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A supercell of 48,000 atoms obtained from canonical lattice Monte Carlo simulated annealing of Mn 0.8 O 2 . Lattice OMn X 5 or OX 6 sites, where X is a cation vacancy, represent O 2 molecules (Supplementary Note 1 ).
#3D Plot#Chemical Structure#Supercell#Atoms#Lattice Monte Carlo#Simulated Annealing#Cation Vacancy#O2 Molecules
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