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Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i v000
Description Computes the equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i 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. The initial guess for these parameters is:
12.4506, 0.30788878, 0.98488426, 148.8118, 0.62834524, 0.99694221, 0.8881536, 0.65162254, 0.81486007, 0.37381444, 0.43297478, 0.29269311, 0.40975345, 0.71451804, 0.10562912, 0.70743564, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/O2Ti1_ICSD_57154/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c1e02612351ed165
The supported atomic species.
O, Ti
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
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Citable Link https://openkim.org/cite/TE_723464154346_000
KIM Item TypeTest
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KIM API Version2.3
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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 6300884
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 409546
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 view 2875469

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EquilibriumCrystalStructure__TD_457028483760_000.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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