Materials id 12787 / SiO2 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 12
- Phonon raw data: :download:`mp-12787-20180417.tar.lzma <./mp-12787-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12787/ <https://www.materialsproject.org/materials/mp-12787/>`_

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

.. image:: mp-12787-band.png

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

.. image:: mp-12787-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12787-tprops.png

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

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

::

   lattice:
   - [    13.9021809699999999,     0.0000000000000000,     0.0195688600000000 ] # a
   - [     0.0000000000000000,     4.9293769999999997,     0.0000000000000000 ] # b
   - [    -5.5316758600000000,     0.0000000000000000,     6.8442211999999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9343916900000000,  0.2200086700000000,  0.8105049300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0656083100000000,  0.2200086700000000,  0.6894950700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0656083100000000,  0.7799913300000000,  0.1894950700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9343916900000000,  0.7799913300000000,  0.3105049300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1040743000000000,  0.8367821800000000,  0.9319055700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8959257000000000,  0.8367821800000000,  0.5680944300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7870560000000000,  0.5581157000000000,  0.8096392100000001 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7129440000000000,  0.0581157000000000,  0.6903607899999999 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2129440000000000,  0.4418843000000000,  0.1903607900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2870560000000000,  0.9418843000000000,  0.3096392100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1040743000000000,  0.1632178200000000,  0.4319055700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8959257000000000,  0.1632178200000000,  0.0680944300000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4343916900000000,  0.7200086700000000,  0.8105049300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.5656083100000000,  0.7200086700000000,  0.6894950700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5656083100000000,  0.2799913300000000,  0.1894950700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4343916900000000,  0.2799913300000000,  0.3105049300000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6040743000000000,  0.3367821800000000,  0.9319055700000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3959257000000000,  0.3367821800000000,  0.5680944300000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2870560000000000,  0.0581157000000000,  0.8096392100000001 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.2129440000000000,  0.5581157000000000,  0.6903607899999999 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7129440000000000,  0.9418843000000000,  0.1903607900000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.7870560000000000,  0.4418843000000000,  0.3096392100000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6040743000000000,  0.6632178200000000,  0.4319055700000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3959257000000000,  0.6632178200000000,  0.0680944300000000 ]
     mass: 15.999400
   - symbol: Si # 25
     coordinates: [  0.1667933200000000,  0.7541271600000000,  0.1547890700000000 ]
     mass: 28.085500
   - symbol: Si # 26
     coordinates: [  0.3332066800000000,  0.2541271600000000,  0.3452109300000000 ]
     mass: 28.085500
   - symbol: Si # 27
     coordinates: [  0.8332066800000000,  0.2458728400000000,  0.8452109300000000 ]
     mass: 28.085500
   - symbol: Si # 28
     coordinates: [  0.6667933200000000,  0.7458728400000000,  0.6547890700000000 ]
     mass: 28.085500
   - symbol: Si # 29
     coordinates: [  0.0000000000000000,  0.0278783900000000,  0.7500000000000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.0000000000000000,  0.9721216100000000,  0.2500000000000000 ]
     mass: 28.085500
   - symbol: Si # 31
     coordinates: [  0.6667933200000000,  0.2541271600000000,  0.1547890700000000 ]
     mass: 28.085500
   - symbol: Si # 32
     coordinates: [  0.8332066800000000,  0.7541271600000000,  0.3452109300000000 ]
     mass: 28.085500
   - symbol: Si # 33
     coordinates: [  0.3332066800000000,  0.7458728400000000,  0.8452109300000000 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.1667933200000000,  0.2458728400000000,  0.6547890700000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.5000000000000000,  0.5278783900000000,  0.7500000000000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.5000000000000000,  0.4721216100000000,  0.2500000000000000 ]
     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

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