@mmoderwell

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)

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; eabovehull: 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