Materials id 3563 / Ba5Nb4O15 / P-3m1 (164)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-3m1 (164) / -P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-3563-20180417.tar.lzma <./mp-3563-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3563/ <https://www.materialsproject.org/materials/mp-3563/>`_

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

.. image:: mp-3563-band.png

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

.. image:: mp-3563-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3563-tprops.png

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

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

::

   lattice:
   - [     5.8129942500000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.9064971200000000,     5.0342006799999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.8164880199999995 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8346110799999999,  0.6692221699999999,  0.6112905500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8346110799999999,  0.1653889200000000,  0.6112905500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3307778300000000,  0.1653889200000000,  0.6112905500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6692221699999999,  0.8346110799999999,  0.3887094500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1653889200000000,  0.8346110799999999,  0.3887094500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1653889200000000,  0.3307778300000000,  0.3887094500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8318616300000000,  0.6637232600000000,  0.1927172300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8318616300000000,  0.1681383700000000,  0.1927172300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3362767400000000,  0.1681383700000000,  0.1927172300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1681383700000000,  0.3362767400000000,  0.8072827700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1681383700000000,  0.8318616300000000,  0.8072827700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6637232600000000,  0.8318616300000000,  0.8072827700000000 ]
     mass: 15.999400
   - symbol: Nb # 16
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1051897500000000 ]
     mass: 92.906380
   - symbol: Nb # 17
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8948102500000000 ]
     mass: 92.906380
   - symbol: Nb # 18
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6824909100000000 ]
     mass: 92.906380
   - symbol: Nb # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3175090900000000 ]
     mass: 92.906380
   - symbol: Ba # 20
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4288960100000000 ]
     mass: 137.327000
   - symbol: Ba # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5711039900000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7903895300000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2096104700000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     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

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