Data set for Forged by Charge: Polaron-Induced Matrix Formation in Silicon Nitride Conversion-Type Anodes for Lithium-ion Batteries

This repository contains the library of computational structures generated and used for our study "Forged by Charge: Polaron-Induced Matrix Formation in Silicon Nitride Conversion-Type Anodes for Lithium-ion Batteries" (https://doi.org/10.1039/D5TA04013B). The final processed data is compiled into a single ASE-compatible database file (https://wiki.fysik.dtu.dk/ase/ase/db/db.html), `LiSi3N4-HSE-Data.db`.