The first peak locations were determined by fitting the simulated partial PDFs with a skewed Gaussian and calculating the location of the maximum. The error estimate comes from the fitting procedure. To find the first peak locations for the neutron and X-ray measurements, we fitted our results with three skewed Gaussians summed together. The peak location was calculated by finding the maximum point on the component Gaussians. The experimental coordination numbers were calculated by integrating the component Gaussian and removing the weight factor as shown in Eq. ( ). We performed this same procedure on the neutron weighted NNMD g n (r) to gauge the accuracy of recovering the partial PDFs from the experimental measurements (see Figs. S10 † and S11 † ). We confirmed that the peak position was retrievable, and we used the comparison to estimate the uncertainty. Calculating the coordination number was only feasible with the Be-F peak because it had a clear minimum at zero and did not overlap with too many other partials. Integrating the fitted Gaussian to the NNMD g n (r) at 700 °C calculates the CN to be 3.82 as compared to 3.97 from directly integrating g αβ (r). Using these methods on the 510 °C simulations, we find the CN to be 4.07 compared to 4.00. Similar differences were found using the AIMD results. Using the discrepancies in these values, we estimate the uncertainty in the CN to be ±0.15. The X-ray coordination numbers were not feasible using this method because the weight factor w αβ depends on Q.