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Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c v001
Description Computes the equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, y1. The initial guess for these parameters is:
2.4688, 2.0780541, 1.6128483, 0.3625698, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Co1_ICSD_622436/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e26e936bdb986eb9
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
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Citable Link https://openkim.org/cite/TE_927875574069_001
KIM Item TypeTest
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KIM API Version2.3
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100.00% Python
Previous Version EquilibriumCrystalStructure_A_oC4_63_c_Co__TE_927875574069_000

Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 82676

Model Error Categories Link to Error page
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EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 other view
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EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 other view
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Model Error Categories Link to Error page
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 other view

Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view

Model Error Categories Link to Error page
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoMn__MO_808662295149_002 other view
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 other view
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 other view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 other view
MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_002 other view
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 other view
MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002 other view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 other view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 other view

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