Crystal structure generated by GEPA optimization (iteration 2)
Phase diagram of Mn8Al8C; eabovehull: 0.213000 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -112.9999 eV; energy change = -127.2521 eV; symmetry: P4/mmm → Cm
Crystal structure generated by GEPA optimization (iteration 1)
Phase diagram of Fe4CoB2P; eabovehull: 0.282950 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -243.0077 eV; energy change = -47.8533 eV; symmetry: I4/mcm → P1
Crystal structure generated by GEPA optimization (iteration 1)
Phase diagram of Mn8Al8C; eabovehull: 0.267273 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -112.0774 eV; energy change = -119.1224 eV; symmetry: P4/mmm → P1
Crystal structure generated by GEPA optimization (iteration 1)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -25.0288 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.03 THz
Phase diagram of FeCoNiPt; eabovehull: 0.725386 eV/atom; predicted_stable: False
FeCoNiPt (auto-selected SG: P422 #89, calculated SG: P4/mmm #123, optimized: 9 steps, cell relaxed (isotropic))
Phase diagram of Al3FeSi; eabovehull: 1.279308 eV/atom; predicted_stable: False
Phase diagram of Al3FeSi; eabovehull: 1.279327 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -20.2170 eV; energy change = -4.0948 eV; symmetry: Pm-3m → Pm-3m
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -20.2169 eV; energy change = -4.0946 eV; symmetry: Pm-3m → Pm-3m
Crystal structure generated by GEPA optimization (iteration 9)
Crystal structure generated by GEPA optimization (iteration 8)