Data for paper "Competitive metal-coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms"

Optimised atomic coordinates for the calculated structures reported in the paper "Competitive metal-coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms":

- .xyz files for non-periodic systems (isolated molecules and oligomers);

- .inp files (format used by CP2K software, containing atom coordinates and lattice parameters) for periodic systems - adsorbates on Cu(111).

The structures are labelled according to the numbers of the figures and tables where these structures are presented in the paper and the Supporting Information.