2mo

TiO2.cif - relaxed

Name: TiO2.cif - relaxed
Creator: dhananjay
License: https://en.wikipedia.org/wiki/All_rights_reserved

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -107.6664 eV; energy change = -0.0401 eV; symmetry: I4_1/amd → I4_1/amd

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.cif file

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1 derivative asset

Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.58 THz
2mo

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