Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -19.5684 eV; energy change = -0.0120 eV; symmetry: R3m → R3m
Phase diagram of MnZnSe2 with Orb v3 conservative inf MPA; eabovehull: 0.000000 eV/atom; predicted_stable: True
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.