Materials id 17375 / K2Na3TlO4 / Pnnm (58)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnnm (58) / -P 2 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17375-20180417.tar.lzma <./mp-17375-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17375/ <https://www.materialsproject.org/materials/mp-17375/>`_

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

.. image:: mp-17375-band.png

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

.. image:: mp-17375-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17375-tprops.png

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

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

::

   lattice:
   - [     9.2815467500000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.5931624699999993,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.6894229200000002 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0485931600000000,  0.2779313400000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.9514068400000000,  0.7220686600000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.5485931600000000,  0.2220686600000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.4514068400000000,  0.7779313400000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8019084800000000,  0.9843549900000000,  0.2551574200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1980915200000000,  0.0156450100000000,  0.2551574200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3019084800000000,  0.5156450100000000,  0.2448425800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6980915200000000,  0.4843549900000000,  0.2448425800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1980915200000000,  0.0156450100000000,  0.7448425800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8019084800000000,  0.9843549900000000,  0.7448425800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6980915200000000,  0.4843549900000000,  0.7551574200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3019084800000000,  0.5156450100000000,  0.7551574200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4383527400000000,  0.2227852700000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0616472600000000,  0.7227852700000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5616472600000000,  0.7772147300000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9383527400000000,  0.2772147300000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: Na # 17
     coordinates: [  0.5164724700000000,  0.6512461800000000,  0.2499257700000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.4835275300000000,  0.3487538200000000,  0.2499257700000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.0164724700000000,  0.8487538200000000,  0.2500742300000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.9835275300000000,  0.1512461800000000,  0.2500742300000000 ]
     mass: 22.989769
   - symbol: Na # 21
     coordinates: [  0.2403347600000000,  0.9155535800000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 22
     coordinates: [  0.7596652400000000,  0.0844464200000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 23
     coordinates: [  0.7403347600000000,  0.5844464200000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 24
     coordinates: [  0.2596652400000000,  0.4155535800000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 25
     coordinates: [  0.9835275300000000,  0.1512461800000000,  0.7499257700000000 ]
     mass: 22.989769
   - symbol: Na # 26
     coordinates: [  0.4835275300000000,  0.3487538200000000,  0.7500742300000000 ]
     mass: 22.989769
   - symbol: Na # 27
     coordinates: [  0.5164724700000000,  0.6512461800000000,  0.7500742300000000 ]
     mass: 22.989769
   - symbol: Na # 28
     coordinates: [  0.0164724700000000,  0.8487538200000000,  0.7499257700000000 ]
     mass: 22.989769
   - symbol: K  # 29
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2472629800000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2527370200000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7527370200000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7472629800000000 ]
     mass: 39.098300
   - symbol: K  # 33
     coordinates: [  0.2631971500000000,  0.7514257100000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.7368028500000000,  0.2485742900000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.7631971500000000,  0.7485742900000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.2368028500000000,  0.2514257100000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: Tl # 37
     coordinates: [  0.7269480800000000,  0.3790415800000000,  0.0000000000000000 ]
     mass: 204.383300
   - symbol: Tl # 38
     coordinates: [  0.2730519200000000,  0.6209584200000000,  0.0000000000000000 ]
     mass: 204.383300
   - symbol: Tl # 39
     coordinates: [  0.2269480800000000,  0.1209584200000000,  0.5000000000000000 ]
     mass: 204.383300
   - symbol: Tl # 40
     coordinates: [  0.7730519200000000,  0.8790415800000000,  0.5000000000000000 ]
     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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40

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