A complete data set for the computational modeling and analysis described in this paper is available from the University of Bath Research Data Archive. (141) This data set contains inputs and outputs for all DFT calculations, plus scripts for analysis of the DFT data and for plotting Figures 4–12b. A subsidiary data set containing only the figure-plotting scripts and relevant input data is available on GitHub. (142)

141. Coles, S. W.; Squires, A.; McColl, K.; Islam, S.; Morgan, B. Dataset for “Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO”. Bath: University of Bath Research Data Archive; https://doi.org/10.15125/BATH-01260.

142. Coles, S. W. Data analysis for “dynamic lone pairs and fluoride-ion disorder in cubic-BaSnF4, 2023. https://github.com/user200000/data-BaSnF4