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

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -62.7596 eV; energy change = -0.9029 eV; symmetry: Pmmm → Pmmm

Ba2Cu3FO5Sr (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -18.2703 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

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

8 generated crystal structures with magnetic density 0.13, HHI score 0.3

8 generated crystal structures with magnetic density 0.15, HHI score 0.1

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

Phase diagram of Fe7Co; eabovehull: 0.002261 eV/atom; predicted_stable: True

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -132.8010 eV; energy change = -0.0008 eV; symmetry: Cmmm → Cmmm

16 generated crystal structures with magnetic density 0.13

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

Phase diagram of FeCoB; eabovehull: 0.016309 eV/atom; predicted_stable: True

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -184.4195 eV; energy change = -0.0193 eV; symmetry: Fmmm → Fmmm

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -184.6088 eV; energy change = -0.0207 eV; symmetry: Amm2 → Amm2