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Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ab4i v000
Description Computes the equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ab4i 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, alpha, beta, gamma, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, 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. The initial guess for these parameters is:
8.619, 0.66708435, 0.84124608, 71.7346, 70.7712, 74.9758, 0.98478992, 0.38235556, 0.84538001, 0.92352181, 0.91684898, 0.79455909, 0.86626943, 0.74415703, 0.53670376, 0.79689923, 0.28635079, 0.48901583, 0.76106857, 0.99871889, 0.19480301, 0.67201649, 0.59253765, 0.15542754, 0.63395023, 0.42725962, 0.86028595, 0.58966528, 0.94218299, 0.80042573, 0.54783833, 0.68430941, 0.52107539, 0.79120547, 0.65763538, 0.84487085, 0.79738386, 0.65084629, 0.34130167, 0.57763712, 0.27263095, 0.17838897, 0.57797096, 0.27902474, 0.67661832, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/O18Ti10_ICSD_31401/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:90fddedd5e1b67c1
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_868002662031_000
KIM Item TypeTest
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KIM API Version2.3
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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 7442812
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 view 14045791

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