@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz

Fe12Co4N2 (requested SG: P42212 #94, calculated SG: P1 #1, optimized: 377 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.10 THz

Phase diagram of Fe6Co2N; e_above_hull: 0.305362 eV/atom; predicted_stable: False

Fe12Co4N2 (requested space group: Pc #7, optimized: 144 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.06 THz

Phase diagram of Fe6Co2N; e_above_hull: 0.082788 eV/atom; predicted_stable: False

Fe12Co4N2 (requested SG: Cmmm #65, calculated SG: C2/m #12, optimized: 395 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.69 THz

Phase diagram of Fe6Co2N; e_above_hull: 0.096780 eV/atom; predicted_stable: False

Fe12Co4N2 (requested SG: P4/mbm #127, calculated SG: P4/mmm #123, optimized: 56 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz

Phase diagram of Fe6Co2N; e_above_hull: 0.093846 eV/atom; predicted_stable: False

Fe12Co4N2 (requested SG: P63mc #186, calculated SG: Cmcm #63, optimized: 134 steps, cell relaxed (isotropic))

Supercell 3x3x3 of Fe6Co2N (Space group: Cm, 108 symmetry operations)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.56 THz

Phase diagram of Fe6Co2N; e_above_hull: 0.101916 eV/atom; predicted_stable: False

Fe12Co4N2 (requested SG: P-42c #112, calculated SG: Cm #8, optimized: 112 steps, cell relaxed (isotropic))

Fe12Co4N2 (requested SG: P42/nnm #134, calculated SG: P2_1 #4, optimized: 158 steps, cell relaxed (isotropic))

Fe12Co4N2 (requested SG: Pmna #53, calculated SG: Cm #8, optimized: 341 steps, cell relaxed (isotropic))