@mmoderwell

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

Supercell 2x2x2 of BaCaCu (Space group: P3m1, 48 symmetry operations)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -7.8531 eV; energy change = -0.0127 eV; symmetry: P3m1 → P3m1

BaCaCu (space group: P3m1 #156, crystal system: trigonal, point group: 3m)

Fe2Ni (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

FeNi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

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; e_above_hull: 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; e_above_hull: 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