Spglib

Spglib is a library for finding and handling crystal symmetries written in C. There are the python, fortran, and ruby interfaces. Version history is found at ChangeLog.

The detailed algorithm of spglib is describted the following text:

  • \(\texttt{Spglib}\): a software library for crystal symmetry search”, Atsushi Togo and Isao Tanaka, https://arxiv.org/abs/1808.01590 (written at version 1.10.4)

Features

  • Find symmetry operations
  • Identify space-group type
  • Wyckoff position assignment
  • Refine crystal structure
  • Find a primitive cell
  • Search irreducible k-points

Mailing list

For questions, bug reports, and comments, please visit following mailing list:

https://lists.sourceforge.net/lists/listinfo/spglib-users

For more information

Acknowledgments

Spglib project acknowledges Paweł T. Jochym for deployment and packaging, Yusuke Seto for the Crystallographic database, and Dimitar Pashov for the fortran interface.