Calculated structural data of monomers and dimers of cluster materials for the publication: Irán Rojas-León, Jan Christmann, Sebastian Schwan, Ferdinand Ziese, Simone Sanna, Doreen Mollenhauer, Nils W. Rosemann, Stefanie Dehnen, “Increased molecular inhomogeneity and cluster glass formation as a basis for inexpensive white-light production”. The file format is xyz.