Fe10Bi2N2 (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -54.9939 eV; energy change = -583.2341 eV; symmetry: Pnma → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -33.4362 eV; energy change = -0.7170 eV; symmetry: P1 → Cm
4 unique crystal structures for composition Fe3BiS2
Fe2BiS3 (Space group: Pnma #62, Crystal system: orthorhombic, Point group: mmm)
(Space group: Pnma #62, Crystal system: orthorhombic, Point group: mmm)
Phase diagram of FeBiS; eabovehull: 0.458133 eV/atom; predicted_stable: False
FeBiS (Space group: P-6m2 #187, Crystal system: hexagonal, Point group: -6m2)
Phase diagram of FeBiS; eabovehull: 0.490172 eV/atom; predicted_stable: False
Phase diagram of MnBi; eabovehull: 0.434377 eV/atom; predicted_stable: False
mp-22878
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.8671 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Water molecule (gas phase) in xyz format. Unequilibrated.
Phase diagram of Li2CO3; eabovehull: 0.050900 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)