Understanding Ionic Transport in LiFeO2 Polymorphs: Pathways to Enhancing Lithium-Ion Battery Performance

Structures, numerical data, and code underlying the CHGNet structure relaxation and CAVD–BVSE comparison of Li-ion transport in six LiFeO2 polymorphs (corrugated layered, gamma, layered, ordered rock salt, tetrahedral, and goethite), associated with the article "Understanding Ionic Transport in LiFeO2 Polymorphs: Pathways to Enhancing Lithium-Ion Battery Performance" (submitted to Materials, MDPI).

The archive contains: original, supercell, and CHGNet-relaxed crystal structures (CIF); numerical CAVD and BVSE results (transport_summary.csv/.json); the full BVSE energy grids and CAVD network files for each polymorph; a documented manually selected migration-path example; and the Python analysis scripts with Dockerfiles and locked dependency lists for exact reproduction. See README.md for the full layout and reproduction commands