The combined primary datasets and atom environment datasets yield 755 unique DFT-D resolved crystal structures with a total of 46,315 residuals. In the area of inorganic crystal structures, several large-scale databases are being developed through the similar use of solid-state DFT to resolve crystal structures, for instance the Open Quantum Materials Database . As previously mentioned, a similar effort is also reflected by the contour lines and density curves. The atom types are as defined in Table .