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 and Isao Tanaka, https://arxiv.org/abs/1808.01590 (written at version 1.10.4)

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

• Contact: atz.togo@gmail.com

• Author: Atsushi Togo

Links

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

• Repository 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.