Materials id 21713 / K2In3CuSe6 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-21713-20180417.tar.lzma <./mp-21713-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-21713/ <https://www.materialsproject.org/materials/mp-21713/>`_

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

.. image:: mp-21713-band.png

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

.. image:: mp-21713-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-21713-tprops.png

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

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

::

   lattice:
   - [    11.4490359399999999,     0.0000000000000000,    -0.0292915900000000 ] # a
   - [     0.0000000000000000,    11.4533169800000003,     0.0000000000000000 ] # b
   - [    -2.8926751300000002,     0.0000000000000000,    21.2316718299999998 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.5609390100000000,  0.8321171200000000,  0.5810223900000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.4390609900000000,  0.8321171200000000,  0.9189776100000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.4390609900000000,  0.1678828800000000,  0.4189776100000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.5609390100000000,  0.1678828800000000,  0.0810223900000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.8521567200000000,  0.0413713000000000,  0.5809430200000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.1478432800000000,  0.0413713000000000,  0.9190569800000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.1478432800000000,  0.9586287000000000,  0.4190569800000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.8521567200000000,  0.9586287000000000,  0.0809430200000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.0609390100000000,  0.3321171200000000,  0.5810223900000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.9390609900000000,  0.3321171200000000,  0.9189776100000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.9390609900000000,  0.6678828800000000,  0.4189776100000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.0609390100000000,  0.6678828800000000,  0.0810223900000000 ]
     mass: 39.098300
   - symbol: K  # 13
     coordinates: [  0.3521567200000000,  0.5413713000000000,  0.5809430200000000 ]
     mass: 39.098300
   - symbol: K  # 14
     coordinates: [  0.6478432800000000,  0.5413713000000000,  0.9190569800000000 ]
     mass: 39.098300
   - symbol: K  # 15
     coordinates: [  0.6478432800000000,  0.4586287000000000,  0.4190569800000000 ]
     mass: 39.098300
   - symbol: K  # 16
     coordinates: [  0.3521567200000000,  0.4586287000000000,  0.0809430200000000 ]
     mass: 39.098300
   - symbol: Cu # 17
     coordinates: [  0.2499272100000000,  0.1867043100000000,  0.7499892200000000 ]
     mass: 63.546000
   - symbol: Cu # 18
     coordinates: [  0.7500727900000000,  0.1867043100000000,  0.7500107800000000 ]
     mass: 63.546000
   - symbol: Cu # 19
     coordinates: [  0.7500727900000000,  0.8132956900000000,  0.2500107800000000 ]
     mass: 63.546000
   - symbol: Cu # 20
     coordinates: [  0.2499272100000000,  0.8132956900000000,  0.2499892200000000 ]
     mass: 63.546000
   - symbol: Cu # 21
     coordinates: [  0.7499272100000000,  0.6867043100000000,  0.7499892200000000 ]
     mass: 63.546000
   - symbol: Cu # 22
     coordinates: [  0.2500727900000000,  0.6867043100000000,  0.7500107800000000 ]
     mass: 63.546000
   - symbol: Cu # 23
     coordinates: [  0.2500727900000000,  0.3132956900000000,  0.2500107800000000 ]
     mass: 63.546000
   - symbol: Cu # 24
     coordinates: [  0.7499272100000000,  0.3132956900000000,  0.2499892200000000 ]
     mass: 63.546000
   - symbol: Se # 25
     coordinates: [  0.1038292200000000,  0.9194984899999999,  0.1801985300000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.8961707799999999,  0.9194984899999999,  0.3198014700000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.8961707799999999,  0.0805015100000000,  0.8198014700000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.1038292200000000,  0.0805015100000000,  0.6801985300000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.3605511300000000,  0.2072669300000000,  0.1802942700000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.6394488699999999,  0.2072669300000000,  0.3197057300000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.6394488699999999,  0.7927330700000000,  0.8197057300000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.3605511300000000,  0.7927330700000000,  0.6802942700000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.6625263500000000,  0.6851470300000000,  0.3187565200000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.3374736500000000,  0.6851470300000000,  0.1812434800000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.3374736500000000,  0.3148529700000000,  0.6812434800000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.6625263500000000,  0.3148529700000000,  0.8187565200000000 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.5570509200000000,  0.6749618500000000,  0.0412296500000000 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.4429490800000000,  0.6749618500000000,  0.4587703500000000 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.4429490800000000,  0.3250381500000000,  0.9587703500000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.5570509200000000,  0.3250381500000000,  0.5412296500000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.3731837400000000,  0.9410070400000000,  0.3188337500000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.6268162600000000,  0.9410070400000000,  0.1811662500000000 ]
     mass: 78.960000
   - symbol: Se # 43
     coordinates: [  0.6268162600000000,  0.0589929600000000,  0.6811662500000000 ]
     mass: 78.960000
   - symbol: Se # 44
