OpenKIM Query

Examples
Basic usage Specifying SI units Retrieving multiple keys

A square-bracketed list containing the Test name. The following formats are accepted: ["CC_DDDDDDDDDDDD"], ["TestName__CC_DDDDDDDDDDDD"], ["CC_DDDDDDDDDDDD_VVV"], ["TestName__CC_DDDDDDDDDDDD_VVV"]. Generally, the three digit version extension (VVV) should be omitted so that the latest version of the Test will be queried on. For more on KIM IDs, refer to the Guide to KIM IDs.

Accepted formats are identical to those above and, similar to above, the three digit version extension should generally be omitted.

A square-bracketed, comma-separated list of quoted strings corresponding to standard elemental symbols (case sensitive). Test Results returned will be required to contain each element listed. If an empty array list is requested, only properties that specifically lack a "species" field will match.

A square-bracketed list containing the property name. May be specified as either the short name of a Property Definition, e.g. structure-cubic-crystal-npt, or the full property ID, e.g. ["tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt"]. Only the short name should generally be used so that the latest version of the Property Definition is queried on. See here for a current list of Property Definitions.

Ordered array of keys specified as a square-bracketed, comma-separated list of quoted strings. The order of the keys must correspond to the order of the entries in the 'Units' field below.

A square-bracketed, comma-separated list of quoted strings indicating the desired units that the value of each key should be returned in. The order of the entries in this list should correspond to the order of the entries in the 'Keys' field above. Valid strings for units are any of those recognized by the GNU units utility, or the special string "SI". Keys which are unitless must have a value of null (case-sensitive and unquoted).

Examples
Get all jobs that are currently running Get all Test Drivers in the database Get all fcc Al lattice constants and the Model that ran them
Longest running Test name and time Get a 10 line tail of the logs Get the lowest energy crystal structure for each Model using Al

Things you want true, as a dictionary of key value pairs, e.g. {"type": "td"} makes sure that all objects are test drivers.

Things you want back, as a dictionary of booleans, e.g. {"type":1, "path":1} returns just type and path (and '_id')

A mongodb aggregation pipeline. Use $sort, $limit, $skip, and $distinct aggregation pipeline stages instead of entering in their respective fields below if using aggregate(). For more information, check the docs

Database you want, valid options are [obj, data, job, log, agent]

Things you want sorted on, as a string, or a list with direction, e.g. "kimcode" sorts on kimcode, [["kimcode", -1]] gives reverse kimcode

How many you want, an integer, how it stops, leave empty for all

How many you want to skip, relevant if ordered

Things you want distinct, just a key, e.g. "type" would return distinct type fields. Note, this doesn't play well with others.

Reduce result to an array where the columns are ordered by this list i.e. ["meta.kimcode", "crystal-structure.a.source-value"]. Implies flatten.

