The data in Figure provide information on the average conductive behavior of CIT ions in the superlattice in different conditions. Interesting questions arise on the microscopic dynamics of the CIT ions, and on the local phenomena/mechanisms controlling the CIT conductivity. For example: Are the anions moving in a uniform way? Which CITs diffuse and which ones are more static? To reconstruct the microscopic structural and dynamical behavior of the CIT ions in the superlattice, we turned to a data-driven approach which recently proved efficient in various dynamic supramolecular systems. In particular, we center one SOAP vector in the center of mass of each CIT ion in the superlattice model. Within a certain cutoff, the SOAP descriptor provides a high-dimensional analysis of i) the level of order/disorder in the ionic domains in a TMA-NP FCC supercrystal, and ii) of how the CIT ions are organized in space with respect to one other. At each MD simulation, we obtain 1072 SOAP spectra, one for each CIT ion in the superlattice, providing a characteristic fingerprint of the ionic environment surrounding each CIT in the FCC lattice cell. The analysis is repeated for 400 snapshots, taken every dt = 50 ns along the equilibrated MD simulation trajectories. We thus obtain a SOAP dataset composed of a total of 428800 SOAP spectra. Unsupervised clustering of the SOAP dataset, by means of the Probabilistic Analysis of Molecular Motifs (PAMM) approach, allows analyzing and rationalizing the high-dimensional information contained in the SOAP data. The analysis shows how in the unperturbed superlattice (E = 0) the two CIT environments corresponding to the tetrahedral and octahedral cavities are not in direct contact with each other; instead, they are separated by -and both in contact with -the blue environment.