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A crystal symmetry search is crucial for computational crystallography andmaterials science. Although algorithms and implementations for the crystalsymmetry search have been developed, their extension to magnetic space groups(MSGs) remains limited. In this paper, algorithms for determining magneticsymmetry operations of magnetic crystal structures, identifying magneticspace-group types of given MSGs, searching for transformations to a BNSsetting, and symmetrizing the magnetic crystal structures using the MSGs arepresented. The determination of magnetic symmetry operations is numericallystable and is implemented with minimal modifications from the existing crystalsymmetry search. Magnetic space-group types and transformations to the BNSsetting are identified by a two-step approach combining space-group typeidentification and the use of affine normalizers. Point coordinates andmagnetic moments of the magnetic crystal structures are symmetrized byprojection operators for the MSGs. An implementation is distributed with apermissive free software license in spglib v2.0.2:https://github.com/spglib/spglib.

Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure