Crystal structure generated by GEPA optimization (iteration 25)
Crystal structure generated by GEPA optimization (iteration 24)
Crystal structure generated by GEPA optimization (iteration 23)
Crystal structure generated by GEPA optimization (iteration 22)
Phase diagram of Fe3CN; eabovehull: 0.959220 eV/atom; predicted_stable: False
Phase diagram of Fe3CN; eabovehull: 0.959448 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -38.4284 eV; energy change = -0.4371 eV; symmetry: Pm-3m → Pm-3m
Phase diagram of Fe3CN; eabovehull: 5.575475 eV/atom; predicted_stable: False
Phase diagram of MnFeBCN; eabovehull: 1.023507 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -38.4281 eV; energy change = -0.4366 eV; symmetry: Pm-3m → Pm-3m
Crystal structure generated by GEPA optimization (iteration 21)
Crystal structure generated by GEPA optimization (iteration 20)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -15.3479 eV; energy change = 0.6048 eV; symmetry: Pm-3m → Pm-3m
Phase diagram of Ti2Fe6Co3B; eabovehull: 5.429269 eV/atom; predicted_stable: False
Phase diagram of Ti2Fe6Co3B; eabovehull: 5.429190 eV/atom; predicted_stable: False
Phase diagram of MnFeBCN; eabovehull: 1.096667 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -32.6554 eV; energy change = 12.2142 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -471.5771 eV; energy change = -212.6642 eV; symmetry: P23 → P1
Crystal structure generated by GEPA optimization (iteration 19)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -32.6549 eV; energy change = 12.2147 eV; symmetry: P1 → P1