INCAR, KPOINTS, CONTCAR and XDATCAR files from VASP calculations for the publication “Predicting the Morphology of Cobalt, Copper, and Ruthenium on TaN for Interconnect Metal Deposition”.INCAR files for relaxation and MD simulations are named “relax.INCAR” and “MD.INCAR” respectively. KPOINTS files calculations of the 1x4-expanded surface (single atom adsorption), 2x8-expanded surface (4-atom adsorption and 29-atom cluster evolution), and atoms in gas phase are named “1x4.KPOINTS”, “2x8.KPOINTS”, and “gas.KPOINTS” respectively. CONTCAR from the relaxation and XDATCAR files from the MD simulations are named an index number for the calculation followed by a description of the calculation and ends with the file type (CONTCAR/XDATCAR.gz). XDATCAR files are zipped with gzip to reduce their size. “TaN-1x4” and “TaN-2x8” represent the relaxations of the pristine TaN substrate. Gas atom calculations are labelled with gas followed by the element symbol for the metal. Single atom adsorption are labelled with atom followed by the element symbol for the metal and the adsorption site. Four-atom adsorption are labelled with tetramer followed by the element symbol for the metal and the configuration of the four atoms. Cluster evolution are labelled with cluster followed by the element symbol for the metal. The relaxations are marked with relax while the MD simulations are marked with the temperature of the simulation (400K, 600K, or 800K) and MDn where n is the order of the calculation, as the MD was run as a series of calcuations.