Data to "Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone"

Simulation data to the article "Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone" The data comprises structure relaxations and atomic force calculations from first principle within dispersion-corrected density-functional theory. 1-molecular_vibrations.zip contains: structure relaxation of the isolated quinacridone molecule. For the structure used in the periodic Finite Difference Scheme calculations we simply added the three lattice vector lines at the top. periodic force calculations to deduce the molecular vibrations with Phonopy analogous non-periodic calculations to verify the periodic approach. 2-phonons.zip Gamma-point phonons deduced from a primitive cell of alpha-quinacridone, a crystalline phase of the quinacridone molecule.

Calculated force constants to access the phonon properties in the entire Brillouin zone, including calculating the phonon band structure. Supporting_Information.zip contains: Structure relaxations for three quinacridone polymorphs for comparison with experimental O...H-N bonding distances with the Generalized Gradient Approximation functional PBE and in part the hybrid functional PBE0 Convergence test for the employed k-space sampling (k-grid) and number of basis function for the structure code FHI-aims, comparing both total energies and Gamma-point phonons for alpha-quinacridone.