Materials id 11980 / CsNbF6 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-11980-20180417.tar.lzma <./mp-11980-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11980/ <https://www.materialsproject.org/materials/mp-11980/>`_

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

.. image:: mp-11980-band.png

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

.. image:: mp-11980-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-11980-tprops.png

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

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

::

   lattice:
   - [     7.9312672299999996,     0.0000000200000000,     0.0000000000000000 ] # a
   - [    -3.9656336400000001,     6.8686788800000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.0976513800000003 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.8424015300000000,  0.7797413700000000,  0.3599024400000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.2202586300000000,  0.0626601700000000,  0.3599024400000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.0626601700000000,  0.8424015300000000,  0.6400975600000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.7797413700000000,  0.9373398300000000,  0.6400975600000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.1575984700000000,  0.2202586300000000,  0.6400975600000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.9373398300000000,  0.1575984700000000,  0.3599024400000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.5090681900000000,  0.1130747000000000,  0.6932357800000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.8869253000000000,  0.3959935000000000,  0.6932357800000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.7293268300000000,  0.1757348600000000,  0.9734308900000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.4464080400000000,  0.2706731700000000,  0.9734308900000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.8242651400000000,  0.5535919600000000,  0.9734308900000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.6040065000000000,  0.4909318100000000,  0.6932357800000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.1757348600000000,  0.4464080400000000,  0.0265691100000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.5535919600000000,  0.7293268300000000,  0.0265691100000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.3959935000000000,  0.5090681900000000,  0.3067642200000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.1130747000000000,  0.6040065000000000,  0.3067642200000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.4909318100000000,  0.8869253000000000,  0.3067642200000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.2706731700000000,  0.8242651400000000,  0.0265691100000000 ]
     mass: 18.998403
   - symbol: Nb # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 20
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 92.906380
   - symbol: Nb # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 92.906380
   - symbol: Cs # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 132.905452
   - symbol: Cs # 23
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 132.905452
   - symbol: Cs # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 132.905452
   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