Fe9Cr1B4P2 (requested SG: P-62m #189, calculated SG: P1 #1, optimized: 173 steps, cell relaxed (isotropic))
Fe9Cr1B4P2 (requested SG: P-62m #189, calculated SG: P1 #1, optimized: 104 steps, cell relaxed (isotropic))
Phase diagram of Fe17Mo3N14; eabovehull: 0.238593 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -289.8464 eV; energy change = -4.5282 eV; symmetry: P1 → P1
Phase diagram of Fe17Mo3N14; eabovehull: 0.231463 eV/atom; predicted_stable: False
Chemeleon generated Fe17Mo3N14 crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: orthorhombic) (missed expected composition: Fe16Mo2N16)
Phase diagram of MnFe9B4P; eabovehull: 0.486770 eV/atom; predicted_stable: False
Phase diagram of MnFe9B4P; eabovehull: 0.219570 eV/atom; predicted_stable: False
Fe9MnPB4 (requested SG: P4/mmm #123, calculated SG: P4/m #83, optimized: 81 steps, cell relaxed (isotropic))
Fe9MnPB4 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 297 steps, cell relaxed (isotropic))
Phase diagram of Fe10SiB4P; eabovehull: 0.228394 eV/atom; predicted_stable: False
Phase diagram of Fe10SiB4P; eabovehull: 0.305540 eV/atom; predicted_stable: False
Fe10SiPB4 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 193 steps, cell relaxed (isotropic))
Fe10SiPB4 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))
Phase diagram of Fe10SiB4P; eabovehull: 0.230644 eV/atom; predicted_stable: False
Fe10B4SiP (requested SG: P-62m #189, calculated SG: C2/m #12, optimized: 276 steps, cell relaxed (isotropic))
Phase diagram of Fe10B4P; eabovehull: 0.197258 eV/atom; predicted_stable: False
Fe10PB4 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 165 steps, cell relaxed (isotropic))
Phase diagram of MnFe9SiB4P; eabovehull: 0.595043 eV/atom; predicted_stable: False
Phase diagram of MnFe9SiB4P; eabovehull: 0.316089 eV/atom; predicted_stable: False