../../td/CrystalStructureAndEnergyVsPressure__TD_685283176869_000/runner 
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005



[{'property-id': 'tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt', 'instance-id': 1, 'disclaimer': 'The forces and stresses failed to converge to the requested tolerance', 'prototype-label': {'source-value': 'A3B7_hP20_186_c_b2c'}, 'stoichiometric-species': {'source-value': ['C', 'Fe']}, 'a': {'source-value': 6.849126865517472, 'source-unit': 'angstrom', 'si-unit': 'm', 'si-value': 6.849126865517472e-10}, 'parameter-names': {'source-value': ['c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']}, 'parameter-values': {'source-value': [0.5838955456385451, 0.3865436372266027, 0.8159741767327996, 0.6831244333831243, 0.11664703848654391, 0.6211748854128172, 0.5527621396524321, 0.38174242335086683]}, '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_301947847048_000']]}, 'coordinates-file': {'source-value': 'instance-1.poscar'}, 'coordinates-file-conventional': {'source-value': 'conventional.instance-1.poscar'}, 'meta': {'uuid': 'TE_468360230576_003-and-MO_143977152728_005-1753137218-tr', 'path': 'tr/TE_468360230576_003-and-MO_143977152728_005-1753137218-tr', 'type': 'tr', '_id': 'TE_468360230576_003-and-MO_143977152728_005-1753137218-tr', 'runner': {'extended-id': 'EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003', 'short-id': 'TE_468360230576_003', 'kimid-prefix': 'EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe', 'kimid-typecode': 'te', 'kimid-number': '468360230576', 'kimid-version': '003', 'kimid-version-as-integer': 3, 'name': 'EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe', 'type': 'te', 'kimnum': '468360230576', 'version': 3, 'shortcode': 'TE_468360230576', 'kimcode': 'EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003', 'path': 'te/EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003', 'approved': True, '_id': 'EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_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 A3B7_hP20_186_c_b2c 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 A3B7_hP20_186_c_b2c 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): 7.381, c/a: 0.60928059, z1: 0.88950387, x2: 0.18622834, z2: 0.68382584, x3: 0.54203935, z3: 0.8963373, x4: 0.12643743, z4: 0.10491075, obtained from OpenKIM Reference Data item RD_301947847048_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 22:27:27.908516'}, 'subject': {'extended-id': 'EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005', 'short-id': 'MO_143977152728_005', 'kimid-prefix': 'EAM_Dynamo_HepburnAckland_2008_FeC', 'kimid-typecode': 'mo', 'kimid-number': '143977152728', 'kimid-version': '005', 'kimid-version-as-integer': 5, 'name': 'EAM_Dynamo_HepburnAckland_2008_FeC', 'type': 'mo', 'kimnum': '143977152728', 'version': 5, 'shortcode': 'MO_143977152728', 'kimcode': 'EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005', 'path': 'mo/EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005', 'approved': True, '_id': 'EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_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.", 'developer': ['0bd1b457-8e6a-46e9-8daf-b7388550ec15', '05936d64-2312-402a-9873-5b6799e9f6db', '7126cfb2-333b-4d07-b33e-a00a5523fb0e', '72b3a58d-370e-4c01-8316-e6d9de0eb361'], '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': '2025-05-14 19:26:52.321610'}, 'content-origin': 'http://www.ctcms.nist.gov/potentials/C.html', 'contributor-id': 'c3e36b7f-82b0-46cb-9af3-94f80655331e', 'description': "Potential model for iron-carbon incorporation covalent bonding effects.  At time of publication this was the only potential which binds properly to vacancies and NOT to interstitials.  This gives it the right energetics in a dislocation core, and at a surface.  Good clustering of C behavior and fct martensite. Solution energy -7.13eV, migration energy 0.89eV  (i.e. diffuses more slowly than vacancies). Compatible with Ackland-Mendelev '04 iron.", 'developer': ['7ab02670-57c6-4d83-825d-119c29b4fe91', 'c3e36b7f-82b0-46cb-9af3-94f80655331e'], 'disclaimer': 'Does not describe cementite. Does not describe Carbon.', 'doi': '10.25950/a38f2843', 'domain': 'openkim.org', 'kim-api-version': '2.0', 'maintainer-id': 'c3e36b7f-82b0-46cb-9af3-94f80655331e', 'model-driver': 'EAM_Dynamo__MD_120291908751_005', 'potential-type': 'eam', 'publication-year': '2018', 'source-citations': [{'author': 'Hepburn, Derek J. and Ackland, Graeme J.', 'doi': '10.1103/PhysRevB.78.165115', 'issue': '16', 'journal': 'Physical Review B', 'month': 'Oct', 'numpages': '6', 'pages': '165115', 'publisher': 'American Physical Society', 'recordkey': 'MO_143977152728_005a', 'recordprimary': 'recordprimary', 'recordtype': 'article', 'title': 'Metallic-covalent interatomic potential for carbon in iron', 'volume': '78', 'year': '2008'}], 'species': ['Fe', 'C'], 'title': 'EAM potential (LAMMPS cubic hermite tabulation) for the FeC system developed by Ackland and Hepburn (2008) v005', 'created_on': '2023-10-07 02:45:40.325935'}, 'test': 'EquilibriumCrystalStructure_A3B7_hP20_186_c_b2c_CFe__TE_468360230576_003', 'model': 'EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005', 'domain': 'openkim.org', 'disclaimer': 'instance-id 1: The forces and stresses failed to converge to the requested tolerance\ninstance-id 2: The forces and stresses failed to converge to the requested tolerance\ninstance-id 3: The forces and stresses failed to converge to the requested tolerance\n', 'test-result-id': 'TE_468360230576_003-and-MO_143977152728_005-1753137218-tr', 'created_on': '2025-07-21 23:13:35.185398', 'dependencies': []}, 'created_on': '2025-07-21 23:13:35.185398', 'inserted_on': '2025-07-21 23:21:42.076976', 'latest': True}]