H2O adsorptions onto YF3 (101)

This dataset contains AMS-BAND electronic structures and pEDA+NOCV data (PBE+D3(BJ) / TZ2P / small frozen cores on all but Cl / ZORA / Gamma-point ) of H2O adsorptions onto a (2×2×4) unit cell large YF3 supercell (= Y64F184) of (101) orientation. The bare surface is also included. Each structure is its own .tar named according to surface + (number of) adsorbate molecules + structural isomer letter + structure number. Each structure contains the input file (.run), output file (.out) and the ams.results folder containing the log file (ams.log) and the binary AMS-BAND results files (ams.rkf, band.rkf).<br> If the NOCV deformation density isosurface files (.vtk) were calculated, these are also included within the ams.results folder. The generation and relaxation of the atomic structures is described in: https://doi.org/10.3390/cryst13040555