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To understand the phase transition from perovskite to postperovskite MgSiO3, total energy is partitioned into atomic energy densities of constituent elements in the oxide, using the energy density analysis. The atomization energies, ΔEMg for Mg atom, ΔESi for Si atom, and ΔEO for O atom, are then evaluated by subtracting the atomic energy density from the energy of the isolated neutral atom, Mg, Si,...
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