@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Phase diagram of Fe14Bi4S; e_above_hull: 0.649003 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -126.4532 eV; energy change = -130.5614 eV; symmetry: P-43m → R3

Phase diagram of Fe14Bi4S; e_above_hull: 1.478221 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -110.6982 eV; energy change = 0.2880 eV; symmetry: Pm-3m → P4mm

Phase diagram of Fe14Bi4S; e_above_hull: 1.494607 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -110.3871 eV; energy change = -2.3680 eV; symmetry: Pm-3m → Pm-3m

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -92.0339 eV; energy change = -1.7104 eV; symmetry: Cm → Cm

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -136.3847 eV; energy change = -4.2742 eV; symmetry: Amm2 → Pm

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.4401 eV; energy change = -24.6086 eV; symmetry: P6_3/mmc → P1

4 unique crystal structures for composition Fe14Bi2S

4 unique crystal structures for composition Fe12Bi2S

Fe14Bi2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)

Phase diagram of Fe5BiS; e_above_hull: 0.634744 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -139.1286 eV; energy change = -3.9090 eV; symmetry: Amm2 → P1

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -93.5741 eV; energy change = -1.6122 eV; symmetry: Cm → Cm