Research data for "Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids"

This dataset contains the optimised crystalline geometry of [Dy(bbpen)Br], the phonon spectra obtained using a 2x2x1 supercell, the third-order force constants, the ab-initio calculated phonon lifetimes, and the magnetic relaxation rate calculations. These data allow us to understand the influence of phonon-phonon scattering on phonon linewidth, and how this influences magnetic relaxation.