 19:41:57.714133"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_722733117926_001-1752093683-tr",
"created_on": "2025-07-09 20:53:16.627051",
"dependencies": []
},
"created_on": "2025-07-09 20:53:16.627051",
"inserted_on": "2025-07-09 21:29:43.654844",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7576074600219727,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.757607460021973e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.01118852203621,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.82445589057541e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_699137396381_006-1752094143-tr",
"path": "tr/TE_272202056996_007-and-MO_699137396381_006-1752094143-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_699137396381_006-1752094143-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"short-id": "MO_699137396381_006",
"kimid-prefix": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"kimid-typecode": "mo",
"kimid-number": "699137396381",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"type": "mo",
"kimnum": "699137396381",
"version": 6,
"shortcode": "MO_699137396381",
"kimcode": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"path": "mo/EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"approved": true,
"_id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Pb.html",
"contributor-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"description": "Empirical many-body potentials of the glue-type have been constructed for the Al\u2013Pb system using the 'force matching' method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al\u2013Pb phase diagram which is in fair agreement with experimental data.",
"developer": [
"ef8a3037-b0a8-400a-9eb2-096acbc02685",
"8c4717b1-1119-4c3e-a0d5-91ca55edc562",
"dfa59905-98ff-4499-9d7a-d839b3c3070f",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"e80c17f0-a08e-4790-a835-cc884729bbc0"
],
"doi": "10.25950/5995bdbb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00002-1",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "8",
"pages": "1753--1761",
"recordkey": "MO_699137396381_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00158-0",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "13",
"pages": "3621",
"recordkey": "MO_699137396381_006b",
"recordtype": "article",
"title": "Corrigendum: {D}evelopment of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and E. Johnson and U. Dahmen",
"doi": "10.1016/S1359-6454(00)00059-8",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "10",
"pages": "2557--2563",
"recordkey": "MO_699137396381_006c",
"recordtype": "article",
"title": "Computer simulation of P{b}/{A}l interfaces",
"volume": "48",
"year": "2000"
}
],
"species": [
"Al",
"Pb"
],
"title": "Glue potential (LAMMPS cubic hermite tabulation) for the Al-Pb system developed by Landa et al. (2000) v006",
"created_on": "2025-07-09 19:42:03.752206"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_699137396381_006-1752094143-tr",
"created_on": "2025-07-09 20:57:18.893403",
"dependencies": []
},
"created_on": "2025-07-09 20:57:18.893403",
"inserted_on": "2025-07-09 21:33:38.912876",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.996614120900631,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.996614120900632e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.490123337670964,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.98961742739451e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_699137396381_006-1752094135-tr",
"path": "tr/TE_586085652256_007-and-MO_699137396381_006-1752094135-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_699137396381_006-1752094135-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"short-id": "MO_699137396381_006",
"kimid-prefix": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"kimid-typecode": "mo",
"kimid-number": "699137396381",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"type": "mo",
"kimnum": "699137396381",
"version": 6,
"shortcode": "MO_699137396381",
"kimcode": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"path": "mo/EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"approved": true,
"_id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Pb.html",
"contributor-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"description": "Empirical many-body potentials of the glue-type have been constructed for the Al\u2013Pb system using the 'force matching' method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al\u2013Pb phase diagram which is in fair agreement with experimental data.",
"developer": [
"ef8a3037-b0a8-400a-9eb2-096acbc02685",
"8c4717b1-1119-4c3e-a0d5-91ca55edc562",
"dfa59905-98ff-4499-9d7a-d839b3c3070f",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"e80c17f0-a08e-4790-a835-cc884729bbc0"
],
"doi": "10.25950/5995bdbb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00002-1",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "8",
"pages": "1753--1761",
"recordkey": "MO_699137396381_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00158-0",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "13",
"pages": "3621",
"recordkey": "MO_699137396381_006b",
"recordtype": "article",
"title": "Corrigendum: {D}evelopment of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and E. Johnson and U. Dahmen",
"doi": "10.1016/S1359-6454(00)00059-8",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "10",
"pages": "2557--2563",
"recordkey": "MO_699137396381_006c",
"recordtype": "article",
"title": "Computer simulation of P{b}/{A}l interfaces",
"volume": "48",
"year": "2000"
}
],
"species": [
"Al",
"Pb"
],
"title": "Glue potential (LAMMPS cubic hermite tabulation) for the Al-Pb system developed by Landa et al. (2000) v006",
"created_on": "2025-07-09 19:42:03.752206"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_699137396381_006-1752094135-tr",
"created_on": "2025-07-09 20:57:23.372464",
"dependencies": []
},
"created_on": "2025-07-09 20:57:23.372464",
"inserted_on": "2025-07-09 21:35:09.722011",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.149030491709709,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.149030491709709e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3071842599083667,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.298693345557768e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_699137396381_006-1752094159-tr",
"path": "tr/TE_201065028814_007-and-MO_699137396381_006-1752094159-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_699137396381_006-1752094159-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"short-id": "MO_699137396381_006",
"kimid-prefix": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"kimid-typecode": "mo",
"kimid-number": "699137396381",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"type": "mo",
"kimnum": "699137396381",
"version": 6,
"shortcode": "MO_699137396381",
"kimcode": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"path": "mo/EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"approved": true,
"_id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Pb.html",
"contributor-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"description": "Empirical many-body potentials of the glue-type have been constructed for the Al\u2013Pb system using the 'force matching' method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al\u2013Pb phase diagram which is in fair agreement with experimental data.",
"developer": [
"ef8a3037-b0a8-400a-9eb2-096acbc02685",
"8c4717b1-1119-4c3e-a0d5-91ca55edc562",
"dfa59905-98ff-4499-9d7a-d839b3c3070f",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"e80c17f0-a08e-4790-a835-cc884729bbc0"
],
"doi": "10.25950/5995bdbb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00002-1",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "8",
"pages": "1753--1761",
"recordkey": "MO_699137396381_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00158-0",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "13",
"pages": "3621",
"recordkey": "MO_699137396381_006b",
"recordtype": "article",
"title": "Corrigendum: {D}evelopment of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and E. Johnson and U. Dahmen",
"doi": "10.1016/S1359-6454(00)00059-8",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "10",
"pages": "2557--2563",
"recordkey": "MO_699137396381_006c",
"recordtype": "article",
"title": "Computer simulation of P{b}/{A}l interfaces",
"volume": "48",
"year": "2000"
}
],
"species": [
"Al",
"Pb"
],
"title": "Glue potential (LAMMPS cubic hermite tabulation) for the Al-Pb system developed by Landa et al. (2000) v006",
"created_on": "2025-07-09 19:42:03.752206"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_699137396381_006-1752094159-tr",
"created_on": "2025-07-09 20:57:26.492506",
"dependencies": []
