Research Data for "An ab initio study of magnetic relaxation in a dysprosocenium single-molecule magnet"

The data includes optimised crystal structure and phonon data, spin-phonon couplings and magnetic relaxation rates for the dysprosocenium single-molecule magnet [DyCp^ttt₂][B(C₆F₅)₄]. These data allow us to calculate how the unpaired electron spins in the molecule interact with the phonon bath of the molecular crystal and consequently the timescales of spin-lattice relaxation as a function of temperature.