In Figure , we show an example of a structure which is produced by AXS based on an XRD pattern from the ground state structure as determined from DFT. For this Zr 4 O 8 (P 2 1 /c), the AXS algorithm calculates a total of 20 possible Wyckoff site configurations and takes 14.13 seconds to produce a total of 434 structures in spanning these configurations at a density of H = 2 Å-1 . XRD patterns for these structures are then calculated and compared to the experimental pattern according to (1), which takes 10.62 seconds. The lowest R-value structure proposed by AXS is then relaxed in DFT and is shown to nearly identical to that of the actual structure, taking 7458.25 seconds.