},
"created_on": "2025-07-09 20:57:26.492506",
"inserted_on": "2025-07-09 21:36:17.628847",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0310361087322235,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.031036108732224e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359280122204629,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.382160118856921e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_699137396381_006-1752094126-tr",
"path": "tr/TE_156715955670_007-and-MO_699137396381_006-1752094126-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_699137396381_006-1752094126-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"short-id": "MO_699137396381_006",
"kimid-prefix": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"kimid-typecode": "mo",
"kimid-number": "699137396381",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb",
"type": "mo",
"kimnum": "699137396381",
"version": 6,
"shortcode": "MO_699137396381",
"kimcode": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"path": "mo/EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"approved": true,
"_id": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Pb.html",
"contributor-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"description": "Empirical many-body potentials of the glue-type have been constructed for the Al\u2013Pb system using the 'force matching' method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al\u2013Pb phase diagram which is in fair agreement with experimental data.",
"developer": [
"ef8a3037-b0a8-400a-9eb2-096acbc02685",
"8c4717b1-1119-4c3e-a0d5-91ca55edc562",
"dfa59905-98ff-4499-9d7a-d839b3c3070f",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"e80c17f0-a08e-4790-a835-cc884729bbc0"
],
"doi": "10.25950/5995bdbb",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "ef8a3037-b0a8-400a-9eb2-096acbc02685",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00002-1",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "8",
"pages": "1753--1761",
"recordkey": "MO_699137396381_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and D. J. Siegel and J. B. Adams and O. N. Myrasov and X.-Y. Liu",
"doi": "10.1016/S1359-6454(00)00158-0",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "13",
"pages": "3621",
"recordkey": "MO_699137396381_006b",
"recordtype": "article",
"title": "Corrigendum: {D}evelopment of glue-type potentials for the {A}l--{P}b system: phase diagram calculation",
"volume": "48",
"year": "2000"
},
{
"author": "A. Landa and P. Wynblatt and E. Johnson and U. Dahmen",
"doi": "10.1016/S1359-6454(00)00059-8",
"issn": "1359-6454",
"journal": "Acta Materialia",
"number": "10",
"pages": "2557--2563",
"recordkey": "MO_699137396381_006c",
"recordtype": "article",
"title": "Computer simulation of P{b}/{A}l interfaces",
"volume": "48",
"year": "2000"
}
],
"species": [
"Al",
"Pb"
],
"title": "Glue potential (LAMMPS cubic hermite tabulation) for the Al-Pb system developed by Landa et al. (2000) v006",
"created_on": "2025-07-09 19:42:03.752206"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_699137396381_006-1752094126-tr",
"created_on": "2025-07-09 21:13:58.339418",
"dependencies": []
},
"created_on": "2025-07-09 21:13:58.339418",
"inserted_on": "2025-07-09 22:01:26.785316",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.23535692691803,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.23535692691803e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2545290493693733,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.214330397573842e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_678952612413_001-1752095568-tr",
"path": "tr/TE_201065028814_007-and-MO_678952612413_001-1752095568-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_678952612413_001-1752095568-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"short-id": "MO_678952612413_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"kimid-typecode": "mo",
"kimid-number": "678952612413",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"type": "mo",
"kimnum": "678952612413",
"version": 1,
"shortcode": "MO_678952612413",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Co system developed by Pun, Yamakov and Mishin (2013).",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/b93ead34",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_678952612413_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-09 19:42:21.581424"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_678952612413_001-1752095568-tr",
"created_on": "2025-07-09 21:21:36.910199",
"dependencies": []
},
"created_on": "2025-07-09 21:21:36.910199",
"inserted_on": "2025-07-09 22:20:11.891846",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.0465386509895325,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.046538650989533e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4690742138331983,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.95589301301547e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_678952612413_001-1752095548-tr",
"path": "tr/TE_586085652256_007-and-MO_678952612413_001-1752095548-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_678952612413_001-1752095548-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"short-id": "MO_678952612413_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"kimid-typecode": "mo",
"kimid-number": "678952612413",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"type": "mo",
"kimnum": "678952612413",
"version": 1,
"shortcode": "MO_678952612413",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Co system developed by Pun, Yamakov and Mishin (2013).",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/b93ead34",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_678952612413_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-09 19:42:21.581424"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_678952612413_001-1752095548-tr",
"created_on": "2025-07-09 21:22:59.972250",
"dependencies": []
},
"created_on": "2025-07-09 21:22:59.972250",
"inserted_on": "2025-07-09 22:24:36.201230",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.740675061941147,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740675061941147e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9614070200997564,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.744697131367398e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_678952612413_001-1752095557-tr",
"path": "tr/TE_272202056996_007-and-MO_678952612413_001-1752095557-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_678952612413_001-1752095557-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"short-id": "MO_678952612413_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"kimid-typecode": "mo",
"kimid-number": "678952612413",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"type": "mo",
"kimnum": "678952612413",
"version": 1,
"shortcode": "MO_678952612413",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Co system developed by Pun, Yamakov and Mishin (2013).",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/b93ead34",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_678952612413_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-09 19:42:21.581424"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_678952612413_001-1752095557-tr",
"created_on": "2025-07-09 21:31:48.012939",
"dependencies": []
},
"created_on": "2025-07-09 21:31:48.012939",
"inserted_on": "2025-07-09 22:40:07.978317",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.05000014603138,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.05000014603138e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3599999884847236,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313471790492e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_678952612413_001-1752095538-tr",
"path": "tr/TE_156715955670_007-and-MO_678952612413_001-1752095538-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_678952612413_001-1752095538-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"short-id": "MO_678952612413_001",
"kimid-prefix": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"kimid-typecode": "mo",
"kimid-number": "678952612413",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_PunYamakovMishin_2013_AlCo",
"type": "mo",
"kimnum": "678952612413",
"version": 1,
"shortcode": "MO_678952612413",
"kimcode": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"path": "mo/EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"approved": true,
"_id": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Co)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Co system developed by Pun, Yamakov and Mishin (2013).",
"developer": [
"d638859f-e5e8-4593-b51e-aa4524a12b92",
"201572cf-870c-477f-b34f-3a6481002dee",
"02eb69dc-bae3-460c-aaf4-1513724c986f"
