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perovskite_rotater

Rotational structure of an anionic octahedron on 2x2x2 supercell

Description

In crystals with a perovskite-type structure, oxygen octahedra (or anion octahedra) are known to have a tilt structure. These rotational structures can be expressed in a notation called Glazer notation.
In this notebook, a structure with a 2x2x2 supercell (8-fold compositional formula of ABX3) is rotated according to Glazer's notation.

Reference

Islam, M. A., Rondinelli, J. M., & Spanier, J. E. (2013). Normal mode determination of perovskite crystal structures with octahedral rotations: theory and applications. Journal of Physics: Condensed Matter, 25(17), 175902. https://doi.org/10.1088/0953-8984/25/17/175902

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