The RASPA2 software uses a multiple-window algorithm developed by Dubbeldam et al. to probe different timescales of the MSD data when running MD simulations. We used this software for our MD calculations, with the default value of 25 for sampling rate ("SampleMS-DEvery" parameter), 500 million time steps and a relatively large value of 5 fs for each step, in order to obtain sufficiently long dynamics -which we confirmed was acceptable in the absence of dynamics for light elements in the system. For larger structures, which did not complete the full MD trajectory, we set up a criterion for convergence of the mean squared displacement (MSD) calculation: we included trajectories that had a good linear fit, with a correlation coefficient 𝑅 2 > 0.9.