Crystal structure generated by GEPA optimization (iteration 14)
Phase diagram of MnFe5B; eabovehull: 0.193990 eV/atom; predicted_stable: False
Phase diagram of Mn2Fe5B; eabovehull: 0.225801 eV/atom; predicted_stable: False
Phase diagram of Mn2Fe5B; eabovehull: 0.225737 eV/atom; predicted_stable: False
Phase diagram of Mn2Fe5B; eabovehull: 0.225873 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -115.4688 eV; energy change = -37.8673 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -66.5489 eV; energy change = -22.6207 eV; symmetry: P1 → Pm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -66.5495 eV; energy change = -22.6214 eV; symmetry: P1 → Pm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -66.5480 eV; energy change = -22.6199 eV; symmetry: P1 → Pm
Crystal structure generated by GEPA optimization (iteration 13)
Crystal structure generated by GEPA optimization (iteration 13)
Phase diagram of MnFe4B; eabovehull: 0.117100 eV/atom; predicted_stable: False
Crystal structure generated by GEPA optimization (iteration 11)
Crystal structure generated by GEPA optimization (iteration 10)
Phase diagram of Fe4BN; eabovehull: 5.617227 eV/atom; predicted_stable: False
Phase diagram of Fe4BN; eabovehull: 5.617799 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -99.9123 eV; energy change = -36.7462 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -35.2039 eV; energy change = 13.0752 eV; symmetry: C2 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -35.1969 eV; energy change = 13.0822 eV; symmetry: C2 → P1
Crystal structure generated by GEPA optimization (iteration 9)