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EquilibriumCrystalStructure_A45B7_mC104_12_a8i7j_cij_AlV__TE_402596683394_001

Title
A single sentence description.
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij v001
Description Computes the equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij 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, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, z8, x9, z9, x10, z10, x11, z11, x12, y12, z12, x13, y13, z13, x14, y14, z14, x15, y15, z15, x16, y16, z16, x17, y17, z17, x18, y18, z18, x19, y19, z19. The initial guess for these parameters is:
20.9036, 0.36432481, 0.98598806, 148.9832, 0.38953871, 0.27431331, 0.78269354, 0.99035539, 0.012705381, 0.13776989, 0.76476145, 0.74272106, 0.64075594, 0.058594699, 0.01603277, 0.38730453, 0.24533289, 0.65482166, 0.23267096, 0.50835758, 0.011683751, 0.260747, 0.8296172, 0.18529963, 0.14912544, 0.073730767, 0.31496577, 0.36822284, 0.30879299, 0.30651644, 0.64350495, 0.42257718, 0.19357031, 0.87714484, 0.93131811, 0.31611911, 0.12143008, 0.66908117, 0.68647365, 0.70491122, 0.079426843, 0.31827648, 0.51058793, 0.66758418, 0.32999292, 0.081702481, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Al45V7_ICSD_58204/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:12fe2fea1748a86d
Species
The supported atomic species.
Al, V
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_402596683394_001
Extended KIM ID
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EquilibriumCrystalStructure_A45B7_mC104_12_a8i7j_cij_AlV__TE_402596683394_001
Citable Link https://openkim.org/cite/TE_402596683394_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
Properties
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KIM API Version2.3
Simulator Name
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ase
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A45B7_mC104_12_a8i7j_cij_AlV__TE_402596683394_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 6151582
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_ShimKoKim_2013_AlVH__MO_344724145339_002 view 1792144


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