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arXiv · 1808.01590

$\texttt{Spglib}$: a software library for crystal symmetry search

Atsushi Togo·Kohei Shinohara·Isao Tanaka
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Abstract

A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{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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Atsushi Togo, Kohei Shinohara, Isao Tanaka. 2018-08-05. $\texttt{Spglib}$: a software library for crystal symmetry search. https://arxiv.org/abs/1808.01590

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