VASP data for Control of Copper Morphology on TaN through Surface Point Defects

INCAR, KPOINTS, CONTCAR, and OUTCAR files from VASP calculations for the publication “Control of Copper Morphology on TaN through Surface Point Defects”. INCAR files for relaxation, NEB and MD simulations are named “relax.INCAR”, "neb.INCAR", and “md.INCAR” respectively. CONTCAR and OUTCAR files are archived using tar due to the limit of 100 files on Zenodo, and compressed using gzip to reduce their size. The surfaces (1.surface.tar.gz) are labelled according to the vacancy type (e.g. TaN-X for X type vacancy) and the number and configuration of vacancies (e.g. two-apart for two vacancies placed far apart). The NEB calculations are labelled according to the vacancy configurations at the start and end of the path (e.g. YtoX for diffusion from an Y to an X vacancy). The atom adsorptions (2.atom.tar.gz) are labelled according to the vacancy type and the adsorption site and location of the adatom (e.g. A0 for the A site in down left of the cell). The four atom clusters (3.tetramer.tar.gz) are labelled according to the vacancy type and the adsorption confiugration (e.g. Cu-line for the line confiugration). The 29-atom clusters (4.cluster.tar.gz) are labelled according to the vacancy type and the number of vacancies in the cell. 0K relaxations are labelled 0.opt, aiMD simulations at 600K are labelled 1.md-600K, and relaxation after aiMD are labelled 1.md-opt.