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Figure 2 ADP Uiso versus temperature T of (a) Mg and (b) O in MgO. The linear regressions pass through the origin. The dashed lines represent Uiso of the 5 × 5 × 5 supercell corrected with the Einstein model. 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. |