Dataset for "Multi-Step Oxygen Redox Mechanism in the Polyanionic Lithium-Rich Cathode Li2FeSiO4"

This is the Supporting Data for the manuscript "Multi-Step Oxygen Redox Mechanism in the Polyanionic Lithium-Rich Cathode Li2FeSiO4". This archive contains the complete raw/unprocessed dataset from which all of the results in the manuscript have been derived. The dataset consists of: DFT relaxations and static calculations, AIMD trajectories, PDOS/ICOBI data and Wannierisations.

This dataset also contains a small Python script that can be used to preprocess the raw data in preparation for regenerating the figures and other results in the manuscript. Running the script regenerates the `extracted_data` directory found in the linked repository hosted on GitHub and Zenodo, which additionally contains the analysis code required to practically regenerate the relevant figures and results.