MgAl2O4 normal spinel (Fd-3m, a=8.083 Å), 56 atoms, properly built with ASE crystal builder. Classic stable spinel used as control for Orb v3 symmetry preservation test. Min distance 1.92 Å.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -398.0946 eV; energy change = -0.4477 eV; symmetry: Fd-3m → Fd-3m
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.