The repository contains 3 aiida export files and 1 text file: (1) band_structures_QSHI_withoutSOC_MCarchive.aiida The DFT band structures without spin-orbit coupling (group name "band_structures_QSHI_withoutSOC_MCarchive") (2) band_structures_QSHI_withSOC_MCarchive.aiida The DFT band structures with spin-orbit coupling (group name "band_structures_QSHI_withSOC_MCarchive") (3) phonons_QSHI_MCarchive.aiida The DFPT phonons dispersion without spin-orbit coupling* (group name "phonon_dispersions_QSHI_MCarchive") *except for jacutingaite, where phonons are not computed using AiiDA. In fact, jacutingaite phonons are computed using DFPT with spin-orbit coupling, which is computationally very intensive and which is run through the GRID parallelization scheme. In this case the phonon dispersion is contained in the following file: (4) "Pt4Hg2Se6_phonons.dat"