Phase diagram of MgNiF6 with Orb v3 conservative inf MPA; e_above_hull: 0.012108 eV/atom; predicted_stable: True
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -32.5529 eV; energy change = -0.3333 eV; symmetry: R-3 → R-3