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Description:

A computer algorithm to search the symmetries of crystal structures, as imple- mented 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.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: Space group

Date published: 2024-12-31

Publisher: Informa UK Limited

Journal:

• Science and Technology of Advanced Materials: Methods (ISSN: 27660400) vol. 4 issue. 1

Funding:

• JSPS KAKENHI JP21K04632
• JSPS KAKENHI JP24K08021

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1080/27660400.2024.2384822

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Updated at: 2024-11-12 16:30:24 +0900

Published on MDR: 2024-11-12 16:30:25 +0900