@mmoderwell
Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Fe70Ni20Mn10 (requested SG: Pm #6, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Fe70Ni20Mn10 (requested SG: Pma2 #28, 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 = -1.44 THz
Ni70Mn20Cu10 (requested SG: Cmmm #65, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Ni70Mn20Cu10 (requested SG: P-42c #112, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Ni50Mn30Cu20 (requested SG: P4/mbm #127, calculated SG: Pm #6, optimized: 400 steps, cell relaxed (isotropic))
Fe70Ni20Mn10 (requested SG: C2 #5, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Fe70Ni20Mn10 (requested SG: Pccm #49, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Fe70Ni20Mn10 (requested space group: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Fe70Ni20Mn10 (requested SG: Pm-3m #221, calculated SG: P1 #1, optimized: 393 steps, cell relaxed (isotropic))
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -77.9096 eV; energy change = -6.9053 eV; symmetry: P6/mmm → P1
Fe8Bi2B (space group: P6/mmm #191, crystal system: hexagonal, point group: 6/mmm)
Phase diagram of Fe5BiB; e_above_hull: 0.437174 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.74 THz
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -50.6538 eV; energy change = -0.8670 eV; symmetry: P4/mmm → P4/mmm
Fe5BiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -51.7544 eV; energy change = -0.6600 eV; symmetry: P4/mmm → P4/mmm
Fe4CoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of Fe6BiS; e_above_hull: 0.473180 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.15 THz