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TiO2 - relaxed

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

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -26.3454 eV; energy change = -0.0003 eV; symmetry: P-3m1 → P-3m1

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.cif file

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1 input asset

TiO2
.cif file
(Space group: P-3m1 #164, Crystal system: trigonal, Point group: -3m)
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3 derivative assets

TiO2 - relaxed - phonon dispersion
Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
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TiO2 - relaxed - 2x2x2 supercell
.cif file
Supercell 2x2x2 of TiO2 (Space group: P-3m1, 96 symmetry operations)
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TiO2 phase diagram 1
.html file
Phase diagram of TiO2; e_above_hull: 0.190769 eV/atom; predicted_stable: False
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