Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz
Fe7Co5N1 (requested SG: P312 #149, calculated SG: Cm #8, optimized: 182 steps, cell relaxed (isotropic))
Phase diagram of MnFe6Co2N; e_above_hull: 0.300240 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.06 THz
Fe6Co2Mn1N1 (requested SG: P4mm #99, calculated SG: Amm2 #38, optimized: 128 steps, cell relaxed (isotropic))
Phase diagram of Mn2Fe9Co4N; e_above_hull: 0.139373 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz
Fe9Co4Mn2N1 (requested SG: P-42m #111, calculated SG: P1 #1, optimized: 330 steps, cell relaxed (isotropic))
Phase diagram of Mn3Fe11Co4N; e_above_hull: 0.155435 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Fe11Co4Mn3N1 (requested SG: P-42m #111, calculated SG: P1 #1, optimized: 158 steps, cell relaxed (isotropic))
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz
Phase diagram of Mn2Fe12Co5N; e_above_hull: 0.115978 eV/atom; predicted_stable: False
Fe12Co5Mn2N1 (requested SG: P-42m #111, calculated SG: P1 #1, optimized: 343 steps, cell relaxed (isotropic))
Phase diagram of Mn2Fe8Co3N; e_above_hull: 0.123373 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.06 THz
Fe8Co3Mn2N1 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 395 steps, cell relaxed (isotropic))
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.04 THz
Phase diagram of MnFe4Co4N; e_above_hull: 0.505384 eV/atom; predicted_stable: False
Fe4Co4Mn1N1 (requested space group: P4mm #99, optimized: 51 steps, cell relaxed (isotropic))