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To capture the relevant local minima, we retain all candidate structures produced in any of the USPEX generations that lie within 0.5eV/(unit cell) of the final lowest energy structure. We group together similar structure using the criterion that their symmetry groups are identical and their computed energies are less than 3meV apart. The energies of this set of structures are then examined as a function of U, which we plot in Fig. 2. We do not structurally relax the structures.  We find that the inclusion of even a very small U-J \verb{~} 1eV \verb#U-J ~ 1eV#  causes a clear separation of a single structure from the remaining minima, which we term the "ground state". The energy gap between the next-best structure and the ground state widens significantly as U-J increases. This ground state, as it turns out, is indeed the experimentally observed structure. 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 ~700 \verb#~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) What causes the relative shift in energies as function of U? Roughly, the correction depends on the occupation of the 3d orbitals to which U is applied, namely the energy difference between two states with occupations n1 and n2 is roughly ∆E \verb#∆E  ~ U(n1-1/2)(n2-n1). U(n1-1/2)(n2-n1)#.  [Gabi, Ran, this is just my hypothesis. Ran, could you check this from the data?] We can classify the candidate structures by the evolution of their energies as a function of U into roughly three groups. The largest group has a slope of roughly ∆E \verb#∆E  ~ 0.3U. 0.3U#.  A second subset has energies that a relatively constant (∆E \verb#(∆E  ~ const). const)#.  The third group, which appeared to have the lowest energies in the U = 0 run, rapidly increases in energy with ∆E ~ 0.7U. We can rationalize this behavior by [need to look at the data here — maybe it has to do with the local ligand environment of the Co atom, and maybe we won’t be able to rationalize it.] There are several open questions. What is the effect of U on the energy landscape. Does U simply shift the local minima relative to one another, or does it create and destroy minima? Additionally, when is U necessary for correct reordering of the candidate energies? Perhaps U is only necessary for compound containing correlated atoms, or magnetic materials. Larger scale studies on multiple keystone compositions is necessary.