When applied to the 155,361 crystalline structures, CrystalNN successfully determined coordination environments in 155,345 structures. It failed on 16 structures, where it could not find Voronoi neighbors for at least one atomic site: upon checking these structures, they present unusual voids in the unit cell, and we therefore discarded them. For the remaining 155,345 structures, statistics about the coordination environments of each material were stored and later analyzed (see the Results section), and for each structure a CIF file was written including the bonding pattern -using the geom_bond_atom_site_label, geom_bond_distance and geom_bond_site_symmetry keywords from the CifCore dictionary.