Whether or not to flatten the keys in the dictionary

Return full database history. By default, only returns latest data

Return only count of number results created by query

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": 3.2191120088100433,
            "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": 5.289775795932453e-19
        },
        "meta": {
            "uuid": "TE_201065028814_007-and-MO_942551040047_005-1562792145-tr",
            "path": "tr/TE_201065028814_007-and-MO_942551040047_005-1562792145-tr",
            "type": "tr",
            "_id": "TE_201065028814_007-and-MO_942551040047_005-1562792145-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_CaiYe_1996_AlCu__MO_942551040047_005",
                "short-id": "MO_942551040047_005",
                "kimid-prefix": "EAM_Dynamo_CaiYe_1996_AlCu",
                "kimid-typecode": "mo",
                "kimid-number": "942551040047",
                "kimid-version": "005",
                "kimid-version-as-integer": 5,
                "name": "EAM_Dynamo_CaiYe_1996_AlCu",
                "type": "mo",
                "kimnum": "942551040047",
                "version": 5,
                "shortcode": "MO_942551040047",
                "kimcode": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005",
                "path": "mo/EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005",
                "approved": true,
                "_id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_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",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                        "doi": "10.1103/PhysRevB.54.8398",
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                        "journal": "Physical Review B",
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                        "recordtype": "article",
                        "title": "Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys",
                        "volume": "54",
                        "year": "1996"
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v005",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
                            "issue": "12",
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                            "publisher": "American Physical Society",
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                            "volume": "33",
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                        {
                            "author": "S. Plimpton",
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                            "recordtype": "article",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
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                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
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                        {
                            "author": "S. Plimpton",
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                            "number": "1",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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",
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                        "title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
                        "volume": "4",
                        "year": "1996"
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                "species": [
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                "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",
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                    "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.",
                    "doi": "10.25950/4cf7be5a",
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                    "publication-year": "2018",
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                            "simulator-potential": "eam",
                            "simulator-name": "LAMMPS"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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",
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                    ],
                    "source-citations": [
                        {
                            "author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
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                            "journal": "Modelling and Simulation in Materials Science and Engineering",
                            "number": "7",
                            "pages": "074008",
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                            "recordtype": "article",
                            "title": "Interpolation effects in tabulated interatomic potentials",
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                    ],
                    "title": "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v002",
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                "author": "Ryan S. Elliott",
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                "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 training set.",
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                        "author": "F. Ercolessi and J. B. Adams",
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                        "recordtype": "article",
                        "title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
                        "volume": "26",
                        "year": "1994"
                    }
                ],
                "species": [
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                ],
                "title": "EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v002",
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                "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.",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Ryan S. Elliott",
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                        "title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                    "doi": "10.25950/68defa36",
                    "domain": "openkim.org",
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                    "publication-year": "2018",
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                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
                        }
                    ],
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                        {
                            "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",
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                "author": "Jonathan A Zimmerman",
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                "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.",
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                "doi": "10.25950/23542694",
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                "publication-year": "2018",
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                    {
                        "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",
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                    "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",
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                    ],
                    "publication-year": "2019",
                    "simulator-name": "ase",
                    "title": "Equilibrium 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": [
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                "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",
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                "publication-year": "2019",
                "species": [
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                ],
                "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": [
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            },
            "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",
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                "_id": "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000",
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                    "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",
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                    "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",
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                },
                "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",
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                "publication-year": "2018",
                "source-citations": [
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                        "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"
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            "test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
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                    "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",
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                        {
                            "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": [
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                "author": "Jakob Schi\u00f8tz",
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                "contributor-id": "cd17c370-4feb-4b65-8830-079f1ed1c17f",
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                "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",
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                    {
                        "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",
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        "inserted_on": "2019-07-10 21:56:06.227842",
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            "si-unit": "m",
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            "source-unit": "eV",
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            "si-value": 5.225185117622625e-19
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                    "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": [
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                    "properties": [
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                    ],
                    "publication-year": "2019",
                    "simulator-name": "ase",
                    "title": "Equilibrium 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": [
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                "description": "Equilibrium lattice constant and cohesive energy of bcc Al at zero temperature and pressure.",
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                "kim-api-version": "2.0",
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                "publication-year": "2019",
                "species": [
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                ],
                "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": {
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                "short-id": "MO_664470114311_005",
                "kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_Al",
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                "kimid-number": "664470114311",
                "kimid-version": "005",
                "kimid-version-as-integer": 5,
                "name": "EAM_Dynamo_ZopeMishin_2003_Al",
                "type": "mo",
                "kimnum": "664470114311",
                "version": 5,
                "shortcode": "MO_664470114311",
