Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -97.9215 eV; energy change = -36.8458 eV; symmetry: P1 → P1
Crystal structure generated by GEPA optimization (iteration 32)
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)