@mmoderwell

Phase diagram of Fe3Co2B; e_above_hull: 0.463708 eV/atom; predicted_stable: False

Fe6Co4B2 (requested space group: P4/mmm #123, optimized: 37 steps, cell relaxed (isotropic))

Phase diagram of Fe12Co4Ni3B; e_above_hull: 0.170904 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.93 THz

Fe60Co20Ni15B5 (requested SG: Pm #6, 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 = -1.19 THz

Phase diagram of Fe12Co4Ni3B; e_above_hull: 0.185819 eV/atom; predicted_stable: False

Fe60Co20Ni15B5 (requested SG: P4mm #99, 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 = -0.97 THz

Phase diagram of Mn29Fe70Co; e_above_hull: 0.156697 eV/atom; predicted_stable: False

Fe70Mn29Co1 (requested SG: P6mm #183, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Standalone, embeddable HTML with MatterViz Trajectory viewer

Energy vs. step; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1

ASE trajectory with 359 frames; Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -717.1657 eV; ΔE = -291.4014 eV; symmetry: Pban → P1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -145.9512 eV; ΔE = 0.0000 eV; symmetry: P4/mmm → P4/mmm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -716.1492 eV; energy change = -0.2003 eV; symmetry: P1 → P1

Phase diagram of Fe4(CoNi)3; e_above_hull: 0.153355 eV/atom; predicted_stable: False

Fe40Co30Ni30 (requested SG: Pban #50, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Phase diagram of Fe7Co2N; e_above_hull: 0.232735 eV/atom; predicted_stable: False