bsym: A basic symmetry module

Abstract

A large number of problems in materials science concern the configurational disorder of atoms. Examples include describing mixing of alloys (Ganose and Scanlon 2016); identifying prefferred arrangements in crystals of non-dilute point defects, dopants, or intercalated atoms (Morgan and Watson 2011, Grieshammer et al. (2014), DaltonEtAl_ChemMater2012); or predicting crystal surface structures or the arrangements of adsorbed atoms (Morgan, Carrasco, and Teobaldi 2016).