Materials id 15983 / Ba2NaNb5O15 / P4bm (100)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P4bm (100) / P 4 -2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-15983-20180417.tar.lzma <./mp-15983-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15983/ <https://www.materialsproject.org/materials/mp-15983/>`_

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

.. image:: mp-15983-band.png

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

.. image:: mp-15983-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-15983-tprops.png

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

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

::

   lattice:
   - [    12.5485143499999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.5485143499999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.0569901499999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2198032700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2198032700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9201720200000000,  0.2048561200000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0798279800000000,  0.7951438800000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2048561200000000,  0.0798279800000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7951438800000000,  0.9201720200000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2951438800000000,  0.5798279800000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4201720200000000,  0.2951438800000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5798279800000000,  0.7048561200000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7048561200000000,  0.4201720200000000,  0.2241294900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5674689300000000,  0.3588246500000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4325310700000000,  0.6411753500000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3588246500000000,  0.4325310700000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6411753500000000,  0.5674689300000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1411753500000000,  0.9325310700000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0674689300000000,  0.1411753500000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6571115199999999,  0.0066877000000000,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.9933123000000000,  0.6571115199999999,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0066877000000000,  0.3428884800000000,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.3428884800000000,  0.9933123000000000,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8428884800000001,  0.5066877000000000,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1571115200000000,  0.4933123000000000,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.4933123000000000,  0.8428884800000001,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.5066877000000000,  0.1571115200000000,  0.7307026900000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.7799282000000000,  0.2799282000000000,  0.7230404499999999 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.7200718000000000,  0.7799282000000000,  0.7230404499999999 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.2799282000000000,  0.2200718000000000,  0.7230404499999999 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.2200718000000000,  0.7200718000000000,  0.7230404499999999 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.8588246500000000,  0.0674689300000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.9325310700000000,  0.8588246500000000,  0.7381614600000000 ]
     mass: 15.999400
   - symbol: Na # 31
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1460942500000000 ]
     mass: 22.989769
   - symbol: Na # 32
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1460942500000000 ]
     mass: 22.989769
   - symbol: Nb # 33
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6780046500000000 ]
     mass: 92.906380
   - symbol: Nb # 34
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6780046500000000 ]
     mass: 92.906380
   - symbol: Nb # 35
     coordinates: [  0.4237479900000000,  0.2915794200000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 36
     coordinates: [  0.5762520100000000,  0.7084205800000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 37
     coordinates: [  0.2915794200000000,  0.5762520100000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 38
     coordinates: [  0.7084205800000000,  0.4237479900000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 39
     coordinates: [  0.2084205800000000,  0.0762520100000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 40
     coordinates: [  0.9237479900000000,  0.2084205800000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 41
     coordinates: [  0.0762520100000000,  0.7915794200000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Nb # 42
     coordinates: [  0.7915794200000000,  0.9237479900000000,  0.6822935999999999 ]
     mass: 92.906380
   - symbol: Ba # 43
     coordinates: [  0.3293163700000000,  0.8293163700000000,  0.1909840000000000 ]
     mass: 137.327000
   - symbol: Ba # 44
     coordinates: [  0.1706836300000000,  0.3293163700000000,  0.1909840000000000 ]
     mass: 137.327000
   - symbol: Ba # 45
     coordinates: [  0.8293163700000000,  0.6706836300000000,  0.1909840000000000 ]
     mass: 137.327000
   - symbol: Ba # 46
     coordinates: [  0.6706836300000000,  0.1706836300000000,  0.1909840000000000 ]
     mass: 137.327000
   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
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46

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