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EquilibriumCrystalStructure_A2B_oP12_62_2c_c_OTi__TE_093626826467_001

Title
A single sentence description.
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP12_62_2c_c v001
Description Computes the equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP12_62_2c_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, b/a, c/a, x1, z1, x2, z2, x3, z3. The 2 initial guesses for these parameters are:
1) 5.2438, 0.62021816, 1.2421526, 0.00053906813, 0.3526683, 0.13234057, 0.90834089, 0.24045495, 0.59283068, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/O2Ti1_ICSD_182577/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:760524bb6eb9096d
2) 6.5854, 0.60590093, 0.9713457, 0.64837369, 0.65346583, 0.55137193, 0.11216446, 0.43393207, 0.84022001, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/O2Ti1_ICSD_182578/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2b6b6764869111d3
Species
The supported atomic species.
O, Ti
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_093626826467_001
Extended KIM ID
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EquilibriumCrystalStructure_A2B_oP12_62_2c_c_OTi__TE_093626826467_001
Citable Link https://openkim.org/cite/TE_093626826467_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
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version EquilibriumCrystalStructure_A2B_oP12_62_2c_c_OTi__TE_093626826467_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 914293
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_ZhangTrinkle_2016_TiO__MO_612732924171_002 view 4010627
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_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 view 1925501
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 147487
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 view 20612341


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