Data and code for “Defect chemistry of Ti3+ in lunar ilmenite: Implications for oxybarometry”

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This dataset accompanies the article “Defect chemistry of Ti3+ in lunar ilmenite: Implications for oxybarometry”. It contains DFT+U calculation outputs, including energies, densities of states and charge densities, together with the data and code used for the lattice-gas Monte Carlo simulations and the re-extrapolation based on published experiments at 1300 °C.

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