Materials id 17677 / Nb9PO25 / I-4 (82)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: I-4 (82) / I -4
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17677-20180417.tar.lzma <./mp-17677-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17677/ <https://www.materialsproject.org/materials/mp-17677/>`_

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

.. image:: mp-17677-band.png

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

.. image:: mp-17677-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17677-tprops.png

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

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

::

   lattice:
   - [    15.7627666499999997,    -0.0000000200000000,     0.0000000000000000 ] # a
   - [     0.0000000200000000,    15.7627666499999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     3.8537121900000000 ] # c
   points:
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     mass: 15.999400
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     coordinates: [  0.1548668500000000,  0.6449023400000000,  0.0078415400000000 ]
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   - symbol: O  # 3
     coordinates: [  0.8451331500000000,  0.3550976600000000,  0.0078415400000000 ]
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   - symbol: O  # 4
     coordinates: [  0.1449023400000000,  0.3451331500000000,  0.4921584600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.9488728500000000,  0.4358256100000000,  0.5306760000000000 ]
     mass: 15.999400
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     coordinates: [  0.9358256100000000,  0.5511271500000000,  0.9693240000000000 ]
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     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9897478500000000,  0.7203539000000000,  0.0112349600000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1130216300000000,  0.7470907600000000,  0.5080910600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.2470907600000000,  0.3869783700000000,  0.9919089400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.7529092400000000,  0.6130216300000000,  0.9919089400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8869783700000000,  0.2529092400000000,  0.5080910600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9467068600000000,  0.1158722100000000,  0.0012283900000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6158722100000000,  0.5532931400000000,  0.4987716100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3841277900000000,  0.4467068600000000,  0.4987716100000000 ]
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   - symbol: O  # 19
     coordinates: [  0.0532931400000000,  0.8841277900000000,  0.0012283900000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.2795558500000000,  0.6753782699999999,  0.5184334300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1753782700000000,  0.2204441500000000,  0.9815665700000000 ]
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   - symbol: O  # 22
     coordinates: [  0.8246217300000001,  0.7795558500000001,  0.9815665700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.7204441499999999,  0.3246217300000000,  0.5184334300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.2203539000000000,  0.5102521500000000,  0.4887650400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.0102521500000000,  0.2796461000000000,  0.0112349600000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3550976600000000,  0.1548668500000000,  0.9921584600000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6548668500000000,  0.1449023400000000,  0.5078415400000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.3451331500000000,  0.8550976600000000,  0.5078415400000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6449023400000000,  0.8451331500000000,  0.9921584600000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.4488728500000000,  0.9358256100000000,  0.0306760000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.4358256100000000,  0.0511271500000000,  0.4693240000000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.5641743900000000,  0.9488728500000000,  0.4693240000000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.5511271500000000,  0.0641743900000000,  0.0306760000000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.2796461000000000,  0.9897478500000000,  0.9887650400000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.4897478500000000,  0.2203539000000000,  0.5112349600000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.6130216300000000,  0.2470907600000000,  0.0080910600000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.7470907600000000,  0.8869783700000000,  0.4919089400000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.2529092400000000,  0.1130216300000000,  0.4919089400000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.3869783700000000,  0.7529092400000000,  0.0080910600000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.4467068600000000,  0.6158722100000000,  0.5012283900000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.1158722100000000,  0.0532931400000000,  0.9987716100000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.8841277900000000,  0.9467068600000000,  0.9987716100000000 ]
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   - symbol: O  # 44
     coordinates: [  0.5532931400000000,  0.3841277900000000,  0.5012283900000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.7795558500000001,  0.1753782700000000,  0.0184334300000000 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.6753782699999999,  0.7204441499999999,  0.4815665700000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.3246217300000000,  0.2795558500000000,  0.4815665700000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.2204441500000000,  0.8246217300000001,  0.0184334300000000 ]
     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.7203539000000000,  0.0102521500000000,  0.9887650400000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.5102521500000000,  0.7796461000000000,  0.5112349600000000 ]
     mass: 15.999400
   - symbol: P  # 51
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 30.973762
   - symbol: P  # 52
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 30.973762
   - symbol: Nb # 53
     coordinates: [  0.8864167500000000,  0.6705725500000000,  0.0051459600000000 ]
     mass: 92.906380
   - symbol: Nb # 54
     coordinates: [  0.1135832500000000,  0.3294274500000000,  0.0051459600000000 ]
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   - symbol: Nb # 55
     coordinates: [  0.1705725500000000,  0.6135832500000000,  0.4948540400000000 ]
     mass: 92.906380
   - symbol: Nb # 56
     coordinates: [  0.1090505700000000,  0.7810964800000000,  0.0056867200000000 ]
     mass: 92.906380
   - symbol: Nb # 57
     coordinates: [  0.2810964800000000,  0.3909494300000000,  0.4943132800000000 ]
     mass: 92.906380
   - symbol: Nb # 58
     coordinates: [  0.7189035200000000,  0.6090505700000000,  0.4943132800000000 ]
     mass: 92.906380
   - symbol: Nb # 59
     coordinates: [  0.8909494300000000,  0.2189035200000000,  0.0056867200000000 ]
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   - symbol: Nb # 60
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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   - symbol: Nb # 61
     coordinates: [  0.8294274500000000,  0.3864167500000000,  0.4948540400000000 ]
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   - symbol: Nb # 66
     coordinates: [  0.7810964800000000,  0.8909494300000000,  0.9943132800000000 ]
     mass: 92.906380
   - symbol: Nb # 67
     coordinates: [  0.2189035200000000,  0.1090505700000000,  0.9943132800000000 ]
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   - symbol: Nb # 68
     coordinates: [  0.3909494300000000,  0.7189035200000000,  0.5056867200000000 ]
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   - symbol: Nb # 69
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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   - symbol: Nb # 70
     coordinates: [  0.3294274500000000,  0.8864167500000000,  0.9948540400000000 ]
     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
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66
   - 67
   - 68
   - 69
   - 70

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