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EquilibriumCrystalStructure_A3B9C_oP104_62_2c2d_2c8d_2c_CHP__TE_256955794590_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CHP in AFLOW crystal prototype A3B9C_oP104_62_2c2d_2c8d_2c v000
Description Computes the equilibrium crystal structure and energy for CHP in AFLOW crystal prototype A3B9C_oP104_62_2c2d_2c8d_2c 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, x3, z3, x4, z4, x5, z5, x6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13, x14, y14, z14, x15, y15, z15, x16, y16, z16. The initial guess for these parameters is:
22.4019, 0.42150889, 0.24541222, 0.94803214, 0.25653964, 0.30506632, 0.71501351, 0.94985365, 0.056597876, 0.30371721, 0.91515041, 0.023273823, 0.39533155, 0.22948109, 0.579247, 0.94235689, 0.89946078, 0.77107205, 0.80454745, 0.89838558, 0.25028501, 0.076772665, 0.84389835, 0.68199442, 0.94819972, 0.88940683, 0.96902224, 0.89436532, 0.90278223, 0.72977123, 0.96232311, 0.99995531, 0.71075636, 0.67039606, 0.65595159, 0.34728072, 0.79931974, 0.88447946, 0.052569513, 0.85243325, 0.90314928, 0.29274053, 0.78411506, 0.99934915, 0.30476316, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C3H9P1_ICSD_170060/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2d7ff14df3af5290
Species
The supported atomic species.
C, H, 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_256955794590_000
Extended KIM ID
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EquilibriumCrystalStructure_A3B9C_oP104_62_2c2d_2c8d_2c_CHP__TE_256955794590_000
Citable Link https://openkim.org/cite/TE_256955794590_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
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ase
Programming Language(s)
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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 69156595
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 61765759





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