Extended Data Table 3 The change in energy of the optimal solution of the periodic lattice atom allocation problem for Y2O3 with g = 16 and \({\boldsymbol{Ia}}\bar{{\bf{3}}}\) (206) space group symmetry constraint under varying unit cell size

From: Optimality guarantees for crystal structure prediction

  1. All optimal configurations minimise into the correct bixbyite structure with the energy −27.395 eV/atom. Note that the global optimal solution for the periodic lattice atom allocation problem for Y2O3 with the unit cell size -10% minimises into a structure with the energy −26.392 eV/atom, which is higher by 1.002 eV/atom than the correct structure, indicating that the optimal configuration has been changed.
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