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EquilibriumCrystalStructure_AB_hR22_160_11a_11a_CSi__TE_982839355915_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v001
Description Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a 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, x2, x3, x4, x5, x6, x7, x8, x9, x10, x11, x12, x13, x14, x15, x16, x17, x18, x19, x20, x21, x22. The initial guess for these parameters is:
3.0943658, 26.986364, 0.71966764, 0.41660922, 0.11365575, 0.47724741, 0.84087893, 0.20460032, 0.90148741, 0.59842666, 0.29547118, 0.65902784, 0.022779399, 0.63632199, 0.27268234, 0.57569827, 0.87878814, 0.18181002, 0.81812289, 0.45452238, 0.09086449, 0.3938832, 0.69697081, 0.99995706, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/C1Si1_ICSD_42862/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:dcdd7c597ee0e3fa
Species
The supported atomic species.
C, Si
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_982839355915_001
Extended KIM ID
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EquilibriumCrystalStructure_AB_hR22_160_11a_11a_CSi__TE_982839355915_001
Citable Link https://openkim.org/cite/TE_982839355915_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_AB_hR22_160_11a_11a_CSi__TE_982839355915_000


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 255758
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 245083
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 84174293
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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 174922
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 147756
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 view 185671
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)
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Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 185156
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 24734279
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 view 163879
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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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 309353
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 365820
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 189131
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 154014
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 261058
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 210996





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