Interstitially doped with Li at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.8719 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -237.9734 eV; energy change = -9.2149 eV; symmetry: P1 → Pm