Phase diagram of Fe7P5; eabovehull: 0.232964 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -448.7482 eV; energy change = -2337.3537 eV; symmetry: P1 → P1
Crystal structure generated by TreeQuest optimization (file 1)
Phase diagram of Fe30Sn7GeSb2; eabovehull: 0.124639 eV/atom; predicted_stable: False
Fe30Sn7Sb2Ge1 (requested SG: P6/mmm #191, calculated SG: Pm #6, optimized: 277 steps, cell relaxed (isotropic))
Phase diagram of Fe20Si3B8P; eabovehull: 0.174866 eV/atom; predicted_stable: False
Fe20Si3P1B8 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 309 steps, cell relaxed (isotropic))
Phase diagram of Mn2Fe8SiB4P; eabovehull: 0.429065 eV/atom; predicted_stable: False
Phase diagram of Mn2Fe8SiB4P; eabovehull: 0.249770 eV/atom; predicted_stable: False
Fe8Mn2SiPB4 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 123 steps, cell relaxed (isotropic))
Phase diagram of Mn2Fe8SiB4P; eabovehull: 0.320310 eV/atom; predicted_stable: False
Fe8Mn2SiPB4 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 324 steps, cell relaxed (isotropic))
Fe8Mn2SiPB4 (requested space group: P4/mmm #123, optimized: 18 steps, cell relaxed (isotropic))
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -64.0308 eV; energy change = 0.0000 eV; symmetry: C2/m → C2/m
Phase diagram of MnFe4SiB2; eabovehull: 0.095762 eV/atom; predicted_stable: False
Phase diagram of MnFe4SiB2; eabovehull: 0.327677 eV/atom; predicted_stable: False
Fe4MnSiB2 (requested SG: P4/mmm #123, calculated SG: C2/m #12, optimized: 90 steps, cell relaxed (isotropic))
Fe4MnSiB2 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 203 steps, cell relaxed (isotropic))
Phase diagram of ZrFe10Si2N; eabovehull: 0.332351 eV/atom; predicted_stable: False