Each one of these datasets is structured with three hierarchical levels of directories. The highest level of each dataset is comprised of three folders with the two extreme mono-atomic cases and one folder for the alloy of interest. The directories for the alloys contain a second hierarchical level of sub-directories associated with different chemical compositions, and each sub-directory for a chemical composition contains a third hierarchical level with multiple sub-directories, one per atomic configuration. For the binary alloys, the convention used to name the directories associated with different chemical compositions are AXBY , where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of A-atoms and B-atoms in the atomic structure, respectively. The values of X and Y sum up to 128, which is the total number of sites in the Bravais lattice. Similarly, the convention used to name the directories for ternary alloys is AXBY CZ, where A, B, and C refer to the constituents, and X, Y , and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Inside each directory associated with a chemical composition, 100 sub-directories are generated using the convention 'case-N' to name the directories, where N is a positive integer that spans all the values from 1 through 100, extremes included.