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EquilibriumCrystalStructure_A_tP22_136_af2i_Ta__TE_516472190968_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v001
Description Computes the equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i 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, c/a, x2, x3, y3, x4, y4. The initial guess for these parameters is:
10.6664, 0.45007688, 0.60433614, 0.93152738, 0.2588458, 0.87856864, 0.53835909, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Ta22_ICSD_54206/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:175f561c96161ef3
Species
The supported atomic species.
Ta
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_516472190968_001
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_A_tP22_136_af2i_Ta__TE_516472190968_001
Citable Link https://openkim.org/cite/TE_516472190968_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A_tP22_136_af2i_Ta__TE_516472190968_000


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_ChenFangLiu_2019_WTa__MO_645806019892_000 view 107044
EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005 view 74725
EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 view 90332
EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 view 85400
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 view 160714
EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 view 102038
EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 view 117130
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_000 view 128836
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ta__MO_568033730744_000 view 68025
EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 view 100934
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 223070
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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 view 163069
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 view 134137
MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001 view 77375
MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002 view 204665
SNAP__MD_536750310735_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)
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 134357
SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000 view 142382
No Driver
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)
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 view 539270
Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000 view 203708
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 view 135977
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_000 view 203266
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 view 233156


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