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EquilibriumCrystalStructure_AB_hP12_186_a2b_a2b_CSi__TE_659751161955_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001
Description Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b 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, z1, z2, z3, z4, z5, z6. The initial guess for these parameters is:
3.0946, 4.9075486, 0.12540823, 6.1691626e-05, 0.79179857, 0.45829706, 0.66680468, 0.33328977, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1Si1_ICSD_15325/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:059e25f57cc58053
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_659751161955_001
Extended KIM ID
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EquilibriumCrystalStructure_AB_hP12_186_a2b_a2b_CSi__TE_659751161955_001
Citable Link https://openkim.org/cite/TE_659751161955_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)
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100.00% Python
Previous Version EquilibriumCrystalStructure_AB_hP12_186_a2b_a2b_CSi__TE_659751161955_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 85768
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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)
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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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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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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 59927
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 79437
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 72369
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 78700
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 66627
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 54921





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