In our submitted work "Design principles of zero-strain Li-ion cathodes of an FCC anion framework", we have developed a cluster expansion model for quantifying the volume change as a function of composition. The raw data and code for reproducing our cluster expansion fitting have been provided in this repo
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LVNOF_rawdata.csv: DFT computed data of DFT energies and volumetric change for compositional space of Li-V-Nb-O-F -
available_code.ipynb: The code for regenerating the cluster expansion fitting of volumetric change from the raw data provided by "LVNOF_rawdata.csv"