This archive contains the raw data for Figures 2(c), 3(c), 4, 8 and 9 of this work.
The jupyter-notebook generate_images.ipynb contains the python code to generate the aforementioned images. The package cm-super might be required in some architectures to produce the correct plot labels.
The folder Data contains the raw data. The files are as follows
sigma.K-KCl.core_and_wcs.dat: conductivity obtained from the Einstein-Helfand formula using the definition of dipole given by Eq. (2) of the paper.sigma.K-KCl.nominal_charges_and_lone_pair.dat: conductivity obtained from the Einstein-Helfand formula using the definition of dipole given by Eq. (4) of the paper.sigma.K-KCl.ionic.dat: ionic contribution to the conductivity obtained from the Einstein-Helfand formula.sigma.K-Cl.cross.dat: cross contribution to the conductivity obtained from the Einstein-Helfand formula.current.K-KCl.core_and_wcs.dat: electric current obtained considering the bare nuclei and the Wannier centers as the charge carriers.current.K-KCl.nominal_charges_and_lone_pair.dat: electric current obtained considering the ions and the lone-pair Wannier center as the charge carriers.displaced_dipole.H3+.dat: displaced value in units of the simulation cell length times the elementary charge for the trajectory of the $H_3^+$ system.displaced_dipole.K3Cl.dat: displaced value in units of the simulation cell length times the elementary charge for the trajectory of the $K_3Cl$ system.gap_HOMOLUMO.K33Cl31.dat: time-series of the HOMO/LUMO electronic band-gap along the dynamics of the extended system.gap_HOMO-1LUMO.K33Cl31.dat: time-series of the HOMO-1/LUMO electronic band-gap along the dynamics of the extended system.