Phase diagram of Fe2CoNiB; eabovehull: 0.180093 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -292.9291 eV; energy change = -78.3108 eV; symmetry: P1 → P1
GPT-5 one shot cif produced given a GEPA curated prompt
Phase diagram of Fe8Co5Ni3B2; eabovehull: 0.155891 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -267.2701 eV; energy change = -87.6181 eV; symmetry: P1 → P1
GPT-5 one shot cif produced given a GEPA curated prompt
Phase diagram of NdFeB; eabovehull: 0.174063 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -81.4959 eV; energy change = -2.1267 eV; symmetry: P-1 → Cmcm
Phase diagram of NdFeB; eabovehull: 0.228182 eV/atom; predicted_stable: False
Phase diagram of VFe4SiN; eabovehull: 0.681299 eV/atom; predicted_stable: False
Fe12V3Si3N3 (requested SG: P4mm #99, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of MnFe5SiB; eabovehull: 0.300504 eV/atom; predicted_stable: False
Fe10Mn2Si2B2 (requested SG: P63/mmc #194, calculated SG: P1 #1, optimized: 182 steps, cell relaxed (isotropic))
Phase diagram of Fe3NiPN; eabovehull: 0.415829 eV/atom; predicted_stable: False
Fe9Ni3P3N3 (requested SG: P4mm #99, calculated SG: P1 #1, optimized: 198 steps, cell relaxed (isotropic))
Phase diagram of MnFe3SiB; eabovehull: 0.363378 eV/atom; predicted_stable: False
Fe9Mn3Si3B3 (requested space group: P4mm #99, optimized: 77 steps, cell relaxed (isotropic))
Phase diagram of Fe3NiBN; eabovehull: 0.473318 eV/atom; predicted_stable: False
Fe9Ni3B3N3 (requested SG: P-62m #189, calculated SG: P1 #1, optimized: 211 steps, cell relaxed (isotropic))