Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -205.1813 eV; energy change = -0.0042 eV; symmetry: P4322 → P4322
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -205.1813 eV; energy change = -0.0042 eV; symmetry: P4322 → P4322
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.