Dataset for "Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4"

This dataset contains the DFT calculations used in the paper "Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4". This consists of four sets of data files corresponding to the four main components of the theoretical workflow: Initial optimal volume calculations, Site analysis calculations, Polarisation analysis, and Analysis of Quenched structures. Each of these sets contains all the files necessary for the analysis to be run and the analysis themselves.

In addition, the experimental data plotted in the main paper is available in this archive.

The analysis of data is presented in the linked dataset "user200000/data-BaSnF4: Bath Dataset Equivalent Release" though the data necessary for these scripts to work is only available here.