                "kimcode": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005",
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                "driver": {
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                    "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",
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                    "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"
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                    "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",
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                },
                "author": "Yuri Mishin",
                "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).",
                "doi": "10.25950/26dbac6e",
                "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_664470114311_005a",
                        "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) v005",
                "created_on": "2019-07-09 14:23:19.696004",
                "potential-type": "eam"
            },
            "test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
            "model": "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005",
            "domain": "openkim.org",
            "test-result-id": "TE_201065028814_007-and-MO_664470114311_005-1562792156-tr",
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                "publication-year": "2019",
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                "test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
                "title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
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                        {
                            "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"
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                    ],
                    "title": "EAM implementation from the IMD code v003",
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                "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",
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                "publication-year": "2018",
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                        "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"
                    }
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                "species": [
                    "Al",
                    "Ni",
                    "Co"
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                "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",
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            "subject": {
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                "short-id": "MO_117656786760_005",
                "kimid-prefix": "EAM_Dynamo_ZopeMishin_2003_TiAl",
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                    "short-id": "MD_120291908751_005",
                    "kimid-prefix": "EAM_Dynamo",
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                    "kimid-number": "120291908751",
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                    "name": "EAM_Dynamo",
                    "type": "md",
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                    "version": 5,
                    "shortcode": "MD_120291908751",
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                    "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": [
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                    "publication-year": "2018",
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                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                    ],
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                        {
                            "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"
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                "author": "Yuri Mishin",
                "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Ti)",
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                "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",
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                        "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",
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                            "simulator-name": "LAMMPS"
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                            "simulator-name": "LAMMPS"
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                        {
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                    ],
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                        {
                            "author": "M Wen and S M Whalen and R S Elliott and E B Tadmor",
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                            "journal": "Modelling and Simulation in Materials Science and Engineering",
                            "number": "7",
                            "pages": "074008",
                            "recordkey": "MD_029719603993_003a",
                            "recordtype": "article",
                            "title": "Interpolation effects in tabulated interatomic potentials",
                            "volume": "23",
                            "year": "2015"
                        }
                    ],
                    "title": "EAM Model Driver with quintic Hermite spline interpolation v003",
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                        "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6",
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                        "f024c683-cd56-4c2a-834f-f3c1b97c73d6"
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                "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.",
                "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": "10.25950/5939d2fc",
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                        "author": "F. Ercolessi and J. B. Adams",
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                        "journal": "Europhysics Letters",
                        "number": "8",
                        "pages": "583",
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                        "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) v002",
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                            "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",
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                "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.",
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                        "volume": "86",
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                "species": [
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                    "Ni",
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                ],
                "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",
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                    "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.",
                    "doi": "10.25950/4cf7be5a",
                    "domain": "openkim.org",
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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",
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                        },
                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "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_002a",
                            "recordtype": "article",
                            "title": "Interpolation effects in tabulated interatomic potentials",
                            "volume": "23",
                            "year": "2015"
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                    "title": "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v002",
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                "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 training set.",
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                "publication-year": "2018",
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                        "author": "F. Ercolessi and J. B. Adams",
                        "doi": "10.1209/0295-5075/26/8/005",
                        "journal": "Europhysics Letters",
                        "number": "8",
                        "pages": "583",
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                        "recordtype": "article",
                        "title": "Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method",
                        "volume": "26",
                        "year": "1994"
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                "species": [
                    "Al"
                ],
                "title": "EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v002",
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                "potential-type": "eam"
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                    "title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
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                "title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
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                    "driver": true,
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                    "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"
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                    "maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
                    "publication-year": "2018",
                    "simulator-potential-compatibility": [
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "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",
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                "author": "Michael I. Baskes",
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                "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.",
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                "kim-api-version": "2.0",
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                        "author": "J E Angelo and N R Moody and M I Baskes",
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                        "title": "Trapping of hydrogen to lattice defects in nickel",
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                        "year": "1995"
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                        "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",
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                        "pages": "651--652",
                        "recordkey": "MO_418978237058_005b",
                        "recordtype": "article",
                        "title": "Correction: {T}rapping of hydrogen to lattice defects in nickel",
                        "volume": "5",
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                "species": [
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                "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",
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                    "title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
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                "test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
                "title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
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                    "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.",
