Spglib

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

The detailed algorithm of spglib is described the following text:

• “\(\texttt{Spglib}\): a software library for crystal symmetry search”, Atsushi Togo, Kohei Shinohara, and Isao Tanaka, Sci. Technol. Adv. Mater., Meth. 4, 2384822-2384836 (2024) [link-sg]

• “Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure”, Kohei Shinohara, Atsushi Togo, and Isao Tanaka, Acta Cryst. A 79, 390-398 (2023) [link-msg]

Requirements

• C standard: As of version 2.1.0, Spglib explicitly enforces a minimum standard of C11

Features

• Find symmetry operations

• Identify space-group type

• Wyckoff position assignment

• Refine crystal structure

• Find a primitive cell

• Search irreducible k-points

For more information

• Repository: spglib/spglib

• License: BSD-3-Clause

Links

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

• Repository spglib/spglib

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

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

Contributors

Spglib thrives from the contributions of the community, and we would like to thank each and every one of the contributors as well as everyone participating in the issue and discussion forums.

The current main developers of Spglib are:

• Atsushi Togo (National Institute for Materials Science)

• Kohei Shinohara

• Cristian Le

Acknowledgments

Spglib development is supported by

• National Institute for Materials Science

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.