Secondly, in this particular example of -LPS, there are only two crystallographically inequivalent Li sites, a tetrahedral LiS 4 site and an octahedral LiS 6 site, which posses almost identical local EFGs. We can show this by looking at a distribution of the DFT calculated ! Q values of all the crystalline -LPS structures included in the training set for our ML-EFG model, shown in the left panel of Figure . The distributions are fairly narrow and the average !Q for LiS 4 is 10.8 kHz, and for LiS 6 !Q is 13.8 kHz, a difference of less than 4 kHz. A close look at the first 250 ns of the -LPS hACF ! Q i suggests that there is a small initial decay due to the inverse jump rate between LiS 4 and LiS 6 sites, which is undetectable due to both the signal-to-noise ratio of the hACF ! Q i as a result of the overlap in ! Q between the sites, as well as the low number of Li sites (144 total) in the -LPS unit cell. This could likely be resolved in the model with a larger sampling of trajectories, but is not relevant for the observable quantities in the SAE experiment, where one would observe the residual, partially averaged coupling, shown in green.