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

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arxiv 1808.01590 v2 pith:6BSKIACD submitted 2018-08-05 cond-mat.mtrl-sci

classification cond-mat.mtrl-sci
keywords crystalalgorithmstructurescodegrouplicensesearchsoftware
verification ladder T0 review T1 audit T2 compute T3 formal
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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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