Phase diagram of Fe6BiS; eabovehull: 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
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -55.8778 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Fe6BiS (auto-selected SG: P222 #16, calculated SG: Pmmm #47, optimized: 54 steps, cell relaxed (isotropic))
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.58 THz
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -107.6664 eV; energy change = -0.0401 eV; symmetry: I41/amd → I41/amd
8 generated crystal structures with magnetic density 0.13, HHI score 0.1
Phase diagram of MnFe2BiN; eabovehull: 0.329925 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.68 THz
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -89.2616 eV; energy change = -2.9985 eV; symmetry: Imm2 → Cm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -186.6587 eV; energy change = -0.5303 eV; symmetry: Cm → Cm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -37.1929 eV; energy change = -0.0931 eV; symmetry: P4/mmm → P4/mmm
Phase diagram of FeNiB; eabovehull: 0.435005 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -80.1111 eV; energy change = -22.0417 eV; symmetry: Pnma → P1
Crystal structure generated by TreeQuest optimization (file 27)
Phase diagram of FeCoSiB2; eabovehull: 0.395325 eV/atom; predicted_stable: False