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EquilibriumCrystalStructure_A_oP28_58_3g2h_B__TE_034816233337_001

Title
A single sentence description.
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_oP28_58_3g2h v001
Description Computes the equilibrium crystal structure and energy for B in AFLOW crystal prototype A_oP28_58_3g2h 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, y1, x2, y2, x3, y3, x4, y4, z4, x5, y5, z5. The initial guess for these parameters is:
5.0403, 1.1128306, 1.3731722, 0.85200534, 0.22879577, 0.33564542, 0.50803884, 0.67015317, 0.97939715, 0.15280966, 0.59256829, 0.79091291, 0.83940182, 0.71887849, 0.87435176, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/B28_ICSD_164658/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0259d68674b800c3
Species
The supported atomic species.
B
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_034816233337_001
Extended KIM ID
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EquilibriumCrystalStructure_A_oP28_58_3g2h_B__TE_034816233337_001
Citable Link https://openkim.org/cite/TE_034816233337_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_A_oP28_58_3g2h_B__TE_034816233337_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 2846021
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_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 view 109621
Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 view 163364
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 257083
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_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 view 248248
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 view 603099
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 36001676


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