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

TL;DR

This paper introduces the spglib software library, which employs an iterative algorithm to accurately identify crystal symmetries and space group types even with structural distortions, aiding materials science research.

Contribution

It presents a robust algorithm for symmetry search in crystal structures, implemented in an open-source library with broad applicability.

Findings

Effective identification of space group types despite distortions

Open-source implementation under permissive license

Robust iterative algorithm for symmetry detection

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.