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EquilibriumCrystalStructure_A2B3C2_hR28_148_cf_2f_cf_ClOSi__TE_892962120856_000

Title
A single sentence description.
Equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A2B3C2_hR28_148_cf_2f_cf v000
Description Computes the equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A2B3C2_hR28_148_cf_2f_cf 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, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6. The initial guess for these parameters is:
12.914855, 1.0446938, 0.64915585, 0.7987657, 0.85882145, 0.24288998, 0.55282457, 0.82786707, 0.96287248, 0.72505719, 0.87176936, 0.23990936, 0.89432783, 0.91896771, 0.13751542, 0.74289766, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/Cl8O12Si8_ICSD_79706/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1ee41f853f4197aa
Species
The supported atomic species.
Cl, O, 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_892962120856_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_A2B3C2_hR28_148_cf_2f_cf_ClOSi__TE_892962120856_000
Citable Link https://openkim.org/cite/TE_892962120856_000
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


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 10537818
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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 2571417


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