../../td/CrystalStructureAndEnergyVsPressure__TD_685283176869_000/runner 
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000



[{'property-id': 'tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt', 'instance-id': 1, 'prototype-label': {'source-value': 'AB2_oP12_62_c_2c'}, 'stoichiometric-species': {'source-value': ['C', 'Fe']}, 'a': {'source-value': 5.455928041893396, 'source-unit': 'angstrom', 'si-unit': 'm', 'si-value': 5.455928041893397e-10}, 'parameter-names': {'source-value': ['b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']}, 'parameter-values': {'source-value': [0.47938048211664425, 1.238909408457612, 0.808710300177063, 0.17011803222058264, 0.16834130844349993, 0.04945908041645675, 0.48589615547428755, 0.8187244418110566]}, 'cell-cauchy-stress': {'source-value': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'source-unit': 'eV/angstrom^3', 'si-unit': 'kg / m s^2', 'si-value': [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]}, 'temperature': {'source-value': 0.0, 'source-unit': 'K', 'si-unit': 'K', 'si-value': 0.0}, 'crystal-genome-source-structure-id': {'source-value': [['RD_161871260430_000']]}, 'coordinates-file': {'source-value': 'instance-1.poscar'}, 'coordinates-file-conventional': {'source-value': 'conventional.instance-1.poscar'}, 'meta': {'uuid': 'TE_506914307810_003-and-SM_473463498269_000-1753137348-tr', 'path': 'tr/TE_506914307810_003-and-SM_473463498269_000-1753137348-tr', 'type': 'tr', '_id': 'TE_506914307810_003-and-SM_473463498269_000-1753137348-tr', 'runner': {'extended-id': 'EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003', 'short-id': 'TE_506914307810_003', 'kimid-prefix': 'EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe', 'kimid-typecode': 'te', 'kimid-number': '506914307810', 'kimid-version': '003', 'kimid-version-as-integer': 3, 'name': 'EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe', 'type': 'te', 'kimnum': '506914307810', 'version': 3, 'shortcode': 'TE_506914307810', 'kimcode': 'EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003', 'path': 'te/EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003', 'approved': True, '_id': 'EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003', 'makeable': True, 'runner': True, 'driver': {'extended-id': 'EquilibriumCrystalStructure__TD_457028483760_003', 'short-id': 'TD_457028483760_003', 'kimid-prefix': 'EquilibriumCrystalStructure', 'kimid-typecode': 'td', 'kimid-number': '457028483760', 'kimid-version': '003', 'kimid-version-as-integer': 3, 'name': 'EquilibriumCrystalStructure', 'type': 'td', 'kimnum': '457028483760', 'version': 3, 'shortcode': 'TD_457028483760', 'kimcode': 'EquilibriumCrystalStructure__TD_457028483760_003', 'path': 'td/EquilibriumCrystalStructure__TD_457028483760_003', 'approved': True, '_id': 'EquilibriumCrystalStructure__TD_457028483760_003', 'makeable': True, 'driver': True, 'contributor-id': '4ad03136-ed7f-4316-b586-1e94ccceb311', 'description': 'Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.', 'developer': ['4ad03136-ed7f-4316-b586-1e94ccceb311', '360c0aed-48ce-45f6-ba13-337f12a531e8'], 'doi': '10.25950/866c7cfa', 'domain': 'openkim.org', 'executables': ['runner', 'test_template/runner'], 'funding': [{'award-number': 'NSF DMR-1834251', 'award-title': 'Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)', 'funder-identifier': 'https://doi.org/10.13039/100000001', 'funder-identifier-type': 'Crossref Funder ID', 'funder-name': 'National Science Foundation', 'scheme-uri': 'http://doi.org/'}], 'kim-api-version': '2.3', 'maintainer-id': '4ad03136-ed7f-4316-b586-1e94ccceb311', 'properties': ['tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal', 'tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt', 'tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt'], 'publication-year': '2025', 'simulator-name': 'ase', 'source-citations': [{'abstract': 'Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.', 'author': 'Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad', 'doi': 'https://doi.org/10.1016/j.commatsci.2012.02.002', 'issn': '0927-0256', 'journal': 'Computational Materials Science', 'keywords': 'High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative', 'pages': '227-235', 'recordkey': 'TD_457028483760_003a', 'recordtype': 'article', 'title': '{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations', 'url': 'https://www.sciencedirect.com/science/article/pii/S0927025612000687', 'volume': '58', 'year': '2012'}, {'abstract': 'To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it — all while considering the diversity of users’ experience levels and usage needs. The recently formulated FAIR\xa0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\xa0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\xa0goes beyond data-access by providing applications to important features of the AFLOW\xa0software\xa0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\xa0tutorials and materials science education to a global and diverse audiences will also be presented.', 'author': 'Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano', 'doi': 'https://doi.org/10.1016/j.commatsci.2022.111808', 'issn': '0927-0256', 'journal': 'Computational Materials Science', 'keywords': 'Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio', 