Optimised atomic coordinates for the calculated structures reported in the paper Lischka, M. , Dong, R. , Wang, M. , Martsinovich, N. , Fritton, M. , Grossmann, L. , Heckl, W. ., Feng, X. and Lackinger, M. (2018), Competitive metal?coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms. Chem. Eur. J. (2018, accepted), doi:10.1002/chem.201803908:
 
- .xyz files – optimised coordinates of non-periodic systems (isolated molecules and oligomers);
- .inp files (format used by CP2K software, containing atom coordinates and lattice parameters) optimised coordinates of periodic systems: adsorbates on Cu(111).

File names correspond to the figures and tables where these structures are presented in the paper and the Supporting Information.

All calculations were performed using CP2K software (version 5.1).

An example input file containing all computational settings is provided: input-Fig1f-two-HATP-trimers-Cu3.inp (the starting structure for Fig. 1f).