Crystal structure generated by TreeQuest optimization (file 6)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 565.6602 eV; energy change = -139.1914 eV; symmetry: I4/mmm → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -183.6934 eV; energy change = -888.5450 eV; symmetry: I4/mmm → P1