Materials id 6245 / K5Nb4O12F / 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-6245-20180417.tar.lzma <./mp-6245-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6245/ <https://www.materialsproject.org/materials/mp-6245/>`_

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

.. image:: mp-6245-band.png

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

.. image:: mp-6245-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6245-tprops.png

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

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

::

   lattice:
   - [     5.1263503799999999,     0.0000000000000000,     0.0171380200000000 ] # a
   - [     0.0000000000000000,    11.9372204300000000,     0.0000000000000000 ] # b
   - [    -4.5480658900000002,     0.0000000000000000,    11.9442951999999991 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6523752000000000,  0.6284747200000000,  0.3843690300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3476248000000000,  0.3715252800000000,  0.6156309700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8212653100000000,  0.9778632000000000,  0.7172279499999999 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1787346900000000,  0.4778632000000000,  0.7827720500000001 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1787346900000000,  0.0221368000000000,  0.2827720500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8212653100000000,  0.5221368000000000,  0.2172279500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4211371600000000,  0.7814767900000000,  0.5026180200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5788628400000000,  0.2814767900000000,  0.9973819800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5788628400000000,  0.2185232100000000,  0.4973819800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4211371600000000,  0.7185232100000000,  0.0026180200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5009764200000000,  0.8988342900000000,  0.1703027000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4990235800000000,  0.3988342900000000,  0.3296973000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3476248000000000,  0.1284747200000000,  0.1156309700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.5009764200000000,  0.6011657100000000,  0.6703027000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.9529583500000000,  0.8386806900000000,  0.1200378900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0470416500000000,  0.3386806900000000,  0.3799621100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0470416500000000,  0.1613193100000000,  0.8799621100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.9529583500000000,  0.6613193100000000,  0.6200378900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2183503900000000,  0.5403633000000000,  0.4624238700000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7816496100000000,  0.0403633000000000,  0.0375761300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7816496100000000,  0.4596367000000000,  0.5375761300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2183503900000000,  0.9596367000000000,  0.9624238700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.4990235800000000,  0.1011657100000000,  0.8296973000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6523752000000000,  0.8715252800000000,  0.8843690300000000 ]
     mass: 15.999400
   - symbol: F  # 25
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: K  # 27
     coordinates: [  0.0875580400000000,  0.3304172100000000,  0.1490050400000000 ]
     mass: 39.098300
   - symbol: K  # 28
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 29
     coordinates: [  0.9124419600000000,  0.8304172100000000,  0.3509949600000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.0875580400000000,  0.1695827900000000,  0.6490050400000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.9124419600000000,  0.6695827900000000,  0.8509949600000000 ]
     mass: 39.098300
   - symbol: K  # 33
     coordinates: [  0.2284259700000000,  0.8549637500000000,  0.6711131600000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.7715740300000000,  0.3549637500000000,  0.8288868400000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.2284259700000000,  0.6450362500000000,  0.1711131600000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.7715740300000000,  0.1450362500000000,  0.3288868400000000 ]
     mass: 39.098300
   - symbol: Nb # 37
     coordinates: [  0.1710321300000000,  0.9873649900000000,  0.1443763700000000 ]
     mass: 92.906380
   - symbol: Nb # 38
     coordinates: [  0.8289678700000001,  0.4873649900000000,  0.3556236300000000 ]
     mass: 92.906380
   - symbol: Nb # 39
     coordinates: [  0.8289678700000001,  0.0126350100000000,  0.8556236300000000 ]
     mass: 92.906380
   - symbol: Nb # 40
     coordinates: [  0.1710321300000000,  0.5126350100000000,  0.6443763700000000 ]
     mass: 92.906380
   - symbol: Nb # 41
     coordinates: [  0.5677670100000000,  0.8576534500000000,  0.0242634300000000 ]
     mass: 92.906380
   - symbol: Nb # 42
     coordinates: [  0.4322329900000000,  0.3576534500000000,  0.4757365700000000 ]
     mass: 92.906380
   - symbol: Nb # 43
     coordinates: [  0.4322329900000000,  0.1423465500000000,  0.9757365700000000 ]
     mass: 92.906380
   - symbol: Nb # 44
     coordinates: [  0.5677670100000000,  0.6423465500000000,  0.5242634300000000 ]
     mass: 92.906380
   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

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