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The ICOHP predicted bond strengths correlate to both the diffusion barrier and VO formation energy. We also computed the effect of the charge state of the oxygen vacancy and found that positively charged vacancies are stable at low Fermi energies and have a diffusion barrier of only 0.79 eV, 1.67 eV lower than that of the neutral vacancy, demonstrating that stabilizing these charged vacancies may enable faster oxidation and reduction kinetics in hercynite. We show that uncompensated Fe antisite defects, which are present in Fe-rich hercy
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