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EquilibriumCrystalStructure_A_cI2_229_a_Ni__TE_796628326657_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v000
Description Computes the equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a 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. The initial guess for these parameters is:
2.7844, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Ni1_ICSD_183264/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bfdbcd4abaaf6e79
Species
The supported atomic species.
Ni
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_796628326657_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_A_cI2_229_a_Ni__TE_796628326657_000
Citable Link https://openkim.org/cite/TE_796628326657_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


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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)
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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)
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EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 view 77964
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 view 79068
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 79878
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EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 70970
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 72958
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 52050
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 71412
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 75829
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 79731
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EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 view 71780
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000 view 69130
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 view 77081
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EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 79068
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 view 78332
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 77302
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 69277
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 view 60590
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 76124
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 view 78038
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 view 69277
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 68541
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 82749
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 78038
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 view 79216
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000 view 73179
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 view 70234
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 83265
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 view 77302
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 57130
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 view 63166
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000 view 77375
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 86357
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 82602
EMT_Asap__MD_128315414717_004
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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 74578
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001 view 72295
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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 80688
MEAM_LAMMPS__MD_249792265679_001
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_LeeShimBaskes_2003_Ni__MO_000553624872_000 view 57939
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_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 view 72397
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 75755
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 view 62872
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 view 60148
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002 view 67583
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 view 66038
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 73590
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 55510
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 67752
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002 view 69284
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 68846
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 view 67076
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002 view 59927
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 60884
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 55436
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 view 68269
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 69085
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 view 67613
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002 view 58970
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 73989
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 view 71780
Morse_Shifted__MD_552566534109_004
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004 view 74504
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004 view 70602
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 view 66700
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_LiHuChen_2018_Ni__MO_913991514986_000 view 79437
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 view 79805
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 view 79584
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 view 78921
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_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 view 90995
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 view 86136
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 view 89523
Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 view 1088700
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 view 60958
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_001 view 64418
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_001 view 82529
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 78479
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 79952
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 view 68246
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 106529





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