Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -90.7339 eV; energy change = -0.5449 eV; symmetry: R-3m → C2/m
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -90.7339 eV; energy change = -0.5449 eV; symmetry: R-3m → C2/m
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.