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In order to not miss crucial seed structures which ultimately led to the experimental structure, we found that the randomly generated initial population of structures must be sufficiently large. An initial population of size 300 was sufficient with a single generation size of 60. In total $\sim 700$ metastable structures were produced in 8 generations. In addition, spin polarization is crucial for the local relaxations performed within each USPEX generation in order to find the experimental structure. When non-spin-polarized DFT was used, we could not find some of the lowest energy materials (including the observed structure)  To understand the behavior of the energies as a function of $U$, we first roughly grouped the structures by the behavior of the $E$ vs. $U-J$ curve, which we have indicated by colors in Fig.~\ref{fig:reordering}. The largest group has a slope of roughly $∆E \sim 0.3U$. A second subset has energies that a are  relatively constant $(∆E \sim const)$. The third group, which appeared to have the lowest energies in the U = 0 run, rapidly increases in energy with $∆E \sim 0.7U$. In order the rationalize this behavior, we begin by examining the structural motifs associated with each group. Shown in Fig.~\ref{fig:bacoso-structs} are representative structures for each group. The ligands of the Co atom are either oxygen or sulfur, and form either a dumbell, trigonal planar, square planar, tetrahedral, or square pyramidal cage. Additionally, the Co-Co distance greatly changes depending on the connectivity of the ligand cages.