Fe5BiB (P4/mmm) 1 - relaxed - phonon dispersion
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.74 THz
- Fe5BiB (P4/mmm) 1 - relaxed.cif file- Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -50.6538 eV; energy change = -0.8670 eV; symmetry: P4/mmm → P4/mmm 2mo
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