Spglib: a software library for crystal symmetry search

2018/08/05 by Togo, Atsushi, Shinohara, Kohei, Tanaka, Isao
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.1808.01590

Abstract

A computer algorithm to search symmetries of crystal structures as implemented in the spglib code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in the crystal structures. The source code is distributed under the 3-Clause BSD License, a permissive open-source software license. This paper focuses on the algorithm for identifying the space group symmetry of the crystal structures.

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