],
"doi": "10.25950/b93ead34",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
"doi": "10.1088/0965-0393/23/6/065006",
"journal": "Modelling and Simulation in Materials Science and Engineering",
"number": "6",
"pages": "065006",
"recordkey": "MO_678952612413_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
"volume": "23",
"year": "2015"
}
],
"species": [
"Al",
"Co"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Co system developed by Pun, Yamakov and Mishin (2013) v001",
"created_on": "2025-07-09 19:42:21.581424"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_678952612413_001-1752095538-tr",
"created_on": "2025-07-09 21:31:49.947964",
"dependencies": []
},
"created_on": "2025-07-09 21:31:49.947964",
"inserted_on": "2025-07-09 22:40:50.204695",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.631564617156982,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.631564617156982e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4697496351211083,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.956975157221065e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_664470114311_006-1752096608-tr",
"path": "tr/TE_586085652256_007-and-MO_664470114311_006-1752096608-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_664470114311_006-1752096608-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"short-id": "MO_664470114311_006",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "664470114311",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_ZopeMishin_2003_Al",
"type": "mo",
"kimnum": "664470114311",
"version": 6,
"shortcode": "MO_664470114311",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html). See also https://www.ctcms.nist.gov/potentials/Download/Al-YM2/Al03_releaseNotes_1.pdf",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al developed by Zope and Mishin (2003) as part of a Ti-Al alloy potential (see source citation).",
"developer": [
"ad4db98d-b56e-499f-8616-36f649e09323",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"doi": "10.25950/23d32338",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_664470114311_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zope and Mishin (2003) v006",
"created_on": "2025-07-09 19:42:33.536570"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_664470114311_006-1752096608-tr",
"created_on": "2025-07-09 21:43:57.263193",
"dependencies": []
},
"created_on": "2025-07-09 21:43:57.263193",
"inserted_on": "2025-07-09 22:57:56.849928",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2355295419692993,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.2355295419693e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2613040596070997,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.225185160671838e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_664470114311_006-1752096622-tr",
"path": "tr/TE_201065028814_007-and-MO_664470114311_006-1752096622-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_664470114311_006-1752096622-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"short-id": "MO_664470114311_006",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "664470114311",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_ZopeMishin_2003_Al",
"type": "mo",
"kimnum": "664470114311",
"version": 6,
"shortcode": "MO_664470114311",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html). See also https://www.ctcms.nist.gov/potentials/Download/Al-YM2/Al03_releaseNotes_1.pdf",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al developed by Zope and Mishin (2003) as part of a Ti-Al alloy potential (see source citation).",
"developer": [
"ad4db98d-b56e-499f-8616-36f649e09323",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"doi": "10.25950/23d32338",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_664470114311_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zope and Mishin (2003) v006",
"created_on": "2025-07-09 19:42:33.536570"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_664470114311_006-1752096622-tr",
"created_on": "2025-07-09 21:44:02.945265",
"dependencies": []
},
"created_on": "2025-07-09 21:44:02.945265",
"inserted_on": "2025-07-09 22:59:49.902598",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050000011920929,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050000011920929e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3539206083100375,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.373573230925408e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_664470114311_006-1752096602-tr",
"path": "tr/TE_156715955670_007-and-MO_664470114311_006-1752096602-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_664470114311_006-1752096602-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"short-id": "MO_664470114311_006",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "664470114311",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_ZopeMishin_2003_Al",
"type": "mo",
"kimnum": "664470114311",
"version": 6,
"shortcode": "MO_664470114311",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html). See also https://www.ctcms.nist.gov/potentials/Download/Al-YM2/Al03_releaseNotes_1.pdf",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al developed by Zope and Mishin (2003) as part of a Ti-Al alloy potential (see source citation).",
"developer": [
"ad4db98d-b56e-499f-8616-36f649e09323",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"doi": "10.25950/23d32338",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_664470114311_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zope and Mishin (2003) v006",
"created_on": "2025-07-09 19:42:33.536570"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_664470114311_006-1752096602-tr",
"created_on": "2025-07-09 21:59:08.467010",
"dependencies": []
},
"created_on": "2025-07-09 21:59:08.467010",
"inserted_on": "2025-07-09 23:00:59.611347",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7257763743400574,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.725776374340057e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0573096537276108,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.898350090105008e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_664470114311_006-1752096617-tr",
"path": "tr/TE_272202056996_007-and-MO_664470114311_006-1752096617-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_664470114311_006-1752096617-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"short-id": "MO_664470114311_006",
"kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_Al",
"kimid-typecode": "mo",
"kimid-number": "664470114311",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_ZopeMishin_2003_Al",
"type": "mo",
"kimnum": "664470114311",
"version": 6,
"shortcode": "MO_664470114311",
"kimcode": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"path": "mo/EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"approved": true,
"_id": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html). See also https://www.ctcms.nist.gov/potentials/Download/Al-YM2/Al03_releaseNotes_1.pdf",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "EAM potential for Al developed by Zope and Mishin (2003) as part of a Ti-Al alloy potential (see source citation).",
"developer": [
"ad4db98d-b56e-499f-8616-36f649e09323",
"201572cf-870c-477f-b34f-3a6481002dee"
],
"doi": "10.25950/23d32338",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Zope, Rajendra R. and Mishin, Y.",
"doi": "10.1103/PhysRevB.68.024102",
"issue": "2",
"journal": "Physical Review B",
"month": "Jul",
"numpages": "14",
"pages": "024102",
"publisher": "American Physical Society",
"recordkey": "MO_664470114311_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
"volume": "68",
"year": "2003"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zope and Mishin (2003) v006",
"created_on": "2025-07-09 19:42:33.536570"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_664470114311_006-1752096617-tr",
"created_on": "2025-07-09 21:59:10.401044",
"dependencies": []
},
"created_on": "2025-07-09 21:59:10.401044",
"inserted_on": "2025-07-09 23:01:46.659745",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.238405779004097,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.238405779004097e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.30883305127336,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.301335000557101e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_658278549784_006-1752171176-tr",
"path": "tr/TE_201065028814_007-and-MO_658278549784_006-1752171176-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_658278549784_006-1752171176-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"short-id": "MO_658278549784_006",
"kimid-prefix": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "658278549784",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"type": "mo",
