Fe5SiB2 (requested SG: P321 #150, calculated SG: C2 #5, optimized: 126 steps, cell relaxed (isotropic))

Phase diagram of Fe5SiB2; eabovehull: 0.420182 eV/atom; predicted_stable: False

Fe5SiB2 (requested SG: P321 #150, calculated SG: Amm2 #38, optimized: 208 steps, cell relaxed (isotropic))

Phase diagram of Fe5SiB2; eabovehull: 0.615720 eV/atom; predicted_stable: False

Fe5SiB2 (requested SG: P321 #150, calculated SG: P3m1 #156, optimized: 99 steps, cell relaxed (isotropic))

Fe16N2Mn4 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 211 steps, cell relaxed (isotropic))

Fe70Ni20Mn10 (requested SG: Pm-3m #221, calculated SG: P1 #1, optimized: 393 steps, cell relaxed (isotropic))

Phase diagram of Li2CO3; eabovehull: 0.050963 eV/atom; predicted_stable: False

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; eabovehull: 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)