YBa2Cu3O7 - relaxed

Name: YBa2Cu3O7 - relaxed
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -79.7708 eV

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.cif file

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3 derivative assets

YBa2Cu3O7 - relaxed - phonon dispersion
Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
3mo
Ba2YCu3O7 phase diagram
.html file
Phase diagram of Ba2YCu3O7; e_above_hull: 0.024753 eV/atom; predicted_stable: False
4mo
YBa2Cu3O7 - relaxed - 2x2x2 supercell
.cif file
Supercell 2x2x2 of Ba2YCu3O7 (Space group: Pmmm, 64 symmetry operations)
4mo

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