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                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "simulator-name": "LAMMPS"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "simulator-name": "LAMMPS"
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                        {
                            "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",
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                            "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",
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                "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.",
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                        "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_005a",
                        "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"
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v005",
                "created_on": "2019-07-09 14:23:13.636137",
                "potential-type": "eam"
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                    "title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
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                "species": [
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                "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",
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            "subject": {
                "extended-id": "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005",
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                "kimid-prefix": "EAM_Dynamo_ErcolessiAdams_1994_Al",
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                    "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": [
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                    "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",
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                        "72b3a58d-370e-4c01-8316-e6d9de0eb361"
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                },
                "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": [
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                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
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                            "publisher": "American Physical Society",
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                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
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                            "author": "S. Plimpton",
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "description": "Finnis-Sinclair potential developed by Mendelev et al. (2008) designed to simulate solidification in Al.",
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                        "recordtype": "article",
                        "title": "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid {Al} and {Cu}",
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                ],
                "species": [
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                "title": "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Al developed by Mendelev et al. (2008) v005",
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                "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.",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
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                "species": [
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "simulator-name": "LAMMPS"
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
                            "issue": "12",
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                            "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"
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                        {
                            "author": "S. Plimpton",
                            "doi": "10.1006/jcph.1995.1039",
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                            "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",
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                        "0bd1b457-8e6a-46e9-8daf-b7388550ec15",
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                "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.",
                "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",
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Purja Pun and Minshin (2009) v005",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
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                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
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                            "year": "1986"
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                        "author": "Sturgeon, Jess B. and Laird, Brian B.",
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                        "journal": "Physical Review B",
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                        "pages": "14720--14727",
                        "publisher": "American Physical Society",
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                        "title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
                        "volume": "62",
                        "year": "2000"
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                ],
                "species": [
                    "Al"
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for Al optimized for melting temperature developed by Sturgeon and Laird (2000) v005",
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                "title": "Equilibrium zero-temperature lattice constant for diamond Al v007",
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                    "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",
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                            "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",
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                            "recordtype": "article",
                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
                            "volume": "33",
                            "year": "1986"
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                        {
                            "author": "S. Plimpton",
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                            "journal": "Journal of Computational Physics",
                            "number": "1",
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                            "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",
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                "author": "Diana Farkas",
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                "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.",
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                "publication-year": "2018",
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                    {
                        "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",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
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                        {
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                        "title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
                        "volume": "68",
                        "year": "2003"
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                ],
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                            "journal": "International Journal of Modern Physics C",
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                "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.",
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                        "volume": "54",
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                        {
                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
                            "issue": "12",
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                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
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                            "author": "S. Plimpton",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                            "pages": "7983--7991",
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                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
                            "volume": "33",
                            "year": "1986"
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                            "author": "S. Plimpton",
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                            "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": [
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                "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.",
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                        "recordtype": "article",
                        "title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
                        "volume": "4",
                        "year": "1996"
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                ],
                "species": [
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                "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",
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                "title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "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",
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                        {
                            "author": "S. Plimpton",
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                            "number": "1",
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                            "recordkey": "MD_120291908751_005b",
                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
                        }
                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Ellad Tadmor",
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                        "title": "Grain-boundary segregation in Al\u201310%Mg alloys at hot working temperatures",
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                ],
                "species": [
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Ellad Tadmor",
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                            "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",
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                            "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",
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                            "number": "1",
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                            "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",
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                "author": "Yuri Mishin",
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                "title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
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                    "contributor-id": "b645a915-d1fa-4155-a3da-65469f990011",
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                    "doi": "10.25950/68defa36",
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                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                    ],
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
                            "issue": "12",
