Materials id 8230 / Zn(PO3)2 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-8230-20180417.tar.lzma <./mp-8230-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8230/ <https://www.materialsproject.org/materials/mp-8230/>`_

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

.. image:: mp-8230-band.png

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

.. image:: mp-8230-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8230-tprops.png

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

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

::

   lattice:
   - [     9.7753431299999995,     0.0000000000000000,     0.0440760300000000 ] # a
   - [     0.0000000000000000,     8.8843125100000009,     0.0000000000000000 ] # b
   - [    -1.5951122499999999,     0.0000000000000000,     4.7291753700000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6503097799999999,  0.2439264600000000,  0.1927537600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3496902200000000,  0.2439264600000000,  0.3072462400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3496902200000000,  0.7560735400000000,  0.8072462400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6503097799999999,  0.7560735400000000,  0.6927537600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8764635200000001,  0.0733329300000000,  0.3427351700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1235364800000000,  0.0733329300000000,  0.1572648300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3515661300000000,  0.9943115100000000,  0.5405396700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6484338700000000,  0.9943115100000000,  0.9594603300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6484338700000000,  0.0056884900000000,  0.4594603300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3515661300000000,  0.0056884900000000,  0.0405396700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8764635200000001,  0.9266670700000000,  0.8427351700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1235364800000000,  0.9266670700000000,  0.6572648300000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1503097800000000,  0.7439264600000000,  0.1927537600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8496902200000001,  0.7439264600000000,  0.3072462400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8496902200000001,  0.2560735400000000,  0.8072462400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1503097800000000,  0.2560735400000000,  0.6927537600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3764635200000000,  0.5733329300000000,  0.3427351700000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6235364799999999,  0.5733329300000000,  0.1572648300000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.8515661300000000,  0.4943115100000000,  0.5405396700000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1484338700000000,  0.4943115100000000,  0.9594603300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1484338700000000,  0.5056884900000000,  0.4594603300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8515661300000000,  0.5056884900000000,  0.0405396700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3764635200000000,  0.4266670700000000,  0.8427351700000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6235364799999999,  0.4266670700000000,  0.6572648300000000 ]
     mass: 15.999400
   - symbol: P  # 25
     coordinates: [  0.7141360800000000,  0.0902523600000000,  0.2427301500000000 ]
     mass: 30.973762
   - symbol: P  # 26
     coordinates: [  0.2858639200000000,  0.0902523600000000,  0.2572698500000000 ]
     mass: 30.973762
   - symbol: P  # 27
     coordinates: [  0.2858639200000000,  0.9097476400000000,  0.7572698500000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.7141360800000000,  0.9097476400000000,  0.7427301500000000 ]
     mass: 30.973762
   - symbol: P  # 29
     coordinates: [  0.2141360800000000,  0.5902523600000000,  0.2427301500000000 ]
     mass: 30.973762
   - symbol: P  # 30
     coordinates: [  0.7858639200000000,  0.5902523600000000,  0.2572698500000000 ]
     mass: 30.973762
   - symbol: P  # 31
     coordinates: [  0.7858639200000000,  0.4097476400000000,  0.7572698500000000 ]
     mass: 30.973762
   - symbol: P  # 32
     coordinates: [  0.2141360800000000,  0.4097476400000000,  0.7427301500000000 ]
     mass: 30.973762
   - symbol: Zn # 33
     coordinates: [  0.5000000000000000,  0.3828406100000000,  0.2500000000000000 ]
     mass: 65.409000
   - symbol: Zn # 34
     coordinates: [  0.5000000000000000,  0.6171593900000000,  0.7500000000000000 ]
     mass: 65.409000
   - symbol: Zn # 35
     coordinates: [  0.0000000000000000,  0.8828406100000000,  0.2500000000000000 ]
     mass: 65.409000
   - symbol: Zn # 36
     coordinates: [  0.0000000000000000,  0.1171593900000000,  0.7500000000000000 ]
     mass: 65.409000
   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