Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -76.7989 eV; energy change = -31.0977 eV; symmetry: P4/mmm → P4/mmm
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -76.7989 eV; energy change = -31.0977 eV; symmetry: P4/mmm → P4/mmm
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.