Stereoactive Electron Lone Pairs Facilitate Fluoride Ion Diffusion in Tetragonal-BaSnF4

Instructions for files INCAR: input file for VASP calculations. This file can be used for production runs to reproduce the results in our work. For training the MLP, please refer to the VASP manual and adjust the parameters based on the information provided in the methods section. BSF.vasp: the original BaSnF4 structure, all the calculations are based on this initial structure file. ML_FFN: This binary file is the MLP trained for BaSnF4, as described in the methods section. To use it, refer to the VASP manual. ML_ABN: Dataset for the MLP that contains structures, atomic forces, and energies. This file can be reused to refit the MLP. KPOINTS: KPOINTS file for VASP calculations. Preliminary Version on ChemRxiv https://doi.org/10.26434/chemrxiv-2024-28mwt