Dataset supporting the paper "Vacancy migration in mixed halide perovskites"

This record contains data that supports the paper "Vacancy migration in mixed halide perovskites". it includes nep.txt: The machine-learned interatomic potential based on the neuroevolution potential (NEP) framework constructed in this work. reference-structures.db: The density functional theory (DFT) calculations used for constructing the NEP model. The data is provided in the form of an ASE database (ase v3). Each record in the database represents a structure, including the atomic species, positions, forces, and total energy. It also includes the computational parameters used for computing the energy and forces.