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EquilibriumCrystalStructure_A7B2_oP36_55_ad3g3h_gh_LiSi__TE_046392293660_001

Title
A single sentence description.
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh v001
Description Computes the equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh 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, b/a, c/a, x3, y3, x4, y4, x5, y5, x6, y6, x7, y7, x8, y8, x9, y9, x10, y10. The initial guess for these parameters is:
8.0581, 1.8506348, 0.55478339, 0.67386838, 0.013078921, 0.88514217, 0.8115553, 0.70376493, 0.66724512, 0.55804152, 0.84655953, 0.8787771, 0.64406684, 0.76611265, 0.89767979, 0.58580897, 0.74271637, 0.60021208, 0.56436196, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Li7Si2_ICSD_642373/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:32fa7eee91f8d0a8
Species
The supported atomic species.
Li, 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_046392293660_001
Extended KIM ID
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EquilibriumCrystalStructure_A7B2_oP36_55_ad3g3h_gh_LiSi__TE_046392293660_001
Citable Link https://openkim.org/cite/TE_046392293660_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_A7B2_oP36_55_ad3g3h_gh_LiSi__TE_046392293660_000


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 657946
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_CuiGaoCui_2012_LiSi__MO_557492625287_002 view 172125
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_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 view 290359


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