Materials id 17377 / KNb(PO4)2 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17377-20180417.tar.lzma <./mp-17377-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17377/ <https://www.materialsproject.org/materials/mp-17377/>`_

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

.. image:: mp-17377-band.png

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

.. image:: mp-17377-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17377-tprops.png

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

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

::

   lattice:
   - [     5.2058196700000003,     0.0000000000000000,    -0.0061666600000000 ] # a
   - [     0.0000000000000000,    11.9049964700000004,     0.0000000000000000 ] # b
   - [    -4.9639984799999999,     0.0000000000000000,    11.8616648799999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3261979800000000,  0.4840146200000000,  0.3466138900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6738020200000000,  0.9840146200000000,  0.1533861100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6738020200000000,  0.5159853800000000,  0.6533861100000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3261979800000000,  0.0159853800000000,  0.8466138900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5595534900000000,  0.3270950300000000,  0.2859489500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4404465100000000,  0.8270950300000000,  0.2140510500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4404465100000000,  0.6729049700000000,  0.7140510500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5595534900000000,  0.1729049700000000,  0.7859489500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4317289800000000,  0.7196155200000000,  0.3779823100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5682710200000000,  0.2196155200000000,  0.1220176900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5682710200000000,  0.2803844800000000,  0.6220176900000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4317289800000000,  0.7803844800000000,  0.8779823100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6327253300000000,  0.9165352200000000,  0.4128193800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3672746700000000,  0.4165352200000000,  0.0871806200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3672746700000000,  0.0834647800000000,  0.5871806200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6327253300000000,  0.5834647800000000,  0.9128193800000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.7777982700000000,  0.1064517000000000,  0.9810723900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2222017300000000,  0.6064517000000000,  0.5189276100000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2222017300000000,  0.8935483000000000,  0.0189276100000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7777982700000000,  0.3935483000000000,  0.4810723900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7671867600000000,  0.9781335200000000,  0.8196918900000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2328132400000000,  0.4781335200000000,  0.6803081100000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2328132400000000,  0.0218664800000000,  0.1803081100000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.7671867600000000,  0.5218664800000000,  0.3196918900000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.0173700300000000,  0.3573295300000000,  0.8153218000000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.9826299700000000,  0.8573295300000000,  0.6846782000000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.9826299700000000,  0.6426704700000000,  0.1846782000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.0173700300000000,  0.1426704700000000,  0.3153218000000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.8866106800000000,  0.7425457600000001,  0.8614901900000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.1133893200000000,  0.2425457600000000,  0.6385098100000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.1133893200000000,  0.2574542400000000,  0.1385098100000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.8866106800000000,  0.7574542399999999,  0.3614901900000000 ]
     mass: 15.999400
   - symbol: P  # 33
     coordinates: [  0.6140744800000000,  0.4367233700000000,  0.3648641000000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.6140744800000000,  0.0632766300000000,  0.8648641000000000 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.3859255200000000,  0.5632766299999999,  0.6351359000000000 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.3859255200000000,  0.9367233700000001,  0.1351359000000000 ]
     mass: 30.973762
   - symbol: P  # 37
     coordinates: [  0.6063776000000000,  0.8102056399999999,  0.3491561400000000 ]
     mass: 30.973762
   - symbol: P  # 38
     coordinates: [  0.6063776000000000,  0.6897943600000001,  0.8491561399999999 ]
     mass: 30.973762
   - symbol: P  # 39
     coordinates: [  0.3936224000000000,  0.1897943600000000,  0.6508438600000001 ]
     mass: 30.973762
   - symbol: P  # 40
     coordinates: [  0.3936224000000000,  0.3102056400000000,  0.1508438600000000 ]
     mass: 30.973762
   - symbol: K  # 41
     coordinates: [  0.3214234200000000,  0.6349355200000000,  0.0540400600000000 ]
     mass: 39.098300
   - symbol: K  # 42
     coordinates: [  0.6785765800000000,  0.3650644800000000,  0.9459599400000001 ]
     mass: 39.098300
   - symbol: K  # 43
     coordinates: [  0.3214234200000000,  0.8650644800000000,  0.5540400599999999 ]
     mass: 39.098300
   - symbol: K  # 44
     coordinates: [  0.6785765800000000,  0.1349355200000000,  0.4459599400000000 ]
     mass: 39.098300
   - symbol: Nb # 45
     coordinates: [  0.0877074600000000,  0.6224896700000000,  0.3304086300000000 ]
     mass: 92.906380
   - symbol: Nb # 46
     coordinates: [  0.9122925400000000,  0.1224896700000000,  0.1695913700000000 ]
     mass: 92.906380
   - symbol: Nb # 47
     coordinates: [  0.9122925400000000,  0.3775103300000000,  0.6695913700000000 ]
     mass: 92.906380
   - symbol: Nb # 48
     coordinates: [  0.0877074600000000,  0.8775103300000000,  0.8304086300000000 ]
     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

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