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                            "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",
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                            "year": "1995"
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                    ],
                    "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",
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                },
                "author": "Ellad Tadmor",
                "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).",
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                        "author": "Pun, G P Purja and Yamakov, V and Mishin, Y",
                        "doi": "10.1088/0965-0393/23/6/065006",
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                        "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) v000",
                "created_on": "2019-07-09 14:23:17.864044",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "species": [
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v000",
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                            "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",
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                "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.",
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                        "doi": "10.1557/JMR.1997.0340",
                        "journal": "Journal of Materials Research",
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                        "pages": "2559--2570",
                        "publisher": "Cambridge University Press",
                        "recordkey": "MO_284963179498_005a",
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                        "recordtype": "article",
                        "title": "Shear faults and dislocation core structures in {B2} {CoAl}",
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                        "year": "1997"
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                ],
                "species": [
                    "Co",
                    "Al"
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                "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",
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                "title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
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                    "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",
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                    ],
                    "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"
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                        {
                            "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",
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                            "year": "1995"
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Jonathan A Zimmerman",
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                        "publisher": "American Physical Society",
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                "species": [
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                "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",
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                            "pages": "1--19",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
                        }
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                        "title": "Atomic scale structure of sputtered metal multilayers",
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                        "pages": "144113",
                        "publisher": "American Physical Society",
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                        "recordtype": "article",
                        "title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
                        "volume": "69",
                        "year": "2004"
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                            "pages": "7983--7991",
                            "publisher": "American Physical Society",
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                            "recordtype": "article",
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zope and Mishin (2003) v005",
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                            "simulator-name": "LAMMPS"
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                        {
                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
                            "issue": "12",
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                            "pages": "7983--7991",
                            "publisher": "American Physical Society",
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                            "title": "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys",
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                        {
                            "author": "S. Plimpton",
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                            "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",
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                        "0bd1b457-8e6a-46e9-8daf-b7388550ec15",
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                "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",
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                        "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",
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                        "recordtype": "article",
                        "title": "Interatomic potentials for atomistic simulations of the {Ti}-{Al} system",
                        "volume": "68",
                        "year": "2003"
                    }
                ],
                "species": [
                    "Ti",
                    "Al"
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Ti-Al system developed by Zope and Mishin (2003) v000",
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                "potential-type": "eam"
            },
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                "test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007",
                "title": "Equilibrium zero-temperature lattice constant for fcc Al v007",
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                        {
                            "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",
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                    "title": "EAM implementation from the IMD code v003",
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                "author": "Daniel Schopf",
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                "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.",
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                        "author": "P. Brommer and F. G{\\\"a}hler",
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                        "title": "Effective potentials for quasicrystals from ab-initio data",
                        "volume": "86",
                        "year": "2006"
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                ],
                "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",
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                    "publication-year": "2019",
                    "simulator-name": "ase",
                    "title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
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                "kimid-prefix": "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH",
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                    "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",
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                    "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": [
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                    "maintainer-id": "b645a915-d1fa-4155-a3da-65469f990011",
                    "publication-year": "2018",
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
                        }
                    ],
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                        {
                            "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",
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                        "72b3a58d-370e-4c01-8316-e6d9de0eb361"
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                },
                "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",
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        "inserted_on": "2019-07-10 23:39:10.263948",
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        },
        "a": {
            "source-value": 2.6870531886816025,
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        "basis-atom-coordinates": {
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        "space-group": {
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        "cohesive-potential-energy": {
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            "si-unit": "kg m^2 / s^2",
            "si-value": 4.906913401824611e-19
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                    "simulator-name": "ase",
                    "title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007",
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                "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
                "description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
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                "publication-year": "2019",
                "species": [
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                ],
                "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": [
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            },
            "subject": {
                "extended-id": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005",
                "short-id": "MO_942551040047_005",
                "kimid-prefix": "EAM_Dynamo_CaiYe_1996_AlCu",
                "kimid-typecode": "mo",
                "kimid-number": "942551040047",
                "kimid-version": "005",
                "kimid-version-as-integer": 5,
                "name": "EAM_Dynamo_CaiYe_1996_AlCu",
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                "kimnum": "942551040047",
                "version": 5,
                "shortcode": "MO_942551040047",
                "kimcode": "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005",
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                    "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",
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                    "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": "Sang-Pil Kim",
                "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.",
                "doi": "10.25950/73668fb7",
                "domain": "openkim.org",
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                            "volume": "33",
                            "year": "1986"
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                        {
                            "author": "S. Plimpton",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                        "pages": "23",
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                        "recordtype": "article",
                        "title": "Interatomic potentials for ternary {Nb}-{Ti}-{Al} alloys",
