Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -101.2530 eV; energy change = -0.1154 eV; symmetry: P4mm → Pm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -101.1385 eV; energy change = -98.3118 eV; symmetry: P4mm → P4mm