A data set containing all DFT calculation inputs and outputs is available at the University of Bath Data Archive(22) published under the CC-BY-4.0 license. This data set includes scripts used for postprocessing and plotting our DFT data.

22. Morgan, B. DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes; University of Bath Research Data Archive, 2018. DOI: 10.15125/BATH-00576