Materials id 4321 / MgSiO3 / 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-4321-20180417.tar.lzma <./mp-4321-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4321/ <https://www.materialsproject.org/materials/mp-4321/>`_

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

.. image:: mp-4321-band.png

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

.. image:: mp-4321-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4321-tprops.png

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

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

::

   lattice:
   - [     9.3999783200000007,     0.0000000000000000,     0.0640132300000000 ] # a
   - [     0.0000000000000000,     8.8359389600000000,     0.0000000000000000 ] # b
   - [    -1.0883940800000000,     0.0000000000000000,     4.8846930300000002 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1461077700000000,  0.4410837400000000,  0.0808504100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8538922300000000,  0.4410837400000000,  0.4191495900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8538922300000000,  0.5589162600000001,  0.9191495900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1461077700000000,  0.5589162600000001,  0.5808504100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1209546100000000,  0.2648711000000000,  0.6317283600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8790453900000000,  0.2648711000000000,  0.8682716400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8790453900000000,  0.7351289000000000,  0.3682716400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1209546100000000,  0.7351289000000000,  0.1317283600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3788479400000000,  0.5916155600000000,  0.3594592800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6211520600000000,  0.5916155600000000,  0.1405407200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6211520600000000,  0.4083844400000000,  0.6405407200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3788479400000000,  0.4083844400000000,  0.8594592800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6461077700000000,  0.9410837399999999,  0.0808504100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3538922300000000,  0.9410837399999999,  0.4191495900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3538922300000000,  0.0589162600000000,  0.9191495900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6461077700000000,  0.0589162600000000,  0.5808504100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6209546100000000,  0.7648711000000000,  0.6317283600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3790453900000000,  0.7648711000000000,  0.8682716400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3790453900000000,  0.2351289000000000,  0.3682716400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6209546100000000,  0.2351289000000000,  0.1317283600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8788479400000000,  0.0916155600000000,  0.3594592800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1211520600000000,  0.0916155600000000,  0.1405407200000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.1211520600000000,  0.9083844400000000,  0.6405407200000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8788479400000000,  0.9083844400000000,  0.8594592800000000 ]
     mass: 15.999400
   - symbol: Mg # 25
     coordinates: [  0.0000000000000000,  0.9047044200000000,  0.2500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 26
     coordinates: [  0.0000000000000000,  0.0952955800000000,  0.7500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 27
     coordinates: [  0.0000000000000000,  0.2729284900000000,  0.2500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 28
     coordinates: [  0.0000000000000000,  0.7270715100000000,  0.7500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 29
     coordinates: [  0.5000000000000000,  0.4047044200000000,  0.2500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 30
     coordinates: [  0.5000000000000000,  0.5952955800000000,  0.7500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 31
     coordinates: [  0.5000000000000000,  0.7729284900000000,  0.2500000000000000 ]
     mass: 24.305000
   - symbol: Mg # 32
     coordinates: [  0.5000000000000000,  0.2270715100000000,  0.7500000000000000 ]
     mass: 24.305000
   - symbol: Si # 33
     coordinates: [  0.2016564300000000,  0.5908977900000000,  0.2863867500000000 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.7983435700000000,  0.5908977900000000,  0.2136132500000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.7983435700000000,  0.4091022100000000,  0.7136132500000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.2016564300000000,  0.4091022100000000,  0.7863867500000000 ]
     mass: 28.085500
   - symbol: Si # 37
     coordinates: [  0.7016564300000000,  0.0908977900000000,  0.2863867500000000 ]
     mass: 28.085500
   - symbol: Si # 38
     coordinates: [  0.2983435700000000,  0.0908977900000000,  0.2136132500000000 ]
     mass: 28.085500
   - symbol: Si # 39
     coordinates: [  0.2983435700000000,  0.9091022100000000,  0.7136132500000000 ]
     mass: 28.085500
   - symbol: Si # 40
     coordinates: [  0.7016564300000000,  0.9091022100000000,  0.7863867500000000 ]
     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

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