Supercell 3x3x3 of SiO2 (Space group: P3_121, 162 symmetry operations)

mp-7000

Phonon dispersion (supercell [2, 2, 2]); freq range [0.2452, 9.5793] THz

Phase diagram of Fe4O9; eabovehull: 0.298755 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -929.5251 eV; energy change = -303.4539 eV; symmetry: P1 → P1

mp-1883

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.28 THz

mp-1367

mp-691

mp-19717

mp-34202

Predicted CIF from PXRD generated with deCIFer

Predicted CIF from PXRD generated with deCIFer

Phase diagram of Fe7Co5; eabovehull: 0.173304 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -373.0887 eV; energy change = -315.4470 eV; symmetry: P1 → P1

Phase diagram of FeO5; eabovehull: 0.282951 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -546.9131 eV; energy change = -156.9355 eV; symmetry: P1 → P1