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EquilibriumCrystalStructure_A_aP24_2_12i_P__TE_874471138272_001

Title
A single sentence description.
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_aP24_2_12i v001
Description Computes the equilibrium crystal structure and energy for P in AFLOW crystal prototype A_aP24_2_12i 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, alpha, beta, gamma, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12. The initial guess for these parameters is:
11.9784, 0.50260469, 0.98808689, 100.3294, 94.2173, 99.1223, 0.68591653, 0.074375761, 0.0041414802, 0.53323651, 0.59537798, 0.1864442, 0.18920112, 0.14773771, 0.046367938, 0.55510985, 0.76116147, 0.36996414, 0.034301503, 0.70080758, 0.31830022, 0.8668515, 0.224929, 0.012719331, 0.66509207, 0.51558754, 0.30547324, 0.48438101, 0.3923374, 0.31829976, 0.13322102, 0.050198923, 0.37212241, 0.80931069, 0.0082587499, 0.13636209, 0.14181624, 0.79726284, 0.48458477, 0.220967, 0.75847616, 0.32153273, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/P4_ICSD_68326/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9742a42f6a8b604d
Species
The supported atomic species.
P
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_874471138272_001
Extended KIM ID
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EquilibriumCrystalStructure_A_aP24_2_12i_P__TE_874471138272_001
Citable Link https://openkim.org/cite/TE_874471138272_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
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ase
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A_aP24_2_12i_P__TE_874471138272_000


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_KoJimLee_2012_FeP__MO_179420363944_002 view 156370
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_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 14530993
Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 view 463588





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