To validate our GA-predicted structures against our experimental 19 F NMR MAS data, we performed DFT calculations on each of the four GA-predicted structures to calculate magnetic shielding tensors for each fluo- ride anion. Obtaining a simulated 19 F NMR spectrum from DFT calculations requires converting from calculated isotropic and anisotropic shielding values, σ iso and σ csa , to predicted isotropic and anisotropic chemical shift values, δ iso and δ csa , respectively.