FeN (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
4 unique crystal structures for composition Cu6Sn3Se8
Relaxed with Orb v3; 0.0 eV/Å threshold; final energy = -308.6371 eV; energy change = -0.0525 eV; symmetry: P1 → P1
Relaxed with Orb v3; 0.001 eV/Å threshold; final energy = -308.6371 eV; energy change = -0.0524 eV; symmetry: P1 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -308.5846 eV; energy change = 0.0000 eV; symmetry: P1 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -308.5846 eV; energy change = -7.7361 eV; symmetry: P1 → P1
FeN (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -91.9866 eV; energy change = -3.2438 eV; symmetry: P321 → P1
Phase diagram of TiO2; eabovehull: 2.410386 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -39.3731 eV; energy change = 0.0000 eV; symmetry: C2/m → C2/m
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of Fe12BiS; eabovehull: 1.045589 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -97.7807 eV; energy change = -6.6532 eV; symmetry: Pm-3 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -95.6217 eV; energy change = -79.2177 eV; symmetry: Pm-3m → P1