Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9063 eV; energy change = -5.3118 eV; symmetry: P6_3/mcm → C2/m
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9063 eV; energy change = -5.3118 eV; symmetry: P6_3/mcm → C2/m