To analyse our MLMD simulation trajectories, we compute the constant volume heat capacity, C V , the Li + selfdiffusion coefficient, D * , and the concentration of defects at each simulation temperature. The calculated constant volume heat capacities (Figure ) show a heat capacity peak at T = 625 K, and we, therefore, assign the superionic transition temperature, T s , to this value. We note that our assignment of T s is limited by our temperature step ∆T = 50 K, and the "real" peak value could be found anywhere in the range 575 K < T s < 675 K highlighted in Figure . Our predicted range for T s is consistent with the range suggested by Schulz and Thiemann of between 588 K and 678 K .