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EquilibriumCrystalStructure_A_cF4_225_a_Al__TE_761937896122_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v000
Description Computes the equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_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:
4.039, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Al1_ICSD_52611/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:22ecd9f427b156a8
Species
The supported atomic species.
Al
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_761937896122_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_cF4_225_a_Al__TE_761937896122_000
Citable Link https://openkim.org/cite/TE_761937896122_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
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


EAM_CubicNaturalSpline__MD_853402641673_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_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 view 77121
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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 70602
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 77668
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 view 76773
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 79437
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 76256
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 view 85326
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 76276
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view 75908
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000 view 86651
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 76166
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 view 75779
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 86062
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view 84958
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view 76137
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 77890
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 75062
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 view 76345
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 81130
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 75729
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 80541
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 86357
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 77589
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 view 74267
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 78774
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 76455
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view 77817
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 75122
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view 79510
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000 view 76166
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 view 75580
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view 67804
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 79510
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 79707
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 79558
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 89375
EAM_QuinticClampedSpline__MD_532469991695_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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 view 75808
EAM_QuinticHermiteSpline__MD_029719603993_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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 view 85547
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_Al__MO_623376124862_001 view 87461
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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 100435
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 69277
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 view 73547
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 view 91016
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 view 59853
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 84295
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 view 82910
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 76982
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 71633
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 57792
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 view 69424
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 view 63829
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 view 60811
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 63608
MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001 view 73841
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 85416
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 75977
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_002 view 73915
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 view 76375
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 view 82661
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 view 88002
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 74346
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_Al__MO_140175748626_004 view 79216
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 view 79737
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 view 79140
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)
EAM_ErcolessiAdams_1994_Al__MO_324507536345_003 view 82970
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 104394
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 86946
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001 view 96885
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 view 96296
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 view 2362555
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 view 74946
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 79878
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 view 99167
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_AlO__SM_853967355976_000 view 2245720





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