This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• mp_comparison.json.gz: A a list of pymatgen ComputedEntry containing the results of atomate2 MPGGARelax calculations to enable direct comparison with the Materials Project's convex hull (as of 20/11/2023).
• data.csv: Computed ELF max and stability info for each structure
• raw.tar.gz: Additional raw data, including bandstructures and phonon dispersion curves for every structure.
• structures.tar.gz: CIFs of every structure considered, with the exact structures used for initial ELFCar calculations, as well as by the MP compatibility relaxation (in the corresponding sub-folders).
• scripts.zip: A directory containing Python scripts used for the re-relaxation and stability calculations of the structures, alongside a requirements file with the dependencies required for repeating them, as well as the script required to create this archive from the raw data.
• README.txt: README
• optimade.yaml: A config file for the MCloud/OPTIMADE integration that allows ingestion of the data into an OPTIMADE API