This file includes the VASP files for all the calculations used in the paper “Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries” (https://doi.org/10.1038/s41598-019-46002-4) The files are organized in mineral groups: garnet, pyroxene and carbonates. Energies for the voltage calculations can be found in the directories x1 and x0. The extremes for the NEB calculations are in the directories denoted as “files”