The parameters of the simulations were based on those used for a similar system in Ref. In particular, the exchange correlation energy was calculated using the PBE approximation, 51 while dispersion interactions were handled at the DFT-D3 level. In all the simulations, periodic boundary conditions were applied with a cutoff value of 600 Ry and relative cutoff of 40 Ry, as used in Refs. where FWHM is the full width at half maximum of the first peak in the partial PDF obtained from a Gaussian fit and d0 is the location of the first peak. Here, d0 was determined as 2 Å for Co-O.