@mmoderwell

Fe4BiNiS (requested SG: P6mm #183, calculated SG: P1 #1, optimized: 15 steps)

Fe4BiNiS (space group: P6mm #183)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -35.3805 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

Fe4BiS (requested SG: P4/mmm #123, calculated SG: Pmm2 #25, optimized: 6 steps)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -866.6165 eV; energy change = -10.1969 eV; symmetry: P1 → P1

Interstitially doped with B at ~2.0%; supercell [3, 3, 3]; dopant atoms = 2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -249.8905 eV; energy change = -3.2792 eV; symmetry: Pm → Amm2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -359.2896 eV; energy change = -2.6383 eV; symmetry: Pm → Pm

Interstitially doped with B at ~2.0%; supercell [2, 2, 2]; dopant atoms = 1

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -237.9734 eV; energy change = -9.2149 eV; symmetry: P1 → Pm

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

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -249.8914 eV; energy change = -3.2800 eV; symmetry: Pm → Amm2

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

Phase diagram of FeCo; e_above_hull: 0.059734 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -124.3761 eV; energy change = -0.0025 eV; symmetry: Cmm2 → Cmm2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -168.7139 eV; energy change = -0.0242 eV; symmetry: C2/m → C2/m

8 generated crystal structures with magnetic density 0.12