@mmoderwell

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

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -96.8643 eV; energy change = -0.3743 eV; symmetry: P6/mmm → Amm2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -109.4318 eV; energy change = -166.2588 eV; symmetry: P6mm → P1

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

Phase diagram of Fe14Bi4S; eabovehull: 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; eabovehull: 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; eabovehull: 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