Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -185.1457 eV; energy change = -1.4536 eV; symmetry: P1 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -183.6934 eV; energy change = -888.5450 eV; symmetry: I4/mmm → P1