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EquilibriumCrystalStructure_A9B2_mP22_14_a4e_e_AlCo__TE_345368281616_000

Title
A single sentence description.
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_e v000
Description Computes the equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_e 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, beta, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6. The initial guess for these parameters is:
9.4146, 0.82412423, 0.91583286, 148.617, 0.35885633, 0.019535541, 0.71865394, 0.16230259, 0.30015505, 0.30322891, 0.1340445, 0.65929562, 0.24118451, 0.46586215, 0.12841632, 0.36267522, 0.34486289, 0.69610656, 0.69561547, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Al9Co2_ICSD_57598/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:76c0a1804ccfa689
Species
The supported atomic species.
Al, Co
Disclaimer
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
Short KIM ID
The unique KIM identifier code.
TE_345368281616_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EquilibriumCrystalStructure_A9B2_mP22_14_a4e_e_AlCo__TE_345368281616_000
Citable Link https://openkim.org/cite/TE_345368281616_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase


EAM_Dynamo__MD_120291908751_005
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_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 372677
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 311469
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 120885
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 391286
EAM_IMD__MD_113599595631_003
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_2006A_AlNiCo__MO_122703700223_003 view 367296
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 87314
LJ__MD_414112407348_003
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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 150112
MEAM_LAMMPS__MD_249792265679_002
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)
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 view 234984
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 173170





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