hcp Co, mp-54 Easy axis: c-axis MAE: ~60 μeV/atom
8 generated crystal structures for the chemical system Pt-O
Supercell 2x2x2 of FeBiN (Space group: R3m, 48 symmetry operations)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -19.8040 eV; energy change = -0.7144 eV; symmetry: Cm → R3m
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -19.8038 eV; energy change = -0.7142 eV; symmetry: Cm → R3m
Chemeleon generated FeBiN crystal (space group: Cm #8, crystal system: monoclinic, point group: m)
FeBiS (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.81 THz
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Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -57.6284 eV; energy change = -9.7181 eV; symmetry: P2/m → Pmm2
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Phase diagram of Fe4Co2N; eabovehull: 0.072125 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -112.7227 eV; energy change = -0.0173 eV; symmetry: P4mm → P4mm