Optimised˙structures (xyz files) of adsorption configurations of organic molecules on the alpha-Al2O3 (0001) surface, and an example input file (.inp file) for formamide on the alpha-Al2O3 (0001) surface.
All structures were calculated using CP2K software, using the PBE functional with D3 dispersion correction. Full computational settings can be seen in the .inp file. The lattice parameters in all calculates structures were:
A     9.575184417    0.000000000    0.000000000
B    -4.787592208    8.292352951    0.000000000
C     0.000000000    0.000000000   50.000000000