For each material, MD simulations were performed using the RASPA2 software on the calculation machines (Intel Xeon Platinum 8168 cores at 2.7 GHz). Simulations were performed in the (𝑁, 𝑉, 𝑇 ) ensemble with a Nosé-Hoover thermostat at 𝑇 = 298 K. The simulations were set up with a maximum of 500 million MD steps, but we also set a CPU time limit of 60 hours. Within this time constraint, 3 899 structures completed all 500 million steps.