Dataset for "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO"

  • Samuel Coles (Creator)
  • Alex Squires (Creator)
  • Kit McColl (Creator)
  • Saiful Islam (University of Oxford) (Creator)
  • Benjamin Morgan (Creator)



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).
Date made available12 Apr 2023
PublisherUniversity of Bath

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