"kimnum": "658278549784",
"version": 6,
"shortcode": "MO_658278549784",
"kimcode": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"path": "mo/EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "The potential was developed to study solidification in Al-rich Al-Mg alloys. \r\n\r\nDifferent approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid\u2013liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid\u2013liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al\u2013Mg phase diagram.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"8f1fcf33-4166-48fb-b8f8-c5ed7845db5e",
"7f1c9dc9-4185-4c36-ab0b-44056f8cbf69",
"bc2265e7-05b0-4ea3-8ac1-53b7a075ac0b"
],
"doi": "10.25950/2f66ec45",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "M. I. Mendelev and M. Asta and M. J. Rahman and J. J. Hoyt",
"doi": "10.1080/14786430903260727",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3269--3285",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_658278549784_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of solid--liquid interface properties in {Al}--{Mg} alloys",
"volume": "89",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v006",
"created_on": "2025-07-10 17:53:58.096086"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_658278549784_006-1752171176-tr",
"created_on": "2025-07-10 18:18:07.190679",
"dependencies": []
},
"created_on": "2025-07-10 18:18:07.190679",
"inserted_on": "2025-07-10 18:37:10.255975",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.786749072372913,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.786749072372914e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.598449803867275,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.16317556037803e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_658278549784_006-1752171157-tr",
"path": "tr/TE_586085652256_007-and-MO_658278549784_006-1752171157-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_658278549784_006-1752171157-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"short-id": "MO_658278549784_006",
"kimid-prefix": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "658278549784",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"type": "mo",
"kimnum": "658278549784",
"version": 6,
"shortcode": "MO_658278549784",
"kimcode": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"path": "mo/EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "The potential was developed to study solidification in Al-rich Al-Mg alloys. \r\n\r\nDifferent approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid\u2013liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid\u2013liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al\u2013Mg phase diagram.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"8f1fcf33-4166-48fb-b8f8-c5ed7845db5e",
"7f1c9dc9-4185-4c36-ab0b-44056f8cbf69",
"bc2265e7-05b0-4ea3-8ac1-53b7a075ac0b"
],
"doi": "10.25950/2f66ec45",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "M. I. Mendelev and M. Asta and M. J. Rahman and J. J. Hoyt",
"doi": "10.1080/14786430903260727",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3269--3285",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_658278549784_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of solid--liquid interface properties in {Al}--{Mg} alloys",
"volume": "89",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v006",
"created_on": "2025-07-10 17:53:58.096086"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_658278549784_006-1752171157-tr",
"created_on": "2025-07-10 18:18:16.521821",
"dependencies": []
},
"created_on": "2025-07-10 18:18:16.521821",
"inserted_on": "2025-07-10 18:39:54.596820",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.045270472764969,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.045270472764969e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.410656986125466,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.464474929759084e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_658278549784_006-1752171147-tr",
"path": "tr/TE_156715955670_007-and-MO_658278549784_006-1752171147-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_658278549784_006-1752171147-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"short-id": "MO_658278549784_006",
"kimid-prefix": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "658278549784",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"type": "mo",
"kimnum": "658278549784",
"version": 6,
"shortcode": "MO_658278549784",
"kimcode": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"path": "mo/EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "The potential was developed to study solidification in Al-rich Al-Mg alloys. \r\n\r\nDifferent approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid\u2013liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid\u2013liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al\u2013Mg phase diagram.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"8f1fcf33-4166-48fb-b8f8-c5ed7845db5e",
"7f1c9dc9-4185-4c36-ab0b-44056f8cbf69",
"bc2265e7-05b0-4ea3-8ac1-53b7a075ac0b"
],
"doi": "10.25950/2f66ec45",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "M. I. Mendelev and M. Asta and M. J. Rahman and J. J. Hoyt",
"doi": "10.1080/14786430903260727",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3269--3285",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_658278549784_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of solid--liquid interface properties in {Al}--{Mg} alloys",
"volume": "89",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v006",
"created_on": "2025-07-10 17:53:58.096086"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_658278549784_006-1752171147-tr",
"created_on": "2025-07-10 18:23:53.461777",
"dependencies": []
},
"created_on": "2025-07-10 18:23:53.461777",
"inserted_on": "2025-07-10 18:44:01.238396",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.713260717689991,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.713260717689991e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0982992259479167,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.964022624954038e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_658278549784_006-1752171170-tr",
"path": "tr/TE_272202056996_007-and-MO_658278549784_006-1752171170-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_658278549784_006-1752171170-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"short-id": "MO_658278549784_006",
"kimid-prefix": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"kimid-typecode": "mo",
"kimid-number": "658278549784",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg",
"type": "mo",
"kimnum": "658278549784",
"version": 6,
"shortcode": "MO_658278549784",
"kimcode": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"path": "mo/EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "The potential was developed to study solidification in Al-rich Al-Mg alloys. \r\n\r\nDifferent approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid\u2013liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid\u2013liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al\u2013Mg phase diagram.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"8f1fcf33-4166-48fb-b8f8-c5ed7845db5e",
"7f1c9dc9-4185-4c36-ab0b-44056f8cbf69",
"bc2265e7-05b0-4ea3-8ac1-53b7a075ac0b"
],
"doi": "10.25950/2f66ec45",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "M. I. Mendelev and M. Asta and M. J. Rahman and J. J. Hoyt",
"doi": "10.1080/14786430903260727",
"journal": "Philosophical Magazine",
"number": "34-36",
"pages": "3269--3285",
"publisher": "Taylor \\& Francis",
"recordkey": "MO_658278549784_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Development of interatomic potentials appropriate for simulation of solid--liquid interface properties in {Al}--{Mg} alloys",
"volume": "89",
"year": "2009"
}
],
"species": [
"Al",
"Mg"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v006",
"created_on": "2025-07-10 17:53:58.096086"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_658278549784_006-1752171170-tr",
"created_on": "2025-07-10 18:23:58.496849",
"dependencies": []
},
"created_on": "2025-07-10 18:23:58.496849",
"inserted_on": "2025-07-10 18:45:50.369560",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.2353655397892,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.2353655397892e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2545294765832486,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.214331082045931e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_651801486679_006-1752171885-tr",
