Extended Data Table 2 The change in energy of the optimal solution of the periodic lattice atom allocation problem for MgAl2O4 with g = 8 and \({\boldsymbol{Fd}}\bar{{\bf{3}}}{\boldsymbol{m}}\,{\boldsymbol{(}}{\bf{227}}{\boldsymbol{)}}\) space group symmetry constraint under varying unit cell size

From: Optimality guarantees for crystal structure prediction

  1. All optimal configurations minimise into the correct spinel structure with the energy −28.944 eV/atom.
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