articleScience and Technology of Advanced Materials MethodsAug 5, 2024GOLD OA

Spglib: a software library for crystal symmetry search

ATAtsushi TogoKSKohei ShinoharaITIsao Tanaka

Kyoto University · National Institute for Materials Science · +2 more institutions

Indexed incrossrefdoaj

Abstract

A computer algorithm to search the 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 crystal structures.

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228
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14.16
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100%
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Authors

3

Topics & keywords

Topics
Keywords
  • Symmetry (geometry)
  • Software
  • Crystal (programming language)
  • Computer science
  • World Wide Web
  • Programming language
  • Mathematics
  • Geometry
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