Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -85.3750 eV; energy change = -0.0007 eV; symmetry: Cmmm → Cmmm

Phase diagram of Fe4H; eabovehull: 0.090332 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -36.6632 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

8 generated crystal structures with magnetic density 0.15

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.2329 eV; energy change = -0.0072 eV; symmetry: Cmmm → Cmmm

Phase diagram of BaCaCu; eabovehull: 0.153296 eV/atom; predicted_stable: False

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)