Materials id 5328 / CdPS3 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5328-20180417.tar.lzma <./mp-5328-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5328/ <https://www.materialsproject.org/materials/mp-5328/>`_

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

.. image:: mp-5328-band.png

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

.. image:: mp-5328-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5328-tprops.png

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

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

::

   lattice:
   - [     6.1728281000000003,     0.0000000000000000,     0.0018760600000000 ] # a
   - [     0.0000000000000000,    10.7057495199999995,     0.0000000000000000 ] # b
   - [    -1.9948382099999999,     0.0000000000000000,     6.6385458499999999 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.0544373100000000,  0.0000000000000000,  0.6687981300000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.9455626900000000,  0.0000000000000000,  0.3312018700000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.5544373100000000,  0.5000000000000000,  0.6687981300000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.4455626900000000,  0.5000000000000000,  0.3312018700000000 ]
     mass: 30.973762
   - symbol: S  # 5
     coordinates: [  0.7399798600000000,  0.3422502300000000,  0.7552171400000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.2600201400000000,  0.3422502300000000,  0.2447828600000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.2345579300000000,  0.0000000000000000,  0.2464653600000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.7654420700000000,  0.0000000000000000,  0.7535346400000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.7600201400000000,  0.1577497700000000,  0.2447828600000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.2399798600000000,  0.1577497700000000,  0.7552171400000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.2399798600000000,  0.8422502300000000,  0.7552171400000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.7600201400000000,  0.8422502300000000,  0.2447828600000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.7345579300000000,  0.5000000000000000,  0.2464653600000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.2654420700000000,  0.5000000000000000,  0.7535346400000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.2600201400000000,  0.6577497700000000,  0.2447828600000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.7399798600000000,  0.6577497700000000,  0.7552171400000000 ]
     mass: 32.065000
   - symbol: Cd # 17
     coordinates: [  0.5000000000000000,  0.1672760300000000,  0.5000000000000000 ]
     mass: 112.411000
   - symbol: Cd # 18
     coordinates: [  0.0000000000000000,  0.3327239700000000,  0.5000000000000000 ]
     mass: 112.411000
   - symbol: Cd # 19
     coordinates: [  0.0000000000000000,  0.6672760300000000,  0.5000000000000000 ]
     mass: 112.411000
   - symbol: Cd # 20
     coordinates: [  0.5000000000000000,  0.8327239700000000,  0.5000000000000000 ]
     mass: 112.411000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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