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Figure 4 ADP Uiso divided by temperature T versus T for (a) Mg and (b) O in MgO. The horizontal lines are the average value. The Lp+0.15% points are from the 5 × 5 × 5 supercell with the lattice parameter increased by 0.15% to account for the lattice expansion at 300 K. The horizontal lines for 6 × 6 × 6 and 5 × 5 × 5 Lp+0.15% almost overlap. |