Spglib

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

The detailed algorithm of spglib is described 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

• Repository: https://github.com/spglib/spglib

• License: New BSD after version 1.0.beta-1

• Contact: atz.togo@gmail.com

• Author: Atsushi Togo

Links

• Documentation (this page): https://spglib.readthedocs.io/

• Repository https://github.com/spglib/spglib

• Conda: https://anaconda.org/conda-forge/spglib

• PyPI: https://pypi.org/project/spglib/

Acknowledgments

Spglib project acknowledges Paweł T. Jochym for deployment and packaging, Yusuke Seto for the Crystallographic database, Jingheng Fu for layer group implementation, Juan Rodriguez-Carvajal for the Magnetic space-group database, Dimitar Pashov for the Fortran interface, and many other contributors.