Results
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"title": "Potential energy and atomic forces of periodic, non-orthogonal cell of atoms",
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"author": "Ilia Nikiforov",
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"description": "Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS",
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"extended-id": "LatticeConstant2DHexagonalEnergy__TD_034540307932_001",
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"author": "Nikhil Chandra Admal",
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"description": "The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.",
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"title": "The relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal",
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"inserted_on": "2018-05-08 22:57:28.184532",
"kimnum": "887699523131",
"simulator-name": "LAMMPS",
"description": "This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline\nto compute an energy-volume curve (more specifically, a cohesive energy-lattice\nconstant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given\nspecies. The curve is computed for lattice constants ranging from a_min to a_max,\nwith most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin.\na_0 is typically approximately equal to the equilibrium lattice constant.). The precise\nscaling of sample points going from a_min to a_0 and from a_0 to a_max is specified\nby two separate parameters passed from stdin. Please see README.txt for further\ndetails.",
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"name": "LammpsExample2",
"kimid-prefix": "LammpsExample2",
"shortcode": "TD_887699523131",
"title": "LammpsExample2: energy-volume curve for monoatomic cubic lattice",
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"domain": "openkim.org",
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"created_on": "2018-05-08 15:31:13.203897",
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"type": "td",
"makeable": true,
"author": "Jiadi Fan",
"kimid-version": "001",
"properties": [
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],
"short-id": "TD_083627594945_001",
"version": 1,
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"inserted_on": "2018-05-08 22:58:28.001841",
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"simulator-name": "none",
"description": "This test driver is used to test lattice invariance shear in a cubic crystal based on cb-kim code. Initial guess of lattice parameter, shear direction vector, shear plane normal vector, relaxation optional key need to be set as input. The output will be first PK stress, stiffness matrix, cohesive energy, and displacement of shuffle (if relaxation optional key is true)",
"kimid-version-as-integer": 1,
"extended-id": "LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001",
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"name": "LatticeInvariantShearPathCubicCrystalCBKIM",
"kimid-prefix": "LatticeInvariantShearPathCubicCrystalCBKIM",
"shortcode": "TD_083627594945",
"title": "Cohesive energy versus shear parameter relation for a cubic crystal",
"maintainer-id": "e2ada8d8-70b2-4ffc-843e-a69df752ed91",
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"created_on": "2018-05-08 15:31:13.239896",
"contributor-id": "c429164b-1b03-4ce3-a3a8-2568dd2bc449",
"type": "td",
"makeable": true,
"author": "Junhao Li",
"kimid-version": "000",
"properties": [
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],
"short-id": "TD_647413317626_000",
"version": 0,
"inserted_on": "2018-05-08 22:58:55.808412",
"kimnum": "647413317626",
"simulator-name": "ase",
"description": "Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.",
"kimid-version-as-integer": 0,
"extended-id": "VacancyFormationEnergyRelaxationVolume__TD_647413317626_000",
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"name": "VacancyFormationEnergyRelaxationVolume",
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"shortcode": "TD_647413317626",
"title": "Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
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"source-citations": [
{
"doi": "10.1142/9789812839664_0016",
"recordtype": "inproceedings",
"title": "Nudged elastic band method for finding minimum energy paths of transitions",
"booktitle": "Classical and quantum dynamics in condensed phase simulations",
"author": "J{\\'o}nsson, Hannes and Mills, Greg and Jacobsen, Karsten W.",
"recordkey": "TD_554849987965_000a",
"year": "1998",
"pages": "385--404"
}
],
"publication-year": "2018",
"approved": true,
"domain": "openkim.org",
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"contributor-id": "c429164b-1b03-4ce3-a3a8-2568dd2bc449",
"type": "td",
"makeable": true,
"author": "Junhao Li",
"kimid-version": "000",
"properties": [
"tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt",
"tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt"
],
"short-id": "TD_554849987965_000",
"version": 0,
"inserted_on": "2018-05-08 22:58:57.560799",
"kimnum": "554849987965",
"simulator-name": "ase",
"description": "Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.",
"kimid-version-as-integer": 0,
"extended-id": "VacancyFormationMigration__TD_554849987965_000",
"driver": true,
"path": "td/VacancyFormationMigration__TD_554849987965_000",
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"name": "VacancyFormationMigration",
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"shortcode": "TD_554849987965",
"title": "Vacancy formation and migration energies for cubic and hcp monoatomic crystals",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
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},
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"publication-year": "2018",
"created_on": "2018-05-08 15:31:13.223897",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt",
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],
"contributor-id": "e2ada8d8-70b2-4ffc-843e-a69df752ed91",
"makeable": true,
"author": "Jiadi Fan",
"kimid-version": "000",
"kimcode": "binary_alloy_elastic_constant__TD_601231739727_000",
"short-id": "TD_601231739727_000",
"version": 0,
"inserted_on": "2018-05-08 22:58:59.403416",
"kimnum": "601231739727",
"shortcode": "TD_601231739727",
"description": "Computes the elastic constant for binary alloy system.",
"kimid-version-as-integer": 0,
"extended-id": "binary_alloy_elastic_constant__TD_601231739727_000",
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"name": "binary_alloy_elastic_constant",
"kimid-prefix": "binary_alloy_elastic_constant",
"type": "td",
"title": "Elastic constants of cubic binary alloys",
"maintainer-id": "e2ada8d8-70b2-4ffc-843e-a69df752ed91",
"kimid-number": "601231739727",
"latest": true
},
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],
"domain": "openkim.org",
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"approved": true,
"created_on": "2018-07-12 22:49:25.400736",
"contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"type": "td",
"makeable": true,
"author": "Daniel Karls",
"kimid-version": "004",
"properties": [
"tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal"
],
"short-id": "TD_567444853524_004",
"version": 4,
"inserted_on": "2018-07-13 03:49:25.671370",
"kimnum": "567444853524",
"simulator-name": "LAMMPS",
"description": "This example Test Driver illustrates the use of LAMMPS to compute the equilibrium lattice spacing and cohesive energy of fcc argon using Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl.",
"kimid-version-as-integer": 4,
"extended-id": "LammpsExample__TD_567444853524_004",
"driver": true,
"path": "td/LammpsExample__TD_567444853524_004",
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"name": "LammpsExample",
"kimid-prefix": "LammpsExample",
"shortcode": "TD_567444853524",
"title": "LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon",
"maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3",
"kimid-number": "567444853524",
"latest": true
},
{
"executables": [
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],
"domain": "openkim.org",
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"approved": true,
"created_on": "2019-01-06 13:03:34.821331",
"contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757",
"type": "td",
"makeable": true,
"author": "Matt Bierbaum",
"kimid-version": "003",
"properties": [
"tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt",
"tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt",
"tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal"
],
"short-id": "TD_955413365818_003",
"version": 3,
"inserted_on": "2019-01-06 19:03:35.300634",
"kimnum": "955413365818",
"simulator-name": "ase",
"description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\\vec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\\right)) + p_2 (8 \\left( |x| + |y| + |z|\\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\\vec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \\right)) + p_2 (8 \\left( |x| + |y| + |z|\\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]",
"kimid-version-as-integer": 3,
"extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003",
"driver": true,
"path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003",
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"name": "SurfaceEnergyCubicCrystalBrokenBondFit",
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"shortcode": "TD_955413365818",
"title": "Broken-bond fit of high-symmetry surface energies in cubic crystal lattices",
"maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757",
"kimid-number": "955413365818",
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}
]