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

Documentation¶

Mailing list¶

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

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

For more information¶

Repository: https://github.com/atztogo/spglib
License: New BSD after version 1.0.beta-1
Contact: atz.togo@gmail.com
Authour: Atsushi Togo

Acknowledgments¶

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