This dataset contains the DFT calculations used in the paper" Anion-polarisation–directed
short-range-order in antiperovskite Li2FeSO". This consists of three constituent parts: cluster
expansion training calculations, relaxation of large shells, and Wannierisaton analysis of
structures of interest. These calculations feed into an additional python workflow which is
located on GitHub and is associated with the DOI 10.5281/zenodo. 7828910 (see data link
below).