Materials id 14401 / NaCaPO4 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 12
- Phonon raw data: :download:`mp-14401-20180417.tar.lzma <./mp-14401-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14401/ <https://www.materialsproject.org/materials/mp-14401/>`_

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

.. image:: mp-14401-band.png

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

.. image:: mp-14401-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14401-tprops.png

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

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

::

   lattice:
   - [    20.2940766299999993,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.0895752400000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.4010913599999997 ] # c
   points:
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     coordinates: [  0.5819816799999999,  0.1925491800000000,  0.0510967100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4180183200000000,  0.8074508200000000,  0.5510967100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0819816800000000,  0.3074508200000000,  0.0510967100000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9180183200000001,  0.6925491800000000,  0.5510967100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6053547600000000,  0.1583515700000000,  0.5115566600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3946452400000000,  0.8416484300000000,  0.0115566600000000 ]
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   - symbol: O  # 7
     coordinates: [  0.1053547600000000,  0.3416484300000000,  0.5115566600000000 ]
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     coordinates: [  0.6095676100000000,  0.9395692700000000,  0.2193781500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3904323900000000,  0.0604307300000000,  0.7193781500000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1095676100000000,  0.5604307300000000,  0.2193781500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8904323900000000,  0.4395692700000000,  0.7193781500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.5015512700000000,  0.0581537500000000,  0.3368130700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.4984487300000000,  0.9418462500000000,  0.8368130700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0015512700000000,  0.4418462500000000,  0.3368130700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9984487300000000,  0.5581537500000000,  0.8368130700000000 ]
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   - symbol: O  # 22
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     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2521038600000000,  0.1902740400000000,  0.4950692100000000 ]
     mass: 15.999400
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     coordinates: [  0.7478961400000000,  0.8097259600000000,  0.9950692100000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.7747665900000000,  0.5686916000000000,  0.3366327700000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.2252334100000000,  0.4313084000000000,  0.8366327700000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.2747665900000000,  0.9313084000000000,  0.3366327700000000 ]
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     coordinates: [  0.7252334100000000,  0.0686916000000000,  0.8366327700000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6687096600000000,  0.4410520900000000,  0.2154372400000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.3312903400000000,  0.5589479100000000,  0.7154372400000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.1687096600000000,  0.0589479100000000,  0.2154372400000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.8312903400000000,  0.9410520900000000,  0.7154372400000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.9284829300000000,  0.1865575800000000,  0.0214877000000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.0715170700000000,  0.8134424200000000,  0.5214877000000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.4284829300000000,  0.3134424200000000,  0.0214877000000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.5715170700000000,  0.6865575800000000,  0.5214877000000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.6668963400000000,  0.5550430800000000,  0.7151726200000000 ]
     mass: 15.999400
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     coordinates: [  0.3331036600000000,  0.4449569200000000,  0.2151726200000000 ]
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   - symbol: O  # 39
     coordinates: [  0.1668963400000000,  0.9449569200000000,  0.7151726200000000 ]
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   - symbol: O  # 40
     coordinates: [  0.8331036600000000,  0.0550430800000000,  0.2151726200000000 ]
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   - symbol: O  # 41
     coordinates: [  0.5542369200000000,  0.4390976100000000,  0.7313453800000000 ]
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     coordinates: [  0.4457630800000000,  0.5609023900000000,  0.2313453800000000 ]
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     coordinates: [  0.0542369200000000,  0.0609023900000000,  0.7313453800000000 ]
