Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -69.5190 eV; energy change = -10.2340 eV; symmetry: P6_3/mmc → Cm
Crystal structure generated by TreeQuest optimization (file 20)
Phase diagram of FeSiNiB2; eabovehull: 0.303071 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -66.6242 eV; energy change = -11.8118 eV; symmetry: I4/mcm → P1
Crystal structure generated by TreeQuest optimization (file 19)
Phase diagram of FeCoSiB2; eabovehull: 0.323776 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -69.5165 eV; energy change = -10.8574 eV; symmetry: I4/mcm → P1
Crystal structure generated by TreeQuest optimization (file 18)
Phase diagram of FeCoSiB2; eabovehull: 0.301552 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -69.7385 eV; energy change = -11.0792 eV; symmetry: I4/mcm → P1
Crystal structure generated by TreeQuest optimization (file 17)
Phase diagram of FeCoSiB2; eabovehull: 0.244550 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -70.3097 eV; energy change = -11.6507 eV; symmetry: I4/mcm → Cc
Crystal structure generated by TreeQuest optimization (file 16)
Phase diagram of FeNiB2C; eabovehull: 0.512994 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -71.0432 eV; energy change = -15.7685 eV; symmetry: I4/mcm → P1
Crystal structure generated by TreeQuest optimization (file 15)
Phase diagram of Fe3NiB; eabovehull: 0.715986 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -70.6332 eV; energy change = -0.8867 eV; symmetry: P63/mmc → P63/mmc
Crystal structure generated by TreeQuest optimization (file 14)