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EquilibriumCrystalStructure_A_hR2_166_c_C__TE_228487204909_001

Title
A single sentence description.
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001
Description Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_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, c/a, x1. The initial guess for these parameters is:
2.4675532, 5.0459694, 0.83331463, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/C1_ICSD_31829/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:31fb3c7f473d0e02
Species
The supported atomic species.
C
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_228487204909_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_hR2_166_c_C__TE_228487204909_001
Citable Link https://openkim.org/cite/TE_228487204909_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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version EquilibriumCrystalStructure_A_hR2_166_c_C__TE_228487204909_000


DUNN__MD_292677547454_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)
DUNN_WenTadmor_2019v1_C__MO_584345505904_000 view 102038
DUNN_WenTadmor_2019v2_C__MO_956135237832_000 view 116100
DUNN_WenTadmor_2019v3_C__MO_714772088128_000 view 99609
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_HepburnAckland_2008_FeC__MO_143977152728_005 view 67584
EDIP_LAMMPS__MD_783584031339_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)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 view 56467
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 43289
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 view 52565
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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 view 68982
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 view 68982
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 view 68982
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 55289
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 69056
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 69792
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 60811
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 59633
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 view 59265
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 66921
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 view 57718
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 view 68614
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 view 37841
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 view 41816
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 37694
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 51313
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 46234
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 38356
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 46234
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 view 42332
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 view 37252
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 view 39902
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 view 51019
hNN__MD_435082866799_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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001 view 76271
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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 view 109400
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Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 69792
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 51313
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 63976
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 44835
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 view 57645
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 66995
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 50430
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 51387
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 75682
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 84958
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 107633
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 view 112787
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 93498
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 101817
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 59927
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 38945
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 90848





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