Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -80.5882 eV; energy change = -0.3060 eV; symmetry: R3c → R3c
Phase diagram of TiFeO3 with Orb v3 conservative inf MPA; eabovehull: 0.112596 eV/atom; predicted_stable: False
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.