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Li3InI6_C2c - relaxed - phonon dispersion · Files on Ouro

9d

Li3InI6_C2c - relaxed - phonon dispersion

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Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.03 THz

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.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -26.2462 eV; energy change = -0.5830 eV; symmetry: P-31m → P-31m
10d

Calculate phonon dispersion and band structure