Materials id 9332 / KGaPO4F / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-9332-20180417.tar.lzma <./mp-9332-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9332/ <https://www.materialsproject.org/materials/mp-9332/>`_

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

.. image:: mp-9332-band.png

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

.. image:: mp-9332-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9332-tprops.png

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

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

::

   lattice:
   - [    12.7686160999999991,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.3241008200000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.4954848500000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7572324600000000,  0.5407276700000000,  0.6322335700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5968952500000000,  0.3150092700000000,  0.2452825200000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9031047500000000,  0.8150092700000000,  0.7452825199999999 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0968952500000000,  0.1849907300000000,  0.2452825200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5986702900000000,  0.6898347400000000,  0.7818276500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4013297100000000,  0.3101652600000000,  0.2818276500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0986702900000000,  0.8101652600000000,  0.7818276500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9013297100000000,  0.1898347400000000,  0.2818276500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7415392700000000,  0.9505653900000000,  0.9030491100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2584607300000000,  0.0494346100000000,  0.4030491100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2415392700000000,  0.5494346100000000,  0.9030491100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7584607300000000,  0.4505653900000000,  0.4030491100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7427675400000000,  0.0407276700000000,  0.1322335700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2572324600000000,  0.9592723300000000,  0.6322335700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2427675400000000,  0.4592723300000000,  0.1322335700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4031047500000000,  0.6849907300000000,  0.7452825199999999 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8861839700000000,  0.1924998600000000,  0.9874555600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1138160300000000,  0.8075001400000000,  0.4874555600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3861839700000000,  0.3075001400000000,  0.9874555600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.4886878900000000,  0.9694364100000000,  0.8844961900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8867125700000000,  0.8068370100000000,  0.0451743300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1132874300000000,  0.1931629900000000,  0.5451743300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3867125700000000,  0.6931629900000000,  0.0451743300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6132874300000000,  0.3068370100000000,  0.5451743300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.9866750900000000,  0.4829493300000000,  0.1516022300000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.0133249100000000,  0.5170506700000000,  0.6516022299999999 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.4866750900000000,  0.0170506700000000,  0.1516022300000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.5133249100000000,  0.9829493300000000,  0.6516022299999999 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.0113121100000000,  0.4694364100000000,  0.3844961900000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.9886878900000000,  0.5305635900000000,  0.8844961900000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5113121100000000,  0.0305635900000000,  0.3844961900000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.6138160300000000,  0.6924998600000000,  0.4874555600000000 ]
     mass: 15.999400
   - symbol: F  # 33
     coordinates: [  0.7734679700000000,  0.4815130900000000,  0.1435716400000000 ]
     mass: 18.998403
   - symbol: F  # 34
     coordinates: [  0.2265320300000000,  0.5184869100000000,  0.6435716400000000 ]
     mass: 18.998403
   - symbol: F  # 35
     coordinates: [  0.2734679700000000,  0.0184869100000000,  0.1435716400000000 ]
     mass: 18.998403
   - symbol: F  # 36
     coordinates: [  0.7265320300000000,  0.9815130900000000,  0.6435716400000000 ]
     mass: 18.998403
   - symbol: F  # 37
     coordinates: [  0.7293981500000000,  0.0264024100000000,  0.3935489500000000 ]
     mass: 18.998403
   - symbol: F  # 38
     coordinates: [  0.2706018500000000,  0.9735975900000000,  0.8935489500000000 ]
     mass: 18.998403
   - symbol: F  # 39
     coordinates: [  0.2293981500000000,  0.4735975900000000,  0.3935489500000000 ]
     mass: 18.998403
   - symbol: F  # 40
     coordinates: [  0.7706018500000000,  0.5264024100000000,  0.8935489500000000 ]
     mass: 18.998403
   - symbol: P  # 41
     coordinates: [  0.8162749700000000,  0.0001533000000000,  0.0162313400000000 ]
     mass: 30.973762
   - symbol: P  # 42
     coordinates: [  0.1837250300000000,  0.9998467000000000,  0.5162313400000000 ]
     mass: 30.973762
   - symbol: P  # 43
     coordinates: [  0.3162749700000000,  0.4998467000000000,  0.0162313400000000 ]
     mass: 30.973762
   - symbol: P  # 44
     coordinates: [  0.6837250300000000,  0.5001533000000000,  0.5162313400000000 ]
     mass: 30.973762
   - symbol: P  # 45
     coordinates: [  0.4996618100000000,  0.8277203100000000,  0.7646752999999999 ]
     mass: 30.973762
   - symbol: P  # 46
     coordinates: [  0.5003381900000000,  0.1722796900000000,  0.2646753000000000 ]
     mass: 30.973762
   - symbol: P  # 47
     coordinates: [  0.9996618100000000,  0.6722796900000000,  0.7646752999999999 ]
     mass: 30.973762
   - symbol: P  # 48
     coordinates: [  0.0003381900000000,  0.3277203100000000,  0.2646753000000000 ]
     mass: 30.973762
   - symbol: K  # 49
     coordinates: [  0.1209108100000000,  0.2262703100000000,  0.8129844600000000 ]
     mass: 39.098300
   - symbol: K  # 50
     coordinates: [  0.3790891900000000,  0.7262703100000000,  0.3129844600000000 ]
     mass: 39.098300
   - symbol: K  # 51
     coordinates: [  0.6209108100000000,  0.2737296900000000,  0.8129844600000000 ]
     mass: 39.098300
   - symbol: K  # 52
     coordinates: [  0.6044411800000000,  0.6934445400000000,  0.0692633500000000 ]
     mass: 39.098300
   - symbol: K  # 53
     coordinates: [  0.8955588200000000,  0.1934445400000000,  0.5692633499999999 ]
     mass: 39.098300
   - symbol: K  # 54
     coordinates: [  0.3955588200000000,  0.3065554600000000,  0.5692633499999999 ]
     mass: 39.098300
   - symbol: K  # 55
     coordinates: [  0.1044411800000000,  0.8065554600000000,  0.0692633500000000 ]
     mass: 39.098300
   - symbol: K  # 56
     coordinates: [  0.8790891900000000,  0.7737296900000000,  0.3129844600000000 ]
     mass: 39.098300
   - symbol: Ga # 57
     coordinates: [  0.8882377200000000,  0.4944946400000000,  0.0143790800000000 ]
     mass: 69.723000
   - symbol: Ga # 58
     coordinates: [  0.1117622800000000,  0.5055053600000000,  0.5143790800000000 ]
     mass: 69.723000
   - symbol: Ga # 59
     coordinates: [  0.3882377200000000,  0.0055053600000000,  0.0143790800000000 ]
     mass: 69.723000
   - symbol: Ga # 60
     coordinates: [  0.7466768700000000,  0.2516753100000000,  0.2639247300000000 ]
     mass: 69.723000
   - symbol: Ga # 61
     coordinates: [  0.2533231300000000,  0.7483246900000000,  0.7639247300000001 ]
     mass: 69.723000
   - symbol: Ga # 62
     coordinates: [  0.2466768700000000,  0.2483246900000000,  0.2639247300000000 ]
     mass: 69.723000
   - symbol: Ga # 63
     coordinates: [  0.7533231300000000,  0.7516753100000000,  0.7639247300000001 ]
     mass: 69.723000
   - symbol: Ga # 64
     coordinates: [  0.6117622800000000,  0.9944946400000000,  0.5143790800000000 ]
     mass: 69.723000
   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

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