This file includes the VASP files for all the calculations used in the paper “Appraisal of calcium ferrites as cathodes for
calcium rechargeable batteries: DFT, synthesis,
characterization and electrochemistry
of Ca4Fe9O17” (DOI: 10.1039/c9dt04688g) 
The files are organized in oxides: CaFe2O4, Ca4Fe9O17, CaFe3O5 and CaFe4O6.
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”