Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -178.8864 eV; energy change = -138.8408 eV; symmetry: P321 → P1
Fe16N2Mn4 (space group: P321 #150)
Fe16N2Mn4 (space group: P321 #150)
Fe8Co2AlB2C (space group: P4/mmm #123)
Fe16N2Mn4 (space group: P321 #150)
Fe16N2Mn4 (space group: P321 #150)
Fe16N2Mn4 (space group: P321 #150)
Fe16N2Mn4 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 200 steps)
MnFe3 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 61 steps)
MnFe3 (requested SG: P23 #195, calculated SG: Pm-3m #221, optimized: 1 steps)
Fe4BiNiS (requested SG: P6mm #183, calculated SG: P1 #1, optimized: 15 steps)
Fe4BiNiS (space group: P6mm #183)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -35.3805 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Fe4BiS (requested SG: P4/mmm #123, calculated SG: Pmm2 #25, optimized: 6 steps)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -19.8076 eV; energy change = -0.1240 eV; symmetry: R3m → R3m
Crystal structure generated by TreeQuest optimization (file 6)
Phase diagram of MnFe2CoSi; eabovehull: 1.901100 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -28.1491 eV; energy change = -1.2859 eV; symmetry: P-1 → P1
Crystal structure generated by TreeQuest optimization (file 5)
Phase diagram of Mn2CoSn; eabovehull: 0.183223 eV/atom; predicted_stable: False