The directory "energy_gap_time_series" contains - .dat file with HOMO, LUMO and energy bandgap for superionic H2O with BCC oxygen structure - .dat file with HOMO, LUMO and energy bandgap for superionic H2O with FCC oxygen structure - a Python Jupyter Notebook showing the units and how Supplementary Figure 1 of the reference paper was obtained The directory "heat_and_charge_fluxes_time_series" contains subdirectories for each of the simulations performed, containing the time series of the fluxes of - energy (*_J_E.dat) - electronic charge (*_J_electrons.dat) - ionic charge (*_J_Z.dat) The directory also contains the PDF file "thermocepstrum_GUI_minimal_guide.pdf", where details are given on how to analyse these time series via the GUI of the Thermocepstrum code. Finally, thermocepstrum.zip contains the version of the thermocesptrum + GUI code with which the *_thermocepstrum.npy files were saved.