Interstitially doped with B at ~2.0%; supercell [3, 3, 3]; dopant atoms = 2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -31.6444 eV; energy change = -0.0024 eV; symmetry: Pmm2 → Pmm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -866.6165 eV; energy change = -10.1969 eV; symmetry: P1 → P1