Materials id 20205 / Yb2Cu2O5 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-20205-20180417.tar.lzma <./mp-20205-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-20205/ <https://www.materialsproject.org/materials/mp-20205/>`_

Phonon band structure
----------------------

.. image:: mp-20205-band.png

Phonon DOS
-----------

.. image:: mp-20205-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-20205-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [    10.0454105899999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.3577076699999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.3989136099999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9391057500000000,  0.3813188800000000,  0.9809051800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0608942500000000,  0.6186811200000000,  0.4809051800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4391057500000000,  0.1186811200000000,  0.9809051800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5608942500000000,  0.8813188800000000,  0.4809051800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.9143411100000000,  0.6294362700000000,  0.7512368300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.0856588900000000,  0.3705637300000000,  0.2512368300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4143411100000000,  0.8705637300000000,  0.7512368300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5856588900000000,  0.1294362700000000,  0.2512368300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6235586700000000,  0.2070566400000000,  0.6668092200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3764413300000000,  0.7929433600000000,  0.1668092200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1235586700000000,  0.2929433600000000,  0.6668092200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8764413300000000,  0.7070566400000000,  0.1668092200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8394770900000000,  0.8882930000000000,  0.5757611800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1605229100000000,  0.1117070000000000,  0.0757611800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3394770900000000,  0.6117070000000000,  0.5757611800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6605229100000000,  0.3882930000000000,  0.0757611800000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8097697400000000,  0.3665085100000000,  0.3453319600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1902302600000000,  0.6334914900000000,  0.8453319600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3097697400000000,  0.1334914900000000,  0.3453319600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6902302600000000,  0.8665085100000000,  0.8453319600000000 ]
     mass: 15.999400
   - symbol: Cu # 21
     coordinates: [  0.7626235700000000,  0.8979337700000000,  0.7128596800000000 ]
     mass: 63.546000
   - symbol: Cu # 22
     coordinates: [  0.2373764300000000,  0.1020662300000000,  0.2128596800000000 ]
     mass: 63.546000
   - symbol: Cu # 23
     coordinates: [  0.2626235700000000,  0.6020662300000000,  0.7128596800000000 ]
     mass: 63.546000
   - symbol: Cu # 24
     coordinates: [  0.7373764300000000,  0.3979337700000000,  0.2128596800000000 ]
     mass: 63.546000
   - symbol: Cu # 25
     coordinates: [  0.4888673300000000,  0.8924179000000000,  0.6151331700000000 ]
     mass: 63.546000
   - symbol: Cu # 26
     coordinates: [  0.5111326700000000,  0.1075821000000000,  0.1151331700000000 ]
     mass: 63.546000
   - symbol: Cu # 27
     coordinates: [  0.9888673300000000,  0.6075821000000000,  0.6151331700000000 ]
     mass: 63.546000
   - symbol: Cu # 28
     coordinates: [  0.0111326700000000,  0.3924179000000000,  0.1151331700000000 ]
     mass: 63.546000
   - symbol: Yb # 29
     coordinates: [  0.5407434600000000,  0.3648500200000000,  0.8352526800000000 ]
     mass: 173.040000
   - symbol: Yb # 30
     coordinates: [  0.4592565400000000,  0.6351499800000000,  0.3352526800000000 ]
     mass: 173.040000
   - symbol: Yb # 31
     coordinates: [  0.0407434600000000,  0.1351499800000000,  0.8352526800000000 ]
     mass: 173.040000
   - symbol: Yb # 32
     coordinates: [  0.9592565400000000,  0.8648500200000000,  0.3352526800000000 ]
     mass: 173.040000
   - symbol: Yb # 33
     coordinates: [  0.7098885300000000,  0.3756016800000000,  0.5021100800000000 ]
     mass: 173.040000
   - symbol: Yb # 34
     coordinates: [  0.2901114700000000,  0.6243983200000000,  0.0021100800000000 ]
     mass: 173.040000
   - symbol: Yb # 35
     coordinates: [  0.2098885300000000,  0.1243983200000000,  0.5021100800000000 ]
     mass: 173.040000
   - symbol: Yb # 36
     coordinates: [  0.7901114700000000,  0.8756016800000000,  0.0021100800000000 ]
     mass: 173.040000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath

..

The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license