"path": "tr/TE_201065028814_007-and-MO_651801486679_006-1752171885-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_651801486679_006-1752171885-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"short-id": "MO_651801486679_006",
"kimid-prefix": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"kimid-typecode": "mo",
"kimid-number": "651801486679",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"type": "mo",
"kimnum": "651801486679",
"version": 6,
"shortcode": "MO_651801486679",
"kimcode": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"path": "mo/EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"approved": true,
"_id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"061c584a-da33-4561-a03d-fab52dae81dd",
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"7a040620-c466-4980-8f46-e243b395e117"
],
"doi": "10.25950/fcd5457a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mishin, Y. and Farkas, D. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.59.3393",
"issue": "5",
"journal": "Physical Review B",
"month": "Feb",
"pages": "3393--3407",
"publisher": "American Physical Society",
"recordkey": "MO_651801486679_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations",
"volume": "59",
"year": "1999"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Mishin et al. (1999) v006",
"created_on": "2025-07-10 17:54:04.174166"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_651801486679_006-1752171885-tr",
"created_on": "2025-07-10 18:31:19.458003",
"dependencies": []
},
"created_on": "2025-07-10 18:31:19.458003",
"inserted_on": "2025-07-10 19:03:34.219141",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 6.046537362039089,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 6.046537362039089e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4690782442716275,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.955899470489746e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_651801486679_006-1752171875-tr",
"path": "tr/TE_586085652256_007-and-MO_651801486679_006-1752171875-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_651801486679_006-1752171875-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"short-id": "MO_651801486679_006",
"kimid-prefix": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"kimid-typecode": "mo",
"kimid-number": "651801486679",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"type": "mo",
"kimnum": "651801486679",
"version": 6,
"shortcode": "MO_651801486679",
"kimcode": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"path": "mo/EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"approved": true,
"_id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"061c584a-da33-4561-a03d-fab52dae81dd",
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"7a040620-c466-4980-8f46-e243b395e117"
],
"doi": "10.25950/fcd5457a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mishin, Y. and Farkas, D. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.59.3393",
"issue": "5",
"journal": "Physical Review B",
"month": "Feb",
"pages": "3393--3407",
"publisher": "American Physical Society",
"recordkey": "MO_651801486679_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations",
"volume": "59",
"year": "1999"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Mishin et al. (1999) v006",
"created_on": "2025-07-10 17:54:04.174166"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_651801486679_006-1752171875-tr",
"created_on": "2025-07-10 18:31:25.781089",
"dependencies": []
},
"created_on": "2025-07-10 18:31:25.781089",
"inserted_on": "2025-07-10 19:05:42.013110",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.050004631280899,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.050004631280899e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.359999988288019,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.383313471475338e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_651801486679_006-1752171871-tr",
"path": "tr/TE_156715955670_007-and-MO_651801486679_006-1752171871-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_651801486679_006-1752171871-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"short-id": "MO_651801486679_006",
"kimid-prefix": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"kimid-typecode": "mo",
"kimid-number": "651801486679",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"type": "mo",
"kimnum": "651801486679",
"version": 6,
"shortcode": "MO_651801486679",
"kimcode": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"path": "mo/EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"approved": true,
"_id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"061c584a-da33-4561-a03d-fab52dae81dd",
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"7a040620-c466-4980-8f46-e243b395e117"
],
"doi": "10.25950/fcd5457a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mishin, Y. and Farkas, D. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.59.3393",
"issue": "5",
"journal": "Physical Review B",
"month": "Feb",
"pages": "3393--3407",
"publisher": "American Physical Society",
"recordkey": "MO_651801486679_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations",
"volume": "59",
"year": "1999"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Mishin et al. (1999) v006",
"created_on": "2025-07-10 17:54:04.174166"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_651801486679_006-1752171871-tr",
"created_on": "2025-07-10 18:35:26.221364",
"dependencies": []
},
"created_on": "2025-07-10 18:35:26.221364",
"inserted_on": "2025-07-10 19:08:39.697283",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.7406751960515976,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.740675196051598e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 2.9614133773385523,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.744707316786853e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_651801486679_006-1752171880-tr",
"path": "tr/TE_272202056996_007-and-MO_651801486679_006-1752171880-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_651801486679_006-1752171880-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"short-id": "MO_651801486679_006",
"kimid-prefix": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"kimid-typecode": "mo",
"kimid-number": "651801486679",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MishinFarkasMehl_1999_Al",
"type": "mo",
"kimnum": "651801486679",
"version": 6,
"shortcode": "MO_651801486679",
"kimcode": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"path": "mo/EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"approved": true,
"_id": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "201572cf-870c-477f-b34f-3a6481002dee",
"description": "We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.",
"developer": [
"201572cf-870c-477f-b34f-3a6481002dee",
"061c584a-da33-4561-a03d-fab52dae81dd",
"334e0d1f-993e-4ccc-8bd7-3abc2847ce45",
"7a040620-c466-4980-8f46-e243b395e117"
],
"doi": "10.25950/fcd5457a",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "201572cf-870c-477f-b34f-3a6481002dee",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mishin, Y. and Farkas, D. and Mehl, M. J. and Papaconstantopoulos, D. A.",
"doi": "10.1103/PhysRevB.59.3393",
"issue": "5",
"journal": "Physical Review B",
"month": "Feb",
"pages": "3393--3407",
"publisher": "American Physical Society",
"recordkey": "MO_651801486679_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations",
"volume": "59",
"year": "1999"
}
],
"species": [
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Mishin et al. (1999) v006",
"created_on": "2025-07-10 17:54:04.174166"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_651801486679_006-1752171880-tr",
"created_on": "2025-07-10 18:35:33.547463",
"dependencies": []
},
"created_on": "2025-07-10 18:35:33.547463",
"inserted_on": "2025-07-10 19:11:32.574936",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.946916908025742,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.946916908025742e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.4794944982254448,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.972588149188362e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_577453891941_006-1752181063-tr",
"path": "tr/TE_586085652256_007-and-MO_577453891941_006-1752181063-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_577453891941_006-1752181063-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"short-id": "MO_577453891941_006",
"kimid-prefix": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"kimid-typecode": "mo",
"kimid-number": "577453891941",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"type": "mo",
"kimnum": "577453891941",
"version": 6,
"shortcode": "MO_577453891941",
