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EquilibriumCrystalStructure_AB_oP8_62_c_c_SiTi__TE_361376145014_001

Title
A single sentence description.
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oP8_62_c_c v001
Description Computes the equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oP8_62_c_c 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, x1, z1, x2, z2. The initial guess for these parameters is:
6.622, 0.55564784, 0.76753247, 0.045131924, 0.35659117, 0.17451969, 0.87348559, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Si1Ti1_ICSD_652414/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:88d64589c7f94372
Species
The supported atomic species.
Si, Ti
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_361376145014_001
Extended KIM ID
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EquilibriumCrystalStructure_AB_oP8_62_c_c_SiTi__TE_361376145014_001
Citable Link https://openkim.org/cite/TE_361376145014_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_oP8_62_c_c_SiTi__TE_361376145014_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 83118
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_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 78332


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