Materials id 6844 / KLi3Si12(SnO15)2 / P6/mcc (192)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6/mcc (192) / -P 6 2c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6844-20180417.tar.lzma <./mp-6844-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6844/ <https://www.materialsproject.org/materials/mp-6844/>`_

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

.. image:: mp-6844-band.png

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

.. image:: mp-6844-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6844-tprops.png

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

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

::

   lattice:
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   - [    -5.0468928300000000,     8.7414748000000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    14.3292861699999996 ] # c
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     mass: 6.941000
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     mass: 6.941000
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     mass: 15.999400
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     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.6539097800000000,  0.1575241700000000,  0.3275792900000000 ]
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     coordinates: [  0.9428282000000000,  0.7207075600000000,  0.8637946600000000 ]
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     coordinates: [  0.0571718000000000,  0.2792924400000000,  0.8637946600000000 ]
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     coordinates: [  0.2221206400000000,  0.9428282000000000,  0.8637946600000000 ]
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   - symbol: O  # 54
     coordinates: [  0.2792924400000000,  0.0571718000000000,  0.6362053400000000 ]
     mass: 15.999400
   - symbol: O  # 55
     coordinates: [  0.9428282000000000,  0.2221206400000000,  0.6362053400000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.2792924400000000,  0.2221206400000000,  0.8637946600000000 ]
     mass: 15.999400
   - symbol: O  # 57
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     mass: 15.999400
   - symbol: O  # 58
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   - symbol: O  # 66
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   - symbol: Si # 67
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   - symbol: Si # 68
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   - symbol: Si # 69
     coordinates: [  0.7617356000000000,  0.6444401300000000,  0.1103108600000000 ]
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   - symbol: Si # 70
     coordinates: [  0.2382644000000000,  0.3555598700000000,  0.1103108600000000 ]
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   - symbol: Si # 71
     coordinates: [  0.6444401300000000,  0.7617356000000000,  0.3896891400000000 ]
     mass: 28.085500
   - symbol: Si # 72
     coordinates: [  0.1172954800000000,  0.7617356000000000,  0.1103108600000000 ]
     mass: 28.085500
   - symbol: Si # 73
     coordinates: [  0.6444401300000000,  0.8827045200000000,  0.1103108600000000 ]
     mass: 28.085500
   - symbol: Si # 74
     coordinates: [  0.7617356000000000,  0.1172954800000000,  0.3896891400000000 ]
     mass: 28.085500
   - symbol: Si # 75
     coordinates: [  0.8827045200000000,  0.6444401300000000,  0.3896891400000000 ]
     mass: 28.085500
   - symbol: Si # 76
     coordinates: [  0.1172954800000000,  0.3555598700000000,  0.3896891400000000 ]
     mass: 28.085500
   - symbol: Si # 77
     coordinates: [  0.2382644000000000,  0.8827045200000000,  0.3896891400000000 ]
     mass: 28.085500
   - symbol: Si # 78
     coordinates: [  0.3555598700000000,  0.2382644000000000,  0.3896891400000000 ]
     mass: 28.085500
   - symbol: Si # 79
     coordinates: [  0.1172954800000000,  0.7617356000000000,  0.8896891400000000 ]
     mass: 28.085500
   - symbol: Si # 80
     coordinates: [  0.6444401300000000,  0.8827045200000000,  0.8896891400000000 ]
     mass: 28.085500
   - symbol: Si # 81
     coordinates: [  0.2382644000000000,  0.3555598700000000,  0.8896891400000000 ]
     mass: 28.085500
   - symbol: Si # 82
     coordinates: [  0.6444401300000000,  0.7617356000000000,  0.6103108600000000 ]
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     coordinates: [  0.3555598700000000,  0.2382644000000000,  0.6103108600000000 ]
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     coordinates: [  0.8827045200000000,  0.2382644000000000,  0.8896891400000000 ]
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   - symbol: Si # 87
     coordinates: [  0.1172954800000000,  0.3555598700000000,  0.6103108600000000 ]
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   - symbol: Si # 88
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   - symbol: Si # 89
     coordinates: [  0.7617356000000000,  0.1172954800000000,  0.6103108600000000 ]
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   - symbol: Si # 90
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   - symbol: K  # 91
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     mass: 39.098300
   - symbol: K  # 92
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     mass: 39.098300
   - symbol: Sn # 93
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     mass: 118.710000
   - symbol: Sn # 94
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     mass: 118.710000
   - symbol: Sn # 95
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   - symbol: Sn # 96
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     mass: 118.710000
   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
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   - 81
   - 82
   - 83
   - 84
   - 85
   - 86
   - 87
   - 88
   - 89
   - 90
   - 91
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   - 94
   - 95
   - 96

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