     coordinates: [  0.3731837400000000,  0.0589929600000000,  0.8188337500000000 ]
     mass: 78.960000
   - symbol: Se # 45
     coordinates: [  0.3352248100000000,  0.9516008900000000,  0.0412302300000000 ]
     mass: 78.960000
   - symbol: Se # 46
     coordinates: [  0.6647751900000000,  0.9516008900000000,  0.4587697700000000 ]
     mass: 78.960000
   - symbol: Se # 47
     coordinates: [  0.6647751900000000,  0.0483991100000000,  0.9587697700000000 ]
     mass: 78.960000
   - symbol: Se # 48
     coordinates: [  0.3352248100000000,  0.0483991100000000,  0.5412302300000000 ]
     mass: 78.960000
   - symbol: Se # 49
     coordinates: [  0.6038292200000001,  0.4194984900000000,  0.1801985300000000 ]
     mass: 78.960000
   - symbol: Se # 50
     coordinates: [  0.3961707800000000,  0.4194984900000000,  0.3198014700000000 ]
     mass: 78.960000
   - symbol: Se # 51
     coordinates: [  0.3961707800000000,  0.5805015100000001,  0.8198014700000000 ]
     mass: 78.960000
   - symbol: Se # 52
     coordinates: [  0.6038292200000001,  0.5805015100000001,  0.6801985300000000 ]
     mass: 78.960000
   - symbol: Se # 53
     coordinates: [  0.8605511300000001,  0.7072669300000000,  0.1802942700000000 ]
     mass: 78.960000
   - symbol: Se # 54
     coordinates: [  0.1394488700000000,  0.7072669300000000,  0.3197057300000000 ]
     mass: 78.960000
   - symbol: Se # 55
     coordinates: [  0.1394488700000000,  0.2927330700000000,  0.8197057300000000 ]
     mass: 78.960000
   - symbol: Se # 56
     coordinates: [  0.8605511300000001,  0.2927330700000000,  0.6802942700000000 ]
     mass: 78.960000
   - symbol: Se # 57
     coordinates: [  0.1625263500000000,  0.1851470300000000,  0.3187565200000000 ]
     mass: 78.960000
   - symbol: Se # 58
     coordinates: [  0.8374736500000000,  0.1851470300000000,  0.1812434800000000 ]
     mass: 78.960000
   - symbol: Se # 59
     coordinates: [  0.8374736500000000,  0.8148529700000000,  0.6812434800000000 ]
     mass: 78.960000
   - symbol: Se # 60
     coordinates: [  0.1625263500000000,  0.8148529700000000,  0.8187565200000000 ]
     mass: 78.960000
   - symbol: Se # 61
     coordinates: [  0.0570509200000000,  0.1749618500000000,  0.0412296500000000 ]
     mass: 78.960000
   - symbol: Se # 62
     coordinates: [  0.9429490800000000,  0.1749618500000000,  0.4587703500000000 ]
     mass: 78.960000
   - symbol: Se # 63
     coordinates: [  0.9429490800000000,  0.8250381500000000,  0.9587703500000000 ]
     mass: 78.960000
   - symbol: Se # 64
     coordinates: [  0.0570509200000000,  0.8250381500000000,  0.5412296500000000 ]
     mass: 78.960000
   - symbol: Se # 65
     coordinates: [  0.8731837400000000,  0.4410070400000000,  0.3188337500000000 ]
     mass: 78.960000
   - symbol: Se # 66
     coordinates: [  0.1268162600000000,  0.4410070400000000,  0.1811662500000000 ]
     mass: 78.960000
   - symbol: Se # 67
     coordinates: [  0.1268162600000000,  0.5589929600000000,  0.6811662500000000 ]
     mass: 78.960000
   - symbol: Se # 68
     coordinates: [  0.8731837400000000,  0.5589929600000000,  0.8188337500000000 ]
     mass: 78.960000
   - symbol: Se # 69
     coordinates: [  0.8352248100000000,  0.4516008900000000,  0.0412302300000000 ]
     mass: 78.960000
   - symbol: Se # 70
     coordinates: [  0.1647751900000000,  0.4516008900000000,  0.4587697700000000 ]
     mass: 78.960000
   - symbol: Se # 71
     coordinates: [  0.1647751900000000,  0.5483991100000000,  0.9587697700000000 ]
     mass: 78.960000
   - symbol: Se # 72
     coordinates: [  0.8352248100000000,  0.5483991100000000,  0.5412302300000000 ]
     mass: 78.960000
   - symbol: In # 73
     coordinates: [  0.2156951400000000,  0.9364241500000000,  0.6164582300000000 ]
     mass: 114.818000
   - symbol: In # 74
     coordinates: [  0.7843048600000000,  0.9364241500000000,  0.8835417700000000 ]
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   - symbol: In # 75
     coordinates: [  0.7843048600000000,  0.0635758500000000,  0.3835417700000000 ]
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   - symbol: In # 76
     coordinates: [  0.2156951400000000,  0.0635758500000000,  0.1164582300000000 ]
     mass: 114.818000
   - symbol: In # 77
     coordinates: [  0.5345261600000000,  0.1868580300000000,  0.8828660500000000 ]
     mass: 114.818000
   - symbol: In # 78
     coordinates: [  0.4654738400000000,  0.1868580300000000,  0.6171339500000000 ]
     mass: 114.818000
   - symbol: In # 79
     coordinates: [  0.4654738400000000,  0.8131419700000000,  0.1171339500000000 ]
     mass: 114.818000
   - symbol: In # 80
     coordinates: [  0.5345261600000000,  0.8131419700000000,  0.3828660500000000 ]
     mass: 114.818000
   - symbol: In # 81
     coordinates: [  0.5000000000000000,  0.9376704500000000,  0.7500000000000000 ]
     mass: 114.818000
   - symbol: In # 82
     coordinates: [  0.5000000000000000,  0.0623295500000000,  0.2500000000000000 ]
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   - symbol: In # 84
     coordinates: [  0.5000000000000000,  0.5639581100000000,  0.2500000000000000 ]
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     coordinates: [  0.7156951400000000,  0.5635758500000000,  0.1164582300000000 ]
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     coordinates: [  0.0345261600000000,  0.6868580300000000,  0.8828660500000000 ]
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     mass: 114.818000
   - symbol: In # 95
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     mass: 114.818000
   - symbol: In # 96
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     mass: 114.818000
   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
   - 85
   - 86
   - 87
   - 88
   - 89
   - 90
   - 91
   - 92
   - 93
   - 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