Fe6BiS (Pmmm) - relaxed - phonon dispersion
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.15 THz
- Fe6BiS (Pmmm) - relaxed.cif file- Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -55.8778 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm 2mo
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