"kimcode": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"path": "mo/EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al\u2013Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn\u2013L\u00fccke\u2013St\u00fcwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"c3e36b7f-82b0-46cb-9af3-94f80655331e",
"a63b7c75-15ae-411a-9f45-9172a4d35063",
"f22c9e2f-501b-4d72-8162-42370c04da12"
],
"disclaimer": "The Al part of this potential leads to very low free surface energy. The potential may easily produce spontaneous cavity nucleation in MD which will be an artifact of this potential. ",
"doi": "10.25950/f949d675",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mendelev, M.I. and Srolovitz, D.J. and Ackland, G.J. and Han, S.",
"doi": "10.1557/JMR.2005.0024",
"journal": "Journal of Materials Research",
"number": "1",
"pages": "208--218",
"publisher": "Cambridge University Press",
"recordkey": "MO_577453891941_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effect of {Fe} Segregation on the Migration of a Non-Symmetric $\\Sigma$5 Tilt Grain Boundary in {Al}",
"volume": "20",
"year": "2005"
}
],
"species": [
"Al",
"Fe"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Fe system developed by Mendelev et al. (2005) v006",
"created_on": "2025-07-10 20:14:52.598030"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_577453891941_006-1752181063-tr",
"created_on": "2025-07-10 21:04:45.137197",
"dependencies": []
},
"created_on": "2025-07-10 21:04:45.137197",
"inserted_on": "2025-07-10 21:42:12.011589",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.033301845192909,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.03330184519291e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3697054833581475,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.398863388898099e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_577453891941_006-1752181049-tr",
"path": "tr/TE_156715955670_007-and-MO_577453891941_006-1752181049-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_577453891941_006-1752181049-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"short-id": "MO_577453891941_006",
"kimid-prefix": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"kimid-typecode": "mo",
"kimid-number": "577453891941",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"type": "mo",
"kimnum": "577453891941",
"version": 6,
"shortcode": "MO_577453891941",
"kimcode": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"path": "mo/EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al\u2013Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn\u2013L\u00fccke\u2013St\u00fcwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"c3e36b7f-82b0-46cb-9af3-94f80655331e",
"a63b7c75-15ae-411a-9f45-9172a4d35063",
"f22c9e2f-501b-4d72-8162-42370c04da12"
],
"disclaimer": "The Al part of this potential leads to very low free surface energy. The potential may easily produce spontaneous cavity nucleation in MD which will be an artifact of this potential. ",
"doi": "10.25950/f949d675",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mendelev, M.I. and Srolovitz, D.J. and Ackland, G.J. and Han, S.",
"doi": "10.1557/JMR.2005.0024",
"journal": "Journal of Materials Research",
"number": "1",
"pages": "208--218",
"publisher": "Cambridge University Press",
"recordkey": "MO_577453891941_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effect of {Fe} Segregation on the Migration of a Non-Symmetric $\\Sigma$5 Tilt Grain Boundary in {Al}",
"volume": "20",
"year": "2005"
}
],
"species": [
"Al",
"Fe"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Fe system developed by Mendelev et al. (2005) v006",
"created_on": "2025-07-10 20:14:52.598030"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_577453891941_006-1752181049-tr",
"created_on": "2025-07-10 21:04:50.800375",
"dependencies": []
},
"created_on": "2025-07-10 21:04:50.800375",
"inserted_on": "2025-07-10 21:44:05.655029",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.219219833612442,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.219219833612442e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.2962148113478014,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.281118351386165e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_577453891941_006-1752181075-tr",
"path": "tr/TE_201065028814_007-and-MO_577453891941_006-1752181075-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_577453891941_006-1752181075-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"short-id": "MO_577453891941_006",
"kimid-prefix": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"kimid-typecode": "mo",
"kimid-number": "577453891941",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"type": "mo",
"kimnum": "577453891941",
"version": 6,
"shortcode": "MO_577453891941",
"kimcode": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"path": "mo/EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al\u2013Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn\u2013L\u00fccke\u2013St\u00fcwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"c3e36b7f-82b0-46cb-9af3-94f80655331e",
"a63b7c75-15ae-411a-9f45-9172a4d35063",
"f22c9e2f-501b-4d72-8162-42370c04da12"
],
"disclaimer": "The Al part of this potential leads to very low free surface energy. The potential may easily produce spontaneous cavity nucleation in MD which will be an artifact of this potential. ",
"doi": "10.25950/f949d675",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mendelev, M.I. and Srolovitz, D.J. and Ackland, G.J. and Han, S.",
"doi": "10.1557/JMR.2005.0024",
"journal": "Journal of Materials Research",
"number": "1",
"pages": "208--218",
"publisher": "Cambridge University Press",
"recordkey": "MO_577453891941_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effect of {Fe} Segregation on the Migration of a Non-Symmetric $\\Sigma$5 Tilt Grain Boundary in {Al}",
"volume": "20",
"year": "2005"
}
],
"species": [
"Al",
"Fe"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Fe system developed by Mendelev et al. (2005) v006",
"created_on": "2025-07-10 20:14:52.598030"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_577453891941_006-1752181075-tr",
"created_on": "2025-07-10 21:04:57.048569",
"dependencies": []
},
"created_on": "2025-07-10 21:04:57.048569",
"inserted_on": "2025-07-10 21:46:37.971021",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.708788812160492,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.708788812160492e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.039940236405811,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.870521215525827e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_577453891941_006-1752181069-tr",
"path": "tr/TE_272202056996_007-and-MO_577453891941_006-1752181069-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_577453891941_006-1752181069-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"short-id": "MO_577453891941_006",
"kimid-prefix": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"kimid-typecode": "mo",
"kimid-number": "577453891941",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe",
"type": "mo",
"kimnum": "577453891941",
"version": 6,
"shortcode": "MO_577453891941",
"kimcode": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"path": "mo/EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"approved": true,
"_id": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "http://www.ctcms.nist.gov/potentials/Al.html",
"contributor-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"description": "We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al\u2013Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn\u2013L\u00fccke\u2013St\u00fcwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results.",
"developer": [
"f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"c3e36b7f-82b0-46cb-9af3-94f80655331e",
"a63b7c75-15ae-411a-9f45-9172a4d35063",
"f22c9e2f-501b-4d72-8162-42370c04da12"
],
"disclaimer": "The Al part of this potential leads to very low free surface energy. The potential may easily produce spontaneous cavity nucleation in MD which will be an artifact of this potential. ",
"doi": "10.25950/f949d675",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "f3251c9e-5721-45a2-a0fc-1e48977d95e2",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Mendelev, M.I. and Srolovitz, D.J. and Ackland, G.J. and Han, S.",
"doi": "10.1557/JMR.2005.0024",
"journal": "Journal of Materials Research",
"number": "1",
"pages": "208--218",
"publisher": "Cambridge University Press",
"recordkey": "MO_577453891941_006a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Effect of {Fe} Segregation on the Migration of a Non-Symmetric $\\Sigma$5 Tilt Grain Boundary in {Al}",
"volume": "20",
"year": "2005"
}
],
"species": [
"Al",
"Fe"
],
"title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Al-Fe system developed by Mendelev et al. (2005) v006",
