The molecular dynamics calculations were carried out using an NPT ensemble with combined Nosé-Hoover and Parrinello-Rahman dynamics for the thermostat at a standard pressure of 1.01325 bar, characteristic times of 25 fs for ttime and 75 fs for ptime, and a time step of 1.5 fs. Initial equilibration was done for 5000 steps or 7.5 ps, and the production runs were run for 50000 steps or 75 ps. The supercells for the simulation were set to have lattice vector lengths of at least 24 Å, which yields models with about 650 atoms. Nudged elastic band calculations were carried out in VASP using the code by Henkelman et al. and in ASE with a force convergence criterion at 0.01 eV/Å and climbing image convention. For the NMR calculations, the cutoff energy was raised to 600 eV and the energy convergence for the SCF to 1×10 -10 eV to ensure the accuracy of the linear response calculations for the chemical shifts. The nuclear quadrupole moments required for the interpretation of the results are based on the review by Pyykkö. Existing structure information was sourced from the online structure database ICSD. All structure images were generated with VESTA (version 3.5.8) 69 and all diagrams were created using matplotlib. 70