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EquilibriumCrystalStructure_A11B7_mC72_12_5i3j_i3j_CF__TE_264100973495_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j v000
Description Computes the equilibrium crystal structure and energy for CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j 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, beta, 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. The initial guess for these parameters is:
9.2852, 0.84895317, 1.7170766, 120.5003, 0.51935319, 0.39658822, 0.17132099, 0.26321749, 0.99818723, 0.19595687, 0.84857573, 0.13737437, 0.67595497, 0.069401017, 0.68512812, 0.45892857, 0.9331528, 0.3463488, 0.36448161, 0.76199066, 0.34758523, 0.29872341, 0.58503006, 0.84762637, 0.033506526, 0.016386161, 0.19886678, 0.39750945, 0.68163459, 0.19777263, 0.26878328, 0.66538217, 0.69787667, 0.065058162, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/C22F14_ICSD_411879/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d284d2c9853a876e
Species
The supported atomic species.
C, F
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_264100973495_000
Extended KIM ID
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EquilibriumCrystalStructure_A11B7_mC72_12_5i3j_i3j_CF__TE_264100973495_000
Citable Link https://openkim.org/cite/TE_264100973495_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 5935912
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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 view 41002176


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