Crystal structure generated by GEPA optimization (iteration 30)
Crystal structure generated by GEPA optimization (iteration 31)
Crystal structure generated by GEPA optimization (iteration 29)
Phase diagram of Fe(Si4Ge)3; eabovehull: 4.197092 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -14.4058 eV; energy change = 42.9015 eV; symmetry: P1 → P1
Phase diagram of TiMnVCrFe; eabovehull: 0.223706 eV/atom; predicted_stable: False
Phase diagram of TiFe8Co2B; eabovehull: 0.184892 eV/atom; predicted_stable: False
Phase diagram of TiFe2Si; eabovehull: 0.000014 eV/atom; predicted_stable: True
Phase diagram of TiFe8Co2B; eabovehull: 0.189939 eV/atom; predicted_stable: False
Phase diagram of TiMnVCrFe; eabovehull: 1.344671 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -96.5202 eV; energy change = -33.4850 eV; symmetry: Pmm2 → Pmm2
Phase diagram of TiFe2Si; eabovehull: 0.000000 eV/atom; predicted_stable: True
Crystal structure generated by GEPA optimization (iteration 28)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -96.4602 eV; energy change = -33.5431 eV; symmetry: P1 → Pm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -88.8815 eV; energy change = -26.7600 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -132.0421 eV; energy change = -0.0654 eV; symmetry: Fm-3m → Fm-3m
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -71.6493 eV; energy change = -9.5279 eV; symmetry: P1 → P1
Crystal structure generated by GEPA optimization (iteration 27)
Crystal structure generated by GEPA optimization (iteration 26)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -132.0421 eV; energy change = -0.0653 eV; symmetry: Fm-3m → Fm-3m