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EquilibriumCrystalStructure_AB_hP4_194_b_c_BN__TE_648391945309_000

Title
A single sentence description.
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_b_c v000
Description Computes the equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_b_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, c/a. The 2 initial guesses for these parameters are:
1) 2.5128, 3.137894, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/B1N1_ICSD_186248/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:ab7e16dde61b9669
2) 2.5119, 2.9392492, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/B1N1_ICSD_77374/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:de6b922183f26702
Species
The supported atomic species.
B, N
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_648391945309_000
Extended KIM ID
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EquilibriumCrystalStructure_AB_hP4_194_b_c_BN__TE_648391945309_000
Citable Link https://openkim.org/cite/TE_648391945309_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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 392041
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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 137344
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 102406
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 119054


No Driver
Model Error Categories Link to Error page
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_000 other view




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