Materials id 16964 / SiO2 / Cmc2_1 (36)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 24
- Phonon raw data: :download:`mp-16964-20180417.tar.lzma <./mp-16964-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16964/ <https://www.materialsproject.org/materials/mp-16964/>`_

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

.. image:: mp-16964-band.png

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

.. image:: mp-16964-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16964-tprops.png

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

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

::

   lattice:
   - [    13.9988891300000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    17.5967384100000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.0867004400000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7285173000000000,  0.8788153399999999,  0.5210595000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2714827000000000,  0.1211846600000000,  0.0210595000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2714827000000000,  0.8788153399999999,  0.5210595000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7285173000000000,  0.1211846600000000,  0.0210595000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0930555500000000,  0.0702552800000000,  0.0587117200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9069444500000000,  0.9297447200000000,  0.5587117200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9069444500000000,  0.0702552800000000,  0.0587117200000000 ]
     mass: 15.999400
   - symbol: O  # 8
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     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0000000000000000,  0.1942161300000000,  0.9094089400000001 ]
     mass: 15.999400
   - symbol: O  # 10
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     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0932793100000000,  0.2781426200000000,  0.5664310400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9067206900000000,  0.7218573800000000,  0.0664310400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.0000000000000000,  0.8461783700000000,  0.9093856900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0000000000000000,  0.1538216300000000,  0.4093856900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2286193700000000,  0.7424263900000000,  0.7139912200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7713806300000000,  0.2575736100000000,  0.2139912200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.7713806300000000,  0.7424263900000000,  0.7139912200000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2286193700000000,  0.2575736100000000,  0.2139912200000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2288355200000000,  0.9804623800000000,  0.8803448699999999 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7711644800000000,  0.0195376200000000,  0.3803448700000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7711644800000000,  0.9804623800000000,  0.8803448699999999 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2288355200000000,  0.0195376200000000,  0.3803448700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0932793100000000,  0.7218573800000000,  0.0664310400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.9067206900000000,  0.2781426200000000,  0.5664310400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.2285173000000000,  0.3788153400000000,  0.5210595000000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.7714827000000000,  0.6211846600000001,  0.0210595000000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.7714827000000000,  0.3788153400000000,  0.5210595000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.2285173000000000,  0.6211846600000001,  0.0210595000000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.5930555500000000,  0.5702552800000000,  0.0587117200000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.4069444500000000,  0.4297447200000000,  0.5587117200000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.4069444500000000,  0.5702552800000000,  0.0587117200000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.5930555500000000,  0.4297447200000000,  0.5587117200000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.5000000000000000,  0.6942161300000000,  0.9094089400000001 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.5000000000000000,  0.3057838700000000,  0.4094089400000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.5932793100000000,  0.7781426200000000,  0.5664310400000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.4067206900000000,  0.2218573800000000,  0.0664310400000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.5000000000000000,  0.3461783700000000,  0.9093856900000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.5000000000000000,  0.6538216300000000,  0.4093856900000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.7286193700000000,  0.2424263900000000,  0.7139912200000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.2713806300000000,  0.7575736100000000,  0.2139912200000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.2713806300000000,  0.2424263900000000,  0.7139912200000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.7286193700000000,  0.7575736100000000,  0.2139912200000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.7288355200000000,  0.4804623800000000,  0.8803448699999999 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.2711644800000000,  0.5195376200000000,  0.3803448700000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.2711644800000000,  0.4804623800000000,  0.8803448699999999 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.7288355200000000,  0.5195376200000000,  0.3803448700000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.5932793100000000,  0.2218573800000000,  0.0664310400000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.4067206900000000,  0.7781426200000000,  0.5664310400000000 ]
     mass: 15.999400
   - symbol: Si # 49
     coordinates: [  0.2057277900000000,  0.2890096700000000,  0.5066499500000000 ]
     mass: 28.085500
   - symbol: Si # 50
     coordinates: [  0.7942722100000000,  0.7109903300000000,  0.0066499500000000 ]
     mass: 28.085500
   - symbol: Si # 51
     coordinates: [  0.7942722100000000,  0.2890096700000000,  0.5066499500000000 ]
     mass: 28.085500
   - symbol: Si # 52
     coordinates: [  0.2057277900000000,  0.7109903300000000,  0.0066499500000000 ]
     mass: 28.085500
   - symbol: Si # 53
     coordinates: [  0.2051397100000000,  0.0484745800000000,  0.0851487300000000 ]
     mass: 28.085500
   - symbol: Si # 54
     coordinates: [  0.7948602900000000,  0.9515254200000000,  0.5851487300000000 ]
     mass: 28.085500
   - symbol: Si # 55
     coordinates: [  0.7948602900000000,  0.0484745800000000,  0.0851487300000000 ]
     mass: 28.085500
   - symbol: Si # 56
     coordinates: [  0.2051397100000000,  0.9515254200000000,  0.5851487300000000 ]
     mass: 28.085500
   - symbol: Si # 57
     coordinates: [  0.0000000000000000,  0.2257259200000000,  0.6100339600000000 ]
     mass: 28.085500
   - symbol: Si # 58
     coordinates: [  0.0000000000000000,  0.7742740800000000,  0.1100339600000000 ]
     mass: 28.085500
   - symbol: Si # 59
     coordinates: [  0.0000000000000000,  0.1224733600000000,  0.1092973200000000 ]
     mass: 28.085500
   - symbol: Si # 60
     coordinates: [  0.0000000000000000,  0.8775266400000000,  0.6092973200000000 ]
     mass: 28.085500
   - symbol: Si # 61
     coordinates: [  0.7057277900000000,  0.7890096700000000,  0.5066499500000000 ]
     mass: 28.085500
   - symbol: Si # 62
     coordinates: [  0.2942722100000000,  0.2109903300000000,  0.0066499500000000 ]
     mass: 28.085500
   - symbol: Si # 63
     coordinates: [  0.2942722100000000,  0.7890096700000000,  0.5066499500000000 ]
     mass: 28.085500
   - symbol: Si # 64
     coordinates: [  0.7057277900000000,  0.2109903300000000,  0.0066499500000000 ]
     mass: 28.085500
   - symbol: Si # 65
     coordinates: [  0.7051397100000000,  0.5484745800000000,  0.0851487300000000 ]
     mass: 28.085500
   - symbol: Si # 66
     coordinates: [  0.2948602900000000,  0.4515254200000000,  0.5851487300000000 ]
     mass: 28.085500
   - symbol: Si # 67
     coordinates: [  0.2948602900000000,  0.5484745800000000,  0.0851487300000000 ]
     mass: 28.085500
   - symbol: Si # 68
     coordinates: [  0.7051397100000000,  0.4515254200000000,  0.5851487300000000 ]
     mass: 28.085500
   - symbol: Si # 69
     coordinates: [  0.5000000000000000,  0.7257259200000000,  0.6100339600000000 ]
     mass: 28.085500
   - symbol: Si # 70
     coordinates: [  0.5000000000000000,  0.2742740800000000,  0.1100339600000000 ]
     mass: 28.085500
   - symbol: Si # 71
     coordinates: [  0.5000000000000000,  0.6224733600000000,  0.1092973200000000 ]
     mass: 28.085500
   - symbol: Si # 72
     coordinates: [  0.5000000000000000,  0.3775266400000000,  0.6092973200000000 ]
     mass: 28.085500
   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

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