Materials id 20009 / NaPr2OsO6 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-20009-20180417.tar.lzma <./mp-20009-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-20009/ <https://www.materialsproject.org/materials/mp-20009/>`_

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

.. image:: mp-20009-band.png

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

.. image:: mp-20009-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-20009-tprops.png

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

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

::

   lattice:
   - [     5.4776645300000002,     0.0000000000000000,     0.0001138500000000 ] # a
   - [     0.0000000000000000,     5.9633019300000001,     0.0000000000000000 ] # b
   - [    -5.3502189299999996,     0.0000000000000000,     7.9191518099999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2742486200000000,  0.2818736600000000,  0.4357880600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7257513799999999,  0.7818736600000000,  0.0642119400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7257513799999999,  0.7181263400000000,  0.5642119400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2742486200000000,  0.2181263400000000,  0.9357880600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3816361700000000,  0.9572813100000001,  0.2663655500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6183638299999999,  0.4572813100000000,  0.2336344500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6183638299999999,  0.0427186900000000,  0.7336344500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3816361700000000,  0.5427186899999999,  0.7663655500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1531282500000000,  0.6753325200000000,  0.9496754900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8468717500000000,  0.1753325200000000,  0.5503245100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8468717500000000,  0.3246674800000000,  0.0503245100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1531282500000000,  0.8246674800000000,  0.4496754900000000 ]
     mass: 15.999400
   - symbol: Na # 13
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Pr # 15
     coordinates: [  0.2240735400000000,  0.5763255000000000,  0.2472824300000000 ]
     mass: 140.907650
   - symbol: Pr # 16
     coordinates: [  0.2240735400000000,  0.9236745000000000,  0.7472824300000001 ]
     mass: 140.907650
   - symbol: Pr # 17
     coordinates: [  0.7759264600000000,  0.0763255000000000,  0.2527175700000000 ]
     mass: 140.907650
   - symbol: Pr # 18
     coordinates: [  0.7759264600000000,  0.4236745000000000,  0.7527175699999999 ]
     mass: 140.907650
   - symbol: Os # 19
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 190.230000
   - symbol: Os # 20
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 190.230000
   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