Materials id 10804 / NaYPO4F / 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-10804-20180417.tar.lzma <./mp-10804-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10804/ <https://www.materialsproject.org/materials/mp-10804/>`_

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

.. image:: mp-10804-band.png

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

.. image:: mp-10804-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10804-tprops.png

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

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

::

   lattice:
   - [     8.9051898600000001,     0.0000000000000000,    -0.0058962200000000 ] # a
   - [     0.0000000000000000,     6.9281464100000001,     0.0000000000000000 ] # b
   - [    -1.7833934499999999,     0.0000000000000000,     6.2018562499999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9807046900000000,  0.0000000000000000,  0.7721895900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0192953100000000,  0.0000000000000000,  0.2278104100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7416488900000000,  0.0000000000000000,  0.9893605200000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2583511100000000,  0.0000000000000000,  0.0106394800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8048659700000000,  0.1765127300000000,  0.3460471800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1951340300000000,  0.8234872700000000,  0.6539528200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1951340300000000,  0.1765127300000000,  0.6539528200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8048659700000000,  0.8234872700000000,  0.3460471800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4807046900000000,  0.5000000000000000,  0.7721895900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5192953100000000,  0.5000000000000000,  0.2278104100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2416488900000000,  0.5000000000000000,  0.9893605200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7583511100000000,  0.5000000000000000,  0.0106394800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3048659700000000,  0.6765127300000000,  0.3460471800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6951340300000000,  0.3234872700000000,  0.6539528200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6951340300000000,  0.6765127300000000,  0.6539528200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3048659700000000,  0.3234872700000000,  0.3460471800000000 ]
     mass: 15.999400
   - symbol: F  # 17
     coordinates: [  0.5185534200000000,  0.0000000000000000,  0.3103784200000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.4814465800000000,  0.0000000000000000,  0.6896215800000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.0185534200000000,  0.5000000000000000,  0.3103784200000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.9814465800000000,  0.5000000000000000,  0.6896215800000000 ]
     mass: 18.998403
   - symbol: Na # 21
     coordinates: [  0.5000000000000000,  0.2063937700000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 22
     coordinates: [  0.5000000000000000,  0.7936062300000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 23
     coordinates: [  0.0000000000000000,  0.7063937700000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 24
     coordinates: [  0.0000000000000000,  0.2936062300000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: P  # 25
     coordinates: [  0.8459465500000000,  0.0000000000000000,  0.2234634500000000 ]
     mass: 30.973762
   - symbol: P  # 26
     coordinates: [  0.1540534500000000,  0.0000000000000000,  0.7765365500000000 ]
     mass: 30.973762
   - symbol: P  # 27
     coordinates: [  0.3459465500000000,  0.5000000000000000,  0.2234634500000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.6540534500000000,  0.5000000000000000,  0.7765365500000000 ]
     mass: 30.973762
   - symbol: Y  # 29
     coordinates: [  0.7169112000000000,  0.0000000000000000,  0.6162858800000000 ]
     mass: 88.905850
   - symbol: Y  # 30
     coordinates: [  0.2830888000000000,  0.0000000000000000,  0.3837141200000000 ]
     mass: 88.905850
   - symbol: Y  # 31
     coordinates: [  0.2169112000000000,  0.5000000000000000,  0.6162858800000000 ]
     mass: 88.905850
   - symbol: Y  # 32
     coordinates: [  0.7830888000000000,  0.5000000000000000,  0.3837141200000000 ]
     mass: 88.905850
   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

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