Materials id 18168 / TlZnPO4 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-18168-20180417.tar.lzma <./mp-18168-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18168/ <https://www.materialsproject.org/materials/mp-18168/>`_

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

.. image:: mp-18168-band.png

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

.. image:: mp-18168-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18168-tprops.png

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

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

::

   lattice:
   - [     8.7125400299999995,     0.0000000000000000,    -0.0198048300000000 ] # a
   - [     0.0000000000000000,     5.4688592800000002,     0.0000000000000000 ] # b
   - [    -0.1217887800000000,     0.0000000000000000,     8.7714889700000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6780739500000000,  0.0737445000000000,  0.2403087900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3219260500000000,  0.5737445000000000,  0.7596912100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2278694900000000,  0.7236368900000000,  0.4375311800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7721305100000000,  0.2236368900000000,  0.5624688200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2151017700000000,  0.7340894100000001,  0.0092230800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7848982300000000,  0.2340894100000000,  0.9907769199999999 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3151643200000000,  0.0911324000000000,  0.2891915400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6848356799999999,  0.5911324000000000,  0.7108084600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7962878500000000,  0.6493437300000000,  0.4505376600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2037121500000000,  0.1493437300000000,  0.5494623400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2170103500000000,  0.2812819100000000,  0.9600579299999999 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7829896500000000,  0.7812819100000000,  0.0399420700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9682264500000000,  0.5196135700000000,  0.6763125000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0317735500000000,  0.0196135700000000,  0.3236875000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5334230000000000,  0.0038678100000000,  0.9904523100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4665770000000000,  0.5038678100000000,  0.0095476900000000 ]
     mass: 15.999400
   - symbol: P  # 17
     coordinates: [  0.3058638700000000,  0.5230704100000000,  0.9322379300000000 ]
     mass: 30.973762
   - symbol: P  # 18
     coordinates: [  0.6941361300000000,  0.0230704100000000,  0.0677620700000000 ]
     mass: 30.973762
   - symbol: P  # 19
     coordinates: [  0.8076927000000000,  0.4959933600000000,  0.5990345900000000 ]
     mass: 30.973762
   - symbol: P  # 20
     coordinates: [  0.1923073000000000,  0.9959933600000000,  0.4009654100000000 ]
     mass: 30.973762
   - symbol: Zn # 21
     coordinates: [  0.6711314800000000,  0.5246689600000000,  0.9258625700000001 ]
     mass: 65.409000
   - symbol: Zn # 22
     coordinates: [  0.3288685200000000,  0.0246689600000000,  0.0741374300000000 ]
     mass: 65.409000
   - symbol: Zn # 23
     coordinates: [  0.1741532800000000,  0.4952296300000000,  0.5969560900000001 ]
     mass: 65.409000
   - symbol: Zn # 24
     coordinates: [  0.8258467200000000,  0.9952296300000000,  0.4030439100000000 ]
     mass: 65.409000
   - symbol: Tl # 25
     coordinates: [  0.5046726800000000,  0.4861514900000000,  0.3192079800000000 ]
     mass: 204.383300
   - symbol: Tl # 26
     coordinates: [  0.4953273200000000,  0.9861514900000000,  0.6807920200000001 ]
     mass: 204.383300
   - symbol: Tl # 27
     coordinates: [  0.0023607000000000,  0.5101759800000000,  0.1888513700000000 ]
     mass: 204.383300
   - symbol: Tl # 28
     coordinates: [  0.9976393000000000,  0.0101759800000000,  0.8111486300000000 ]
     mass: 204.383300
   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