"created_on": "2025-07-10 20:14:52.598030"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_006",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_577453891941_006-1752181069-tr",
"created_on": "2025-07-10 21:07:28.690975",
"dependencies": []
},
"created_on": "2025-07-10 21:07:28.690975",
"inserted_on": "2025-07-10 21:50:34.542196",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"sc"
]
},
"species": {
"source-value": [
"Al"
]
},
"a": {
"source-value": 2.754334442317486,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 2.754334442317486e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
]
]
},
"space-group": {
"source-value": "Pm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.0075484709427807,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 4.818623885766951e-19
},
"meta": {
"uuid": "TE_272202056996_007-and-MO_559870613549_001-1752181725-tr",
"path": "tr/TE_272202056996_007-and-MO_559870613549_001-1752181725-tr",
"type": "tr",
"_id": "TE_272202056996_007-and-MO_559870613549_001-1752181725-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"short-id": "TE_272202056996_007",
"kimid-prefix": "LatticeConstantCubicEnergy_sc_Al",
"kimid-typecode": "te",
"kimid-number": "272202056996",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_sc_Al",
"type": "te",
"kimnum": "272202056996",
"version": 7,
"shortcode": "TE_272202056996",
"kimcode": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"path": "te/LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for sc Al v007",
"created_on": "2023-11-29 00:01:04.717816"
},
"subject": {
"extended-id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"short-id": "MO_559870613549_001",
"kimid-prefix": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"kimid-typecode": "mo",
"kimid-number": "559870613549",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"type": "mo",
"kimnum": "559870613549",
"version": 1,
"shortcode": "MO_559870613549",
"kimcode": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"path": "mo/EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"approved": true,
"_id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu et al. (1997) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al. The potential is fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures.",
"developer": [
"b82cf35a-3951-457f-b45a-2ba4f8851270",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"d0bc6ff5-3fa3-4335-a7fb-ba9fb055382d",
"2de8974d-e661-49d7-b192-7ffa908aa299",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981"
],
"doi": "10.25950/24a733a5",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Liu, Xiang-Yang and Ohotnicky, P.P. and Adams, J.B. and Rohrer, C.Lane and Hyland, R.W.",
"doi": "10.1016/S0039-6028(96)01154-5",
"journal": "Surface Science",
"number": "2",
"pages": "357 - 370",
"recordkey": "MO_559870613549_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Anisotropic surface segregation in Al-Mg alloys",
"volume": "373",
"year": "1997"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu et al. (1997) v001",
"created_on": "2025-07-10 20:15:05.123199"
},
"test": "LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007",
"model": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"domain": "openkim.org",
"test-result-id": "TE_272202056996_007-and-MO_559870613549_001-1752181725-tr",
"created_on": "2025-07-10 21:12:57.519985",
"dependencies": []
},
"created_on": "2025-07-10 21:12:57.519985",
"inserted_on": "2025-07-10 21:57:45.844222",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"bcc"
]
},
"species": {
"source-value": [
"Al",
"Al"
]
},
"a": {
"source-value": 3.1480502262711525,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 3.148050226271153e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Im-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3032203234032314,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.29234241911058e-19
},
"meta": {
"uuid": "TE_201065028814_007-and-MO_559870613549_001-1752181734-tr",
"path": "tr/TE_201065028814_007-and-MO_559870613549_001-1752181734-tr",
"type": "tr",
"_id": "TE_201065028814_007-and-MO_559870613549_001-1752181734-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"short-id": "TE_201065028814_007",
"kimid-prefix": "LatticeConstantCubicEnergy_bcc_Al",
"kimid-typecode": "te",
"kimid-number": "201065028814",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_bcc_Al",
"type": "te",
"kimnum": "201065028814",
"version": 7,
"shortcode": "TE_201065028814",
"kimcode": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"path": "te/LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
"created_on": "2023-11-28 22:52:05.085871"
},
"subject": {
"extended-id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"short-id": "MO_559870613549_001",
"kimid-prefix": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"kimid-typecode": "mo",
"kimid-number": "559870613549",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"type": "mo",
"kimnum": "559870613549",
"version": 1,
"shortcode": "MO_559870613549",
"kimcode": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"path": "mo/EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"approved": true,
"_id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu et al. (1997) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al. The potential is fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures.",
"developer": [
"b82cf35a-3951-457f-b45a-2ba4f8851270",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"d0bc6ff5-3fa3-4335-a7fb-ba9fb055382d",
"2de8974d-e661-49d7-b192-7ffa908aa299",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981"
],
"doi": "10.25950/24a733a5",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Liu, Xiang-Yang and Ohotnicky, P.P. and Adams, J.B. and Rohrer, C.Lane and Hyland, R.W.",
"doi": "10.1016/S0039-6028(96)01154-5",
"journal": "Surface Science",
"number": "2",
"pages": "357 - 370",
"recordkey": "MO_559870613549_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Anisotropic surface segregation in Al-Mg alloys",
"volume": "373",
"year": "1997"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu et al. (1997) v001",
"created_on": "2025-07-10 20:15:05.123199"
},
"test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
"model": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"domain": "openkim.org",
"test-result-id": "TE_201065028814_007-and-MO_559870613549_001-1752181734-tr",
"created_on": "2025-07-10 21:13:07.209198",
"dependencies": []
},
"created_on": "2025-07-10 21:13:07.209198",
"inserted_on": "2025-07-10 22:01:18.172792",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"fcc"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 4.0320823937654495,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 4.03208239376545e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.0,
0.5,
0.5
]
]
},
"space-group": {
"source-value": "Fm-3m"
},
"cohesive-potential-energy": {
"source-value": 3.3600527231373856,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 5.38339796201879e-19
},
"meta": {
"uuid": "TE_156715955670_007-and-MO_559870613549_001-1752181706-tr",
"path": "tr/TE_156715955670_007-and-MO_559870613549_001-1752181706-tr",
"type": "tr",
"_id": "TE_156715955670_007-and-MO_559870613549_001-1752181706-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"short-id": "TE_156715955670_007",
"kimid-prefix": "LatticeConstantCubicEnergy_fcc_Al",
"kimid-typecode": "te",
"kimid-number": "156715955670",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_fcc_Al",
"type": "te",
"kimnum": "156715955670",
"version": 7,
"shortcode": "TE_156715955670",
"kimcode": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"path": "te/LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of fcc Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
"created_on": "2023-11-28 23:37:58.990195"
},
"subject": {
"extended-id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"short-id": "MO_559870613549_001",
"kimid-prefix": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"kimid-typecode": "mo",
"kimid-number": "559870613549",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"type": "mo",
"kimnum": "559870613549",
"version": 1,
"shortcode": "MO_559870613549",
"kimcode": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"path": "mo/EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"approved": true,
"_id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu et al. (1997) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al. The potential is fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures.",
"developer": [
"b82cf35a-3951-457f-b45a-2ba4f8851270",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"d0bc6ff5-3fa3-4335-a7fb-ba9fb055382d",
"2de8974d-e661-49d7-b192-7ffa908aa299",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981"