                        "volume": "4",
                        "year": "1996"
                    }
                ],
                "species": [
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                "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",
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                    "domain": "openkim.org",
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "simulator-name": "LAMMPS"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "simulator-name": "LAMMPS"
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                        {
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.",
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                            "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",
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                            "pages": "1--19",
                            "recordkey": "MD_120291908751_005b",
                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Ellad Tadmor",
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                "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",
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                        "author": "Jacobsen, K. W. and Norskov, J. K. and Puska, M. J.",
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                "species": [
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                "title": "EMT potential (LAMMPS cubic hermite tabulation) for Al developed by Karsten, Norskov and Puska (1987) v000",
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                "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.",
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                        "title": "Grain-boundary segregation in Al\u201310%Mg alloys at hot working temperatures",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                        "journal": "Philosophical Magazine",
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                        "title": "Development of interatomic potentials appropriate for simulation of solid--liquid interface properties in {Al}--{Mg} alloys",
                        "volume": "89",
                        "year": "2009"
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                "species": [
                    "Al",
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                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Ellad Tadmor",
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                "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.",
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                        "title": "Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy",
                        "volume": "23",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Ellad Tadmor",
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                        "title": "Interatomic potential for the ternary Ni\u2013Al\u2013Co system and application to atomistic modeling of the B2\u2013L1 0 martensitic transformation",
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                ],
                "species": [
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                            "publisher": "American Physical Society",
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                            "recordkey": "MD_120291908751_005b",
                            "recordtype": "article",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "species": [
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                        "title": "Adjusting the melting point of a model system via Gibbs-Duhem integration: {A}pplication to a model of aluminum",
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                "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.",
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                "species": [
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                "title": "EAM potential (LAMMPS cubic hermite tabulation) for the Co-Al system developed by Vailh\u00e9 and Farkas (1997) v005",
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                            "author": "Foiles, S. M. and Baskes, M. I. and Daw, M. S.",
                            "doi": "10.1103/PhysRevB.33.7983",
                            "issue": "12",
                            "journal": "Phys. Rev. B",
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                        {
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    ],
                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "author": "Jonathan A Zimmerman",
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                        "publisher": "American Physical Society",
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                "species": [
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                "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",
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                            "simulator-potential": "eam",
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                    ],
                    "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": [
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                },
                "author": "Ellad Tadmor",
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                    "kimid-number": "029719603993",
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                    "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.",
                    "doi": "10.25950/cf6bf2f6",
                    "domain": "openkim.org",
                    "executables": [
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                    "publication-year": "2018",
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                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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"
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                        {
                            "compatibility": "full",
                            "compatibility-notes": "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required 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": "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_003a",
                            "recordtype": "article",
                            "title": "Interpolation effects in tabulated interatomic potentials",
                            "volume": "23",
                            "year": "2015"
                        }
                    ],
                    "title": "EAM Model Driver with quintic Hermite spline interpolation v003",
                    "created_on": "2019-07-09 14:22:45.960746",
                    "developer": [
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                },
                "author": "Ryan S. Elliott",
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                "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.",
                "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": "10.25950/5939d2fc",
                "domain": "openkim.org",
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                "model-driver": "EAM_QuinticHermiteSpline__MD_029719603993_003",
                "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_781138671863_002a",
                        "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) v002",
                "created_on": "2019-07-09 14:23:20.403988",
                "potential-type": "eam"
            },
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                "description": "Equilibrium lattice constant and cohesive energy of sc Al at zero temperature and pressure.",
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                    "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",
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                    "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",
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                    "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"
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                },
                "author": "Jakob Schi\u00f8tz",
                "content-origin": "https://gitlab.com/asap/asap",
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                            "recordtype": "article",
                            "title": "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
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                            "year": "1995"
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                        "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.",
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                    "title": "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005",
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                "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.",
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                "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.",
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                        "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",
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                            "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.",
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                            "title": "Highly optimized empirical potential model of silicon",
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                        "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.",
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                        "url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
                        "volume": "201",
                        "year": "2022"
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                "title": "Equilibrium zero-temperature lattice constant for bcc Al v007",
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            },
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                            "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",
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                            "title": "Highly optimized empirical potential model of silicon",
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                        "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",
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                        "keywords": "Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics",
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                        "url": "https://www.sciencedirect.com/science/article/pii/S0927025621006108",
                        "volume": "201",
                        "year": "2022"
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                "title": "MEAM Potential for the Al-Ni system developed by Mahata, Mukhopadhyay and Asle Zaeem (2022) v001",
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            },
            "test": "LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007",
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Query Link

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Curl

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GET

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Python

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d3

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jQuery

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pipeline.stdin.tpl

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