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   - symbol: O  # 46
     coordinates: [  0.4219834500000000,  0.3337108600000000,  0.4886749700000000 ]
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   - symbol: O  # 47
     coordinates: [  0.0780165500000000,  0.8337108600000001,  0.9886749700000000 ]
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   - symbol: O  # 48
     coordinates: [  0.2478961400000000,  0.6902740400000000,  0.9950692100000000 ]
     mass: 15.999400
   - symbol: Na # 49
     coordinates: [  0.2222721200000000,  0.4257096700000000,  0.2870086900000000 ]
     mass: 22.989769
   - symbol: Na # 50
     coordinates: [  0.9438409800000001,  0.9350089200000000,  0.7360590299999999 ]
     mass: 22.989769
   - symbol: Na # 51
     coordinates: [  0.0561590200000000,  0.0649910800000000,  0.2360590300000000 ]
     mass: 22.989769
   - symbol: Na # 52
     coordinates: [  0.4438409800000000,  0.5649910800000000,  0.7360590299999999 ]
     mass: 22.989769
   - symbol: Na # 53
     coordinates: [  0.5561590199999999,  0.4350089200000000,  0.2360590300000000 ]
     mass: 22.989769
   - symbol: Na # 54
     coordinates: [  0.7777278800000000,  0.5742903300000000,  0.7870086900000000 ]
     mass: 22.989769
   - symbol: Na # 55
     coordinates: [  0.2777278800000000,  0.9257096700000000,  0.7870086900000000 ]
     mass: 22.989769
   - symbol: Na # 56
     coordinates: [  0.7222721200000000,  0.0742903300000000,  0.2870086900000000 ]
     mass: 22.989769
   - symbol: Na # 57
     coordinates: [  0.6094080100000000,  0.9246710800000000,  0.7665356000000000 ]
     mass: 22.989769
   - symbol: Na # 58
     coordinates: [  0.3905919900000000,  0.0753289200000000,  0.2665356000000000 ]
     mass: 22.989769
   - symbol: Na # 59
     coordinates: [  0.1094080100000000,  0.5753289200000000,  0.7665356000000000 ]
     mass: 22.989769
   - symbol: Na # 60
     coordinates: [  0.8905919900000000,  0.4246710800000000,  0.2665356000000000 ]
     mass: 22.989769
   - symbol: P  # 61
     coordinates: [  0.5747388200000000,  0.0876734400000000,  0.2756955600000000 ]
     mass: 30.973762
   - symbol: P  # 62
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     mass: 30.973762
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   - symbol: P  # 64
     coordinates: [  0.9072069400000000,  0.0869663800000000,  0.2408580400000000 ]
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   - symbol: P  # 65
     coordinates: [  0.7577095800000000,  0.9178546300000000,  0.7758179700000000 ]
     mass: 30.973762
   - symbol: P  # 66
     coordinates: [  0.2422904200000000,  0.0821453700000000,  0.2758179700000000 ]
     mass: 30.973762
   - symbol: P  # 67
     coordinates: [  0.5927930600000000,  0.5869663800000000,  0.7408580400000000 ]
     mass: 30.973762
   - symbol: P  # 68
     coordinates: [  0.2577095800000000,  0.5821453700000000,  0.7758179700000000 ]
     mass: 30.973762
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     coordinates: [  0.7422904200000000,  0.4178546300000000,  0.2758179700000000 ]
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     coordinates: [  0.9252611800000000,  0.5876734400000000,  0.7756955600000000 ]
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   - symbol: P  # 71
     coordinates: [  0.0747388200000000,  0.4123265600000000,  0.2756955600000000 ]
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   - symbol: P  # 72
     coordinates: [  0.4252611800000000,  0.9123265600000000,  0.7756955600000000 ]
     mass: 30.973762
   - symbol: Ca # 73
     coordinates: [  0.8344516199999999,  0.7980602600000000,  0.2962960900000000 ]
     mass: 40.078000
   - symbol: Ca # 74
     coordinates: [  0.1655483800000000,  0.2019397400000000,  0.7962960900000000 ]
     mass: 40.078000
   - symbol: Ca # 75
     coordinates: [  0.3344516200000000,  0.7019397400000000,  0.2962960900000000 ]
     mass: 40.078000
   - symbol: Ca # 76
     coordinates: [  0.6655483800000001,  0.2980602600000000,  0.7962960900000000 ]
     mass: 40.078000
   - symbol: Ca # 77
     coordinates: [  0.6683164000000000,  0.7049862500000000,  0.2735324300000000 ]
     mass: 40.078000
   - symbol: Ca # 78
     coordinates: [  0.3316836000000000,  0.2950137500000000,  0.7735324300000000 ]
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   - symbol: Ca # 79
     coordinates: [  0.1683164000000000,  0.7950137500000000,  0.2735324300000000 ]
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   - symbol: Ca # 80
     coordinates: [  0.8316836000000000,  0.2049862500000000,  0.7735324300000000 ]
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   - symbol: Ca # 81
     coordinates: [  0.5014849700000000,  0.7993865800000000,  0.2340926200000000 ]
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   - symbol: Ca # 82
     coordinates: [  0.4985150300000000,  0.2006134200000000,  0.7340926200000000 ]
     mass: 40.078000
   - symbol: Ca # 83
     coordinates: [  0.0014849700000000,  0.7006134200000000,  0.2340926200000000 ]
     mass: 40.078000
   - symbol: Ca # 84
     coordinates: [  0.9985150300000000,  0.2993865800000000,  0.7340926200000000 ]
     mass: 40.078000
   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