Fe5PB2 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 216 steps, cell relaxed (isotropic))
Phase diagram of MnAlC; eabovehull: 0.433757 eV/atom; predicted_stable: False
MnAlC (requested space group: P4/mmm #123, optimized: 16 steps, cell relaxed (isotropic))
Phase diagram of FeNiB; eabovehull: 0.758036 eV/atom; predicted_stable: False
FeNiB (requested SG: P312 #149, calculated SG: P-6m2 #187, optimized: 9 steps, cell relaxed (isotropic))
Phase diagram of MnFe4B2P; eabovehull: 0.199189 eV/atom; predicted_stable: False
Fe4MnPB2 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 384 steps, cell relaxed (isotropic))
Phase diagram of Fe5SiB2; eabovehull: 0.612913 eV/atom; predicted_stable: False
Fe5SiB2 (requested SG: P321 #150, calculated SG: P-62m #189, optimized: 51 steps, cell relaxed (isotropic))
Phase diagram of Fe5SiB2; eabovehull: 2.071460 eV/atom; predicted_stable: False
Fe5SiB2 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of Fe5SiB2; eabovehull: 0.335653 eV/atom; predicted_stable: False
Fe5SiB2 (requested SG: P321 #150, calculated SG: C2 #5, optimized: 126 steps, cell relaxed (isotropic))
Phase diagram of Fe5SiB2; eabovehull: 0.420182 eV/atom; predicted_stable: False
Fe5SiB2 (requested SG: P321 #150, calculated SG: Amm2 #38, optimized: 208 steps, cell relaxed (isotropic))
Phase diagram of Fe5SiB2; eabovehull: 0.615720 eV/atom; predicted_stable: False
Fe5SiB2 (requested SG: P321 #150, calculated SG: P3m1 #156, optimized: 99 steps, cell relaxed (isotropic))
Fe16N2Mn4 (requested SG: P321 #150, calculated SG: P1 #1, optimized: 211 steps, cell relaxed (isotropic))
Phase diagram of FeNiB; eabovehull: 0.435005 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -80.1111 eV; energy change = -22.0417 eV; symmetry: Pnma → P1