The entire first-principles molecular dynamics calculations and results are stored in the screening.aiida export file (version 7), created with AiiDA v1.0.0b6. The group 'starting_structures' contains the supercells used to start all molecular-dynamics simulations. The group 'concatenated_trajectories' contains the resulting trajectories at each temperature. The group 'diffusion_coefficients' contains diffusion coefficients and mean-square displacements calculated from the trajectories. The full provenance of the structures has been partially supressed because we cannot publish ICSD entries. The provenance is reported in the first structure (group 'starting_structures') in the extra, i.e., which database and database identifier this entry originates from. The structures in 'starting_structures' are variable-cell relaxed unit cells, with the protocol described in more detail in the manuscript.