Phase diagram of Fe12Co4Ni3B; eabovehull: 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
Fe3Mn2SiB2 (requested SG: P-4m2 #115, calculated SG: Pm #6, optimized: 382 steps, cell relaxed (isotropic))
Fe60Co20Ni15B5 (requested SG: Pm #6, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of MnAlC; eabovehull: 0.303308 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.19 THz
MnAlC (requested SG: P4/mmm #123, calculated SG: P4mm #99, optimized: 59 steps, cell relaxed (isotropic))
Phase diagram of Fe12Co4Ni3B; eabovehull: 0.185819 eV/atom; predicted_stable: False
Fe60Co20Ni15B5 (requested SG: P4mm #99, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of CrFe4SiB2; eabovehull: 0.900526 eV/atom; predicted_stable: False
Fe4CrSiB2 (requested space group: P-4m2 #115, optimized: 54 steps, cell relaxed (isotropic))
Phase diagram of MnFe4SiB2; eabovehull: 0.266578 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.97 THz
Phase diagram of Mn29Fe70Co; eabovehull: 0.156697 eV/atom; predicted_stable: False
Fe4MnSiB2 (requested SG: P-4m2 #115, calculated SG: Pm #6, optimized: 227 steps, cell relaxed (isotropic))
Fe70Mn29Co1 (requested SG: P6mm #183, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of CrFe4SiB2; eabovehull: 0.307190 eV/atom; predicted_stable: False
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Fe4CrSiB2 (requested SG: P-4m2 #115, calculated SG: Amm2 #38, optimized: 206 steps, cell relaxed (isotropic))
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