Research Data for "An ab initio study of magnetic relaxation in a dysprosocenium single-molecule magnet"
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The data includes optimised crystal structure and phonon data, spin-phonon couplings and magnetic relaxation rates for the dysprosocenium single-molecule magnet [DyCp<sup>ttt</sup><sub>2</sub>][B(C<sub>6</sub>F<sub>5</sub>)<sub>4</sub>]. 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.
创建时间：
2024-07-26
