Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Fe4Co4Mn2B2 (requested SG: P6 #168, calculated SG: P6mm #183, optimized: 32 steps, cell relaxed (isotropic))
Phase diagram of Mn2Fe2Co2B; e_above_hull: 0.565834 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.89 THz
Fe2Co2Mn2B1 (requested SG: P6 #168, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -7.55 THz
Phase diagram of Mn2Fe2Co2B; e_above_hull: 0.235007 eV/atom; predicted_stable: False
Fe4Co4Mn4B2 (requested SG: P63/mmc #194, calculated SG: Cmcm #63, optimized: 400 steps, cell relaxed (isotropic))
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.44 THz
Phase diagram of Fe3Co3B2; e_above_hull: 0.766844 eV/atom; predicted_stable: False
Fe3Co3B2 (requested SG: P6 #168, calculated SG: P6mm #183, optimized: 29 steps, cell relaxed (isotropic))
Phase diagram of Fe6Co3NiB4; e_above_hull: 0.478483 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.38 THz
Fe6Co3Ni1B4 (requested SG: P4 #75, calculated SG: Pm #6, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of Fe3Co2B; e_above_hull: 0.341117 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.01 THz
Fe3Co2B (requested SG: P4 #75, calculated SG: P4mm #99, optimized: 30 steps, cell relaxed (isotropic))
Phase diagram of Fe3Co2B; e_above_hull: 0.151110 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.74 THz
Fe6Co4B2 (requested SG: P63/mmc #194, calculated SG: P1 #1, optimized: 386 steps, cell relaxed (isotropic))
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.53 THz