Materials id 553303 / CsCu3O2 / dtg.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P-3m1 (164) / -P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-553303.tar.lzma <./mp-553303.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-553303/ <https://www.materialsproject.org/materials/mp-553303/>`_

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

.. image:: mp-553303-dos.png

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

.. image:: mp-553303-tprops.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-553303-gruneisen.png

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

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

::

   lattice:
   - [     5.0389973000000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.5194986500000001,     4.3638996700000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.4052229100000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7925035700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2074964300000000 ]
     mass: 15.999400
   - symbol: Cu # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 4
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 5
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 63.546000
   - symbol: Cs # 6
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 132.905452
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6

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

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

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

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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