Materials id 14648 / NaZnPO4 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 12
- Phonon raw data: :download:`mp-14648-20180417.tar.lzma <./mp-14648-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14648/ <https://www.materialsproject.org/materials/mp-14648/>`_

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

.. image:: mp-14648-band.png

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

.. image:: mp-14648-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14648-tprops.png

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

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

::

   lattice:
   - [     8.6727115599999998,     0.0000000000000000,    -0.0036365100000000 ] # a
   - [     0.0000000000000000,     8.1477167700000006,     0.0000000000000000 ] # b
   - [    -8.6106304900000001,     0.0000000000000000,    15.3031186699999999 ] # c
   points:
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     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.9081547500000000,  0.6512450200000000,  0.3339487100000000 ]
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     coordinates: [  0.0918452500000000,  0.3487549800000000,  0.6660512900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0735166800000000,  0.2603152000000000,  0.2982000500000000 ]
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     coordinates: [  0.6367888900000001,  0.7269675200000000,  0.7041434300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3632111100000000,  0.2269675200000000,  0.7958565700000000 ]
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     mass: 15.999400
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     coordinates: [  0.6789597800000000,  0.1453640500000000,  0.1332731100000000 ]
     mass: 15.999400
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     coordinates: [  0.3210402200000000,  0.6453640500000000,  0.3667268900000000 ]
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     coordinates: [  0.3785402800000000,  0.0076143900000000,  0.0509050400000000 ]
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     coordinates: [  0.6214597200000000,  0.5076143900000000,  0.4490949600000000 ]
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     coordinates: [  0.6214597200000000,  0.9923856100000000,  0.9490949600000000 ]
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     coordinates: [  0.3785402800000000,  0.4923856100000000,  0.5509050400000000 ]
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   - symbol: O  # 33
     coordinates: [  0.7381850100000000,  0.1502527000000000,  0.4541556500000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.2618149900000000,  0.6502527000000000,  0.0458443500000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.2618149900000000,  0.8497473000000000,  0.5458443500000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.7381850100000000,  0.3497473000000000,  0.9541556500000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.1004846500000000,  0.5033752200000000,  0.1135195100000000 ]
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     coordinates: [  0.8995153500000000,  0.4966247800000000,  0.8864804900000000 ]
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     coordinates: [  0.1004846500000000,  0.9966247800000000,  0.6135195100000000 ]
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     coordinates: [  0.9748057100000000,  0.7329174700000000,  0.5316280500000000 ]
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     coordinates: [  0.9748057100000000,  0.7670825300000000,  0.0316280500000000 ]
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     coordinates: [  0.0251942900000000,  0.2670825300000000,  0.4683719500000000 ]
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   - symbol: O  # 46
     coordinates: [  0.2589178600000000,  0.7297882000000000,  0.6777284900000000 ]
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   - symbol: O  # 47
     coordinates: [  0.2589178600000000,  0.7702118000000000,  0.1777284900000000 ]
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   - symbol: O  # 48
     coordinates: [  0.5703412900000000,  0.7746781000000000,  0.5054292800000000 ]
     mass: 15.999400
   - symbol: Na # 49
     coordinates: [  0.2064918100000000,  0.0304889400000000,  0.4340056300000000 ]
     mass: 22.989769
   - symbol: Na # 50
     coordinates: [  0.7935081899999999,  0.5304889400000000,  0.0659943700000000 ]
     mass: 22.989769
   - symbol: Na # 51
     coordinates: [  0.7935081899999999,  0.9695110600000000,  0.5659943700000000 ]
     mass: 22.989769
   - symbol: Na # 52
     coordinates: [  0.2064918100000000,  0.4695110600000000,  0.9340056300000000 ]
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   - symbol: Na # 53
     coordinates: [  0.8555102999999999,  0.9675773700000000,  0.0922659500000000 ]
     mass: 22.989769
   - symbol: Na # 54
     coordinates: [  0.1444897000000000,  0.4675773700000000,  0.4077340500000000 ]
     mass: 22.989769
   - symbol: Na # 55
     coordinates: [  0.1444897000000000,  0.0324226300000000,  0.9077340500000000 ]
     mass: 22.989769
   - symbol: Na # 56
     coordinates: [  0.8555102999999999,  0.5324226300000000,  0.5922659500000000 ]
     mass: 22.989769
   - symbol: Na # 57
     coordinates: [  0.4941850200000000,  0.9643338900000000,  0.2525817800000000 ]
     mass: 22.989769
   - symbol: Na # 58
     coordinates: [  0.5058149800000000,  0.4643338900000000,  0.2474182200000000 ]
     mass: 22.989769
   - symbol: Na # 59
     coordinates: [  0.5058149800000000,  0.0356661100000000,  0.7474182200000000 ]
     mass: 22.989769
   - symbol: Na # 60
     coordinates: [  0.4941850200000000,  0.5356661100000000,  0.7525817800000000 ]
     mass: 22.989769
   - symbol: P  # 61
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     coordinates: [  0.8504710900000000,  0.3269050800000000,  0.9082623500000000 ]
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   - symbol: P  # 72
     coordinates: [  0.1495289100000000,  0.8269050800000000,  0.5917376500000000 ]
     mass: 30.973762
   - symbol: Zn # 73
     coordinates: [  0.8189583900000000,  0.2796444100000000,  0.2349073600000000 ]
     mass: 65.409000
   - symbol: Zn # 74
     coordinates: [  0.1810416100000000,  0.7796444100000000,  0.2650926400000000 ]
     mass: 65.409000
   - symbol: Zn # 75
     coordinates: [  0.1810416100000000,  0.7203555900000000,  0.7650926400000000 ]
     mass: 65.409000
   - symbol: Zn # 76
     coordinates: [  0.8189583900000000,  0.2203555900000000,  0.7349073600000000 ]
     mass: 65.409000
   - symbol: Zn # 77
     coordinates: [  0.4695434800000000,  0.7856971200000000,  0.0790538200000000 ]
     mass: 65.409000
   - symbol: Zn # 78
     coordinates: [  0.5304565200000000,  0.2856971200000000,  0.4209461800000000 ]
     mass: 65.409000
   - symbol: Zn # 79
     coordinates: [  0.5304565200000000,  0.2143028800000000,  0.9209461799999999 ]
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     coordinates: [  0.1556861400000000,  0.2813693800000000,  0.0928105000000000 ]
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   - symbol: Zn # 82
     coordinates: [  0.8443138600000000,  0.7813693800000000,  0.4071895000000000 ]
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   - symbol: Zn # 83
     coordinates: [  0.8443138600000000,  0.7186306200000000,  0.9071895000000000 ]
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   - symbol: Zn # 84
     coordinates: [  0.1556861400000000,  0.2186306200000000,  0.5928105000000000 ]
     mass: 65.409000
   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
   - 71
   - 72
   - 73
   - 74
   - 75
   - 76
   - 77
   - 78
   - 79
   - 80
   - 81
   - 82
   - 83
   - 84

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