'pages': '111808', 'recordkey': 'TD_457028483760_003b', 'recordtype': 'article', 'title': 'aflow.org: A web ecosystem of databases, software and tools', 'url': 'https://www.sciencedirect.com/science/article/pii/S0927025622005195', 'volume': '216', 'year': '2023'}, {'abstract': 'The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets — facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.', 'author': 'Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano', 'doi': 'https://doi.org/10.1016/j.commatsci.2022.111889', 'issn': '0927-0256', 'journal': 'Computational Materials Science', 'keywords': 'AFLOW, Autonomous computation, Machine learning, Workflows', 'pages': '111889', 'recordkey': 'TD_457028483760_003c', 'recordtype': 'article', 'title': 'aflow++: A {C}++ framework for autonomous materials design', 'url': 'https://www.sciencedirect.com/science/article/pii/S0927025622006000', 'volume': '217', 'year': '2023'}], 'title': 'Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003', 'created_on': '2025-04-22 16:17:53.660578'}, 'dependencies': [], 'title': 'Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v003', 'test-driver': 'EquilibriumCrystalStructure__TD_457028483760_003', 'species': ['C', 'Fe'], 'developer': ['4ad03136-ed7f-4316-b586-1e94ccceb311', '360c0aed-48ce-45f6-ba13-337f12a531e8', '4d62befd-21c4-42b8-a472-86132e6591f3', 'c4d2afd1-647e-4347-ae94-5e4772c16883'], 'description': 'Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:\na (angstrom): 5.7358, b/a: 0.51555145, c/a: 1.279281, x1: 0.8026762, z1: 0.1703805, x2: 0.16541283, z2: 0.04518592, x3: 0.49285668, z3: 0.81631433, obtained from OpenKIM Reference Data item RD_161871260430_000', 'disclaimer': 'Computer generated', 'contributor-id': '4ad03136-ed7f-4316-b586-1e94ccceb311', 'maintainer-id': '4ad03136-ed7f-4316-b586-1e94ccceb311', 'kim-api-version': '2.3', 'publication-year': '2025', 'executables': ['runner'], 'domain': 'openkim.org', 'matching-models': ['standard-models'], 'created_on': '2025-07-21 22:27:38.116500'}, 'subject': {'extended-id': 'Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000', 'short-id': 'SM_473463498269_000', 'kimid-prefix': 'Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC', 'kimid-typecode': 'sm', 'kimid-number': '473463498269', 'kimid-version': '000', 'kimid-version-as-integer': 0, 'name': 'Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC', 'type': 'sm', 'kimnum': '473463498269', 'version': 0, 'shortcode': 'SM_473463498269', 'kimcode': 'Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000', 'path': 'sm/Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000', 'approved': True, '_id': 'Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000', 'makeable': True, 'subject': True, 'driver': False, 'content-origin': 'NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#Fe-C)', 'contributor-id': '4d62befd-21c4-42b8-a472-86132e6591f3', 'description': 'Stainless steels found in real-world applications usually have some C content in the base Fe-Cr alloy, resulting in hard and dislocation-pinning carbides - Fe3C (cementite) and Cr23C6 - being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe-Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell-Brenner-Tersoff form for the entire Fe-Cr-C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe-Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe-Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe.\n\nNotes: The Tersoff/ZBL file was contributed by Astrid Gubbels-Elzas and Peter Klaver (Delft University of Technology, Netherlands) and posted with their approval and that of Krister Henriksson (Univ. of Helsinki, Finland) on 9 Jul. 2014. Note that this file only represents the Fe-C subset of interatomic potentials developed and used in this reference.', 'developer': ['b6aa1174-4fc6-4df1-a2a7-d31035850975', '07775f84-5469-46f6-b0d6-812b5e417048', '798d5a6b-87b3-4436-96c3-2623f37201a5'], 'doi': '10.25950/ebe5cf99', 'domain': 'openkim.org', 'kim-api-version': '2.1', 'maintainer-id': '4d62befd-21c4-42b8-a472-86132e6591f3', 'potential-type': 'tersoff', 'publication-year': '2019', 'run-compatibility': 'portable-models', 'simulator-name': 'LAMMPS', 'simulator-potential': 'tersoff/zbl', 'source-citations': [{'author': 'Henriksson, K O E and Björkas, C and Nordlund, K', 'doi': '10.1088/0953-8984/25/44/445401', 'journal': 'Journal of Physics: Condensed Matter', 'number': '44', 'pages': '445401', 'recordkey': 'SM_473463498269_000a', 'recordprimary': 'recordprimary', 'recordtype': 'article', 'title': 'Atomistic simulations of stainless steels: a\xa0many-body potential for the {Fe}–{Cr}–{C} system', 'volume': '25', 'year': '2013'}], 'species': ['Fe', 'C'], 'title': 'LAMMPS Tersoff-ZBL potential for Fe-C developed by Henriksson, Björkas and Nordlund (2013) v000', 'created_on': '2023-11-29 17:18:10.223669'}, 'test': 'EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_003', 'simulator-model': 'Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000', 'domain': 'openkim.org', 'test-result-id': 'TE_506914307810_003-and-SM_473463498269_000-1753137348-tr', 'created_on': '2025-07-21 23:13:13.818058', 'dependencies': []}, 'created_on': '2025-07-21 23:13:13.818058', 'inserted_on': '2025-07-21 23:15:57.418520', 'latest': True}]