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Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB_mC20_12_a2i_d2i v000
Description Computes the equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB_mC20_12_a2i_d2i 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. The initial guess for these parameters is:
9.6414, 0.44098367, 0.62935881, 72.0923, 0.67646583, 0.64517038, 0.68264248, 0.17194674, 0.83966389, 0.82181901, 0.85923498, 0.33298272, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/O5Ti5_ICSD_56694/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9c7429030949da6f
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_390140923301_000
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KIM API Version2.3
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