Materials id 23980 / Cs3H(SeO4)2 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-23980-20180417.tar.lzma <./mp-23980-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23980/ <https://www.materialsproject.org/materials/mp-23980/>`_

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

.. image:: mp-23980-band.png

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

.. image:: mp-23980-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23980-tprops.png

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

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

::

   lattice:
   - [    10.9408197400000002,     0.0000000000000000,    -0.0987612500000000 ] # a
   - [     0.0000000000000000,     6.3033106999999999,     0.0000000000000000 ] # b
   - [    -3.2552241999999998,     0.0000000000000000,     7.8537446600000003 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: O  # 3
     coordinates: [  0.2876679200000000,  0.0000000000000000,  0.2586903300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7123320800000000,  0.0000000000000000,  0.7413096700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3949292600000000,  0.0000000000000000,  0.0188566100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6050707400000001,  0.0000000000000000,  0.9811433899999999 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5185977700000000,  0.2178452600000000,  0.3123571900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4814022300000000,  0.2178452600000000,  0.6876428100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4814022300000000,  0.7821547400000000,  0.6876428100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5185977700000000,  0.7821547400000000,  0.3123571900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7876679200000000,  0.5000000000000000,  0.2586903300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2123320800000000,  0.5000000000000000,  0.7413096700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8949292599999999,  0.5000000000000000,  0.0188566100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1050707400000000,  0.5000000000000000,  0.9811433899999999 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0185977700000000,  0.7178452600000000,  0.3123571900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9814022300000000,  0.7178452600000000,  0.6876428100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9814022300000000,  0.2821547400000000,  0.6876428100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0185977700000000,  0.2821547400000000,  0.3123571900000000 ]
     mass: 15.999400
   - symbol: Se # 19
     coordinates: [  0.4304563300000000,  0.0000000000000000,  0.2355091500000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.5695436699999999,  0.0000000000000000,  0.7644908500000001 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.9304563300000001,  0.5000000000000000,  0.2355091500000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.0695436700000000,  0.5000000000000000,  0.7644908500000001 ]
     mass: 78.960000
   - symbol: Cs # 23
     coordinates: [  0.1971067500000000,  0.0000000000000000,  0.6120021300000000 ]
     mass: 132.905452
   - symbol: Cs # 24
     coordinates: [  0.8028932500000000,  0.0000000000000000,  0.3879978700000000 ]
     mass: 132.905452
   - symbol: Cs # 25
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 132.905452
   - symbol: Cs # 26
     coordinates: [  0.6971067500000000,  0.5000000000000000,  0.6120021300000000 ]
     mass: 132.905452
   - symbol: Cs # 27
     coordinates: [  0.3028932500000000,  0.5000000000000000,  0.3879978700000000 ]
     mass: 132.905452
   - symbol: Cs # 28
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 132.905452
   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

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