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EquilibriumCrystalStructure_AB_hR22_160_11a_11a_CSi__TE_982839355915_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v000
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_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_AB_hR22_160_11a_11a_CSi__TE_982839355915_000
Citable Link https://openkim.org/cite/TE_982839355915_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


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)
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EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 226678
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 45526034
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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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_ErhartAlbe_2005_SiC__MO_903987585848_005 view 253475
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 255610
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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 244641
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 319218
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 412054
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 313182
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 189057
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 195904





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