@mmoderwell

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -536.0711 eV; energy change = -55.6215 eV; symmetry: P1 → Pm

Interstitially doped with S at ~5.0%; supercell [2, 2, 2]; dopant atoms = 3

Phase diagram of MnFe6Si; e_above_hull: 0.041436 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -66.2117 eV; energy change = -0.0018 eV; symmetry: P4/mmm → P4/mmm

MnFe6Si (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 = -867.4086 eV; energy change = -10.9891 eV; symmetry: P1 → P1

Crystal from description (space group: P4_2/mnm #136, crystal system: tetragonal, point group: 4/mmm)

Fe4BiNiS (auto-selected SG: P4/m #83, calculated SG: P4/mmm #123, optimized: 20 steps, cell relaxed (isotropic))

Fe4BiNiS (auto-selected SG: P3 #143, calculated SG: Cm #8, optimized: 263 steps, cell relaxed (isotropic))

Fe4BiNiS (auto-selected SG: Pmmm #47, calculated SG: Amm2 #38, optimized: 276 steps, cell relaxed (isotropic))

Fe4BiNiS (auto-selected SG: P-42m #111, calculated SG: Amm2 #38, optimized: 84 steps, cell relaxed (isotropic))

Fe4BiNiS (auto-selected space group: Pmm2 #25, optimized: 55 steps, cell relaxed (isotropic))

BaCaCuSrO (auto-selected SG: P3 #143, calculated SG: P3m1 #156, optimized: 57 steps, cell relaxed (isotropic))

BaCaCuSrO (auto-selected space group: P3m1 #156)

Crystal from description (space group: P1 #1, crystal system: triclinic, point group: 1)

Fe12Bi2S (auto-selected SG: P6/m #175, calculated SG: P1 #1, optimized: 200 steps, cell relaxed (isotropic))

Fe12Bi2S (auto-selected SG: P312 #149, calculated SG: P1 #1, optimized: 274 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz

Phase diagram of Fe14Bi2S; e_above_hull: 0.325059 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -125.4837 eV; energy change = -0.0003 eV; symmetry: P31m → P31m