],
"doi": "10.25950/24a733a5",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Liu, Xiang-Yang and Ohotnicky, P.P. and Adams, J.B. and Rohrer, C.Lane and Hyland, R.W.",
"doi": "10.1016/S0039-6028(96)01154-5",
"journal": "Surface Science",
"number": "2",
"pages": "357 - 370",
"recordkey": "MO_559870613549_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Anisotropic surface segregation in Al-Mg alloys",
"volume": "373",
"year": "1997"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu et al. (1997) v001",
"created_on": "2025-07-10 20:15:05.123199"
},
"test": "LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007",
"model": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"domain": "openkim.org",
"test-result-id": "TE_156715955670_007-and-MO_559870613549_001-1752181706-tr",
"created_on": "2025-07-10 21:15:38.783405",
"dependencies": []
},
"created_on": "2025-07-10 21:15:38.783405",
"inserted_on": "2025-07-10 22:04:34.736537",
"latest": true
},
{
"property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"instance-id": 2,
"short-name": {
"source-value": [
"diamond"
]
},
"species": {
"source-value": [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
]
},
"a": {
"source-value": 5.989898681640625,
"source-unit": "angstrom",
"si-unit": "m",
"si-value": 5.989898681640626e-10
},
"basis-atom-coordinates": {
"source-value": [
[
0.0,
0.0,
0.0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
]
]
},
"space-group": {
"source-value": "Fd-3m"
},
"cohesive-potential-energy": {
"source-value": 2.494197166185897,
"source-unit": "eV",
"si-unit": "kg m^2 / s^2",
"si-value": 3.996144420252058e-19
},
"meta": {
"uuid": "TE_586085652256_007-and-MO_559870613549_001-1752181715-tr",
"path": "tr/TE_586085652256_007-and-MO_559870613549_001-1752181715-tr",
"type": "tr",
"_id": "TE_586085652256_007-and-MO_559870613549_001-1752181715-tr",
"runner": {
"extended-id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"short-id": "TE_586085652256_007",
"kimid-prefix": "LatticeConstantCubicEnergy_diamond_Al",
"kimid-typecode": "te",
"kimid-number": "586085652256",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy_diamond_Al",
"type": "te",
"kimnum": "586085652256",
"version": 7,
"shortcode": "TE_586085652256",
"kimcode": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"path": "te/LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"makeable": true,
"runner": true,
"driver": {
"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"short-id": "TD_475411767977_007",
"kimid-prefix": "LatticeConstantCubicEnergy",
"kimid-typecode": "td",
"kimid-number": "475411767977",
"kimid-version": "007",
"kimid-version-as-integer": 7,
"name": "LatticeConstantCubicEnergy",
"type": "td",
"kimnum": "475411767977",
"version": 7,
"shortcode": "TD_475411767977",
"kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007",
"path": "td/LatticeConstantCubicEnergy__TD_475411767977_007",
"approved": true,
"_id": "LatticeConstantCubicEnergy__TD_475411767977_007",
"makeable": true,
"driver": true,
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.",
"developer": [
"4d62befd-21c4-42b8-a472-86132e6591f3",
"c429164b-1b03-4ce3-a3a8-2568dd2bc449"
],
"doi": "10.25950/2765e3bf",
"domain": "openkim.org",
"executables": [
"runner",
"test_template/runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal",
"tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"
],
"publication-year": "2019",
"simulator-name": "ase",
"title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
"created_on": "2023-11-03 17:47:19.222850"
},
"dependencies": [],
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"description": "Equilibrium lattice constant and cohesive energy of diamond Al at zero temperature and pressure.",
"disclaimer": "This Test was computer-generated",
"domain": "openkim.org",
"executables": [
"runner"
],
"kim-api-version": "2.0",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"matching-models": [
"standard-models"
],
"publication-year": "2019",
"species": [
"Al"
],
"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
"title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
"created_on": "2023-11-28 23:14:54.745748"
},
"subject": {
"extended-id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"short-id": "MO_559870613549_001",
"kimid-prefix": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"kimid-typecode": "mo",
"kimid-number": "559870613549",
"kimid-version": "001",
"kimid-version-as-integer": 1,
"name": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg",
"type": "mo",
"kimnum": "559870613549",
"version": 1,
"shortcode": "MO_559870613549",
"kimcode": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"path": "mo/EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"approved": true,
"_id": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"makeable": true,
"subject": true,
"driver": {
"extended-id": "EAM_Dynamo__MD_120291908751_006",
"short-id": "MD_120291908751_006",
"kimid-prefix": "EAM_Dynamo",
"kimid-typecode": "md",
"kimid-number": "120291908751",
"kimid-version": "006",
"kimid-version-as-integer": 6,
"name": "EAM_Dynamo",
"type": "md",
"kimnum": "120291908751",
"version": 6,
"shortcode": "MD_120291908751",
"kimcode": "EAM_Dynamo__MD_120291908751_006",
"path": "md/EAM_Dynamo__MD_120291908751_006",
"approved": true,
"_id": "EAM_Dynamo__MD_120291908751_006",
"makeable": true,
"driver": true,
"contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
"description": "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.",
"developer": [
"0bd1b457-8e6a-46e9-8daf-b7388550ec15",
"05936d64-2312-402a-9873-5b6799e9f6db",
"7126cfb2-333b-4d07-b33e-a00a5523fb0e",
"72b3a58d-370e-4c01-8316-e6d9de0eb361"
],
"doi": "10.25950/233cb735",
"domain": "openkim.org",
"executables": [
"CreateDispatch.sh"
],
"kim-api-version": "2.3",
"maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
"publication-year": "2025",
"simulator-potential-compatibility": [
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/alloy"
},
{
"compatibility": "full",
"compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
"simulator-name": "LAMMPS",
"simulator-potential": "eam/fs"
}
],
"source-citations": [
{
"author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
"doi": "10.1103/PhysRevB.33.7983",
"issue": "12",
"journal": "Phys. Rev. B",
"pages": "7983--7991",
"publisher": "American Physical Society",
"recordkey": "MD_120291908751_006a",
"recordtype": "article",
"title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
"volume": "33",
"year": "1986"
},
{
"author": "S. Plimpton",
"doi": "10.1006/jcph.1995.1039",
"journal": "Journal of Computational Physics",
"number": "1",
"pages": "1--19",
"recordkey": "MD_120291908751_006b",
"recordtype": "article",
"title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
"volume": "117",
"year": "1995"
}
],
"title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006",
"created_on": "2025-06-20 18:16:08.274316"
},
"content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg)",
"contributor-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"description": "EAM potential for the Al-Mg system developed by Liu et al. (1997) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al. The potential is fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures.",
"developer": [
"b82cf35a-3951-457f-b45a-2ba4f8851270",
"709909da-42d0-4f42-9878-5c92d5ef7176",
"d0bc6ff5-3fa3-4335-a7fb-ba9fb055382d",
"2de8974d-e661-49d7-b192-7ffa908aa299",
"ba72d8e2-f5fb-4a80-9802-d83599b2d981"
],
"doi": "10.25950/24a733a5",
"domain": "openkim.org",
"kim-api-version": "2.0",
"maintainer-id": "360c0aed-48ce-45f6-ba13-337f12a531e8",
"model-driver": "EAM_Dynamo__MD_120291908751_006",
"potential-type": "eam",
"publication-year": "2025",
"source-citations": [
{
"author": "Liu, Xiang-Yang and Ohotnicky, P.P. and Adams, J.B. and Rohrer, C.Lane and Hyland, R.W.",
"doi": "10.1016/S0039-6028(96)01154-5",
"journal": "Surface Science",
"number": "2",
"pages": "357 - 370",
"recordkey": "MO_559870613549_001a",
"recordprimary": "recordprimary",
"recordtype": "article",
"title": "Anisotropic surface segregation in Al-Mg alloys",
"volume": "373",
"year": "1997"
}
],
"species": [
"Mg",
"Al"
],
"title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu et al. (1997) v001",
"created_on": "2025-07-10 20:15:05.123199"
},
"test": "LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007",
"model": "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_001",
"domain": "openkim.org",
"test-result-id": "TE_586085652256_007-and-MO_559870613549_001-1752181715-tr",
"created_on": "2025-07-10 21:15:40.770446",
"dependencies": []
},
"created_on": "2025-07-10 21:15:40.770446",
"inserted_on": "2025-07-10 22:05:25.667895",
"latest": true
}
]