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EquilibriumCrystalStructure_A_cF240_202_h2i_C__TE_362666351855_002

Title
A single sentence description.
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002
Description Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i 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, y1, z1, x2, y2, z2, x3, y3, z3. The initial guess for these parameters is:
14.9028, 0.54695135, 0.26622863, 0.59565647, 0.79644753, 0.57883118, 0.67452263, 0.34523288, 0.048719901, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/C60_ICSD_74523/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0aff24bb6e42f150
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 2024
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002

[2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_362666351855_002

[3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_362666351855_002
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_cF240_202_h2i_C__TE_362666351855_002
Citable Link https://openkim.org/cite/TE_362666351855_002
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_002
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_cF240_202_h2i_C__TE_362666351855_001


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)
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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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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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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)
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MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 view 2874373
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 30208700
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 2996805
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 3480090
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 2899528
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 1373480
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 view 1715799
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MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 view 2693259
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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 1378705
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Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 1732217
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 1728020
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Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 view 1375667
ThreeBodyBondOrder_KDS__MD_697985444380_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)
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 view 24627061
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 3485415
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 3703140
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Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 1441653
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 1967950
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 1894624
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 1458544
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 view 1926821
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 21747054
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 17103367
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 21050015
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 view 2892662
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 11386073
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 2874495
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 6925849
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 view 8807368
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 8705182
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 8724029
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 1401672
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 1671038
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 19949270


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