where I c and I t are the intensities of calculated candidate peaks and target peaks, respectively, and I c peak values within 0.15 • 2θ of each I t peak are included in the sum. While we utilize indexed peak intensities in this work, the AXS framework also includes the capability to compare to point intensities in whole XRD patterns (with an example in the Supplementary Materials). Such objective functions have been widely used in the direct space structure solution field, sometimes with modifications to optimize particular systems. Finally, the structures with minimal R-values are optimized with DFT, where the R-value cutoff, or number of structures to be relaxed, is chosen by the user. The DFT geometry optimization is conducted with fixed cell parameters using the Vienna Ab Initio Simulation Package (VASP) with the PBE Generalized Gradient Approximation (GGA) + U for the exchange-correlation functional, and numerical parameters consistent with the Open Quantum Materials Database (OQMD). Here, DFT relaxation serves the critical role of a physics-based energy optimization of the atomic positions from the initial guesses which are assessed with the figure of merit in equation (1).