For the calculation of all properties excluding anharmonic phonons, we used 1 ns simulation runs in an 8×8×8 supercell of 2054 atoms. We ran simulations at 200 K, 250 K, 300 K, 350 K, 400 K, 430 K, 450 K, 470 K, 500 K, 550 K, 600 K, 630 K, 640 K, 650 K, 700 K, 750 K, 800 K, 850 K and 900 K. For anharmonic phonons, we used production runs ranging from 500 ps to 3.5 ns in a 4×4×4 supercell of 254 atoms, so that the data produced could be compared directly to those from our previous study using AIMD to model the phonon properties of Li 3 N . In this part of the study, we ran simulations at 450 K, 500 K, 600 K, 678 K and 800 K.