Research data for article: A chemical capacitor – its concept, functionalities and limits

Key computational data are given in the supplementary information (SI) to paper. SI file is included to this repository and contains:CIF files of optimized crystal structures,computational methodology,method of estimation of charge transfer,SC parameters for the two systems,changes in the electronic band structure upon CC system formation and the associated energy effect,general introduction to nonstoichiometric and doped systems.Additional data availible in this repository are:input and output files with data obtained as a result of the performed computations,sets and charts created on their basis.