Materials id 6481 / Na2ZnSi3O8 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6481-20180417.tar.lzma <./mp-6481-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6481/ <https://www.materialsproject.org/materials/mp-6481/>`_

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

.. image:: mp-6481-band.png

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

.. image:: mp-6481-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6481-tprops.png

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

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

::

   lattice:
   - [     6.4106716700000002,     0.0000000000000000,    -0.0045871200000000 ] # a
   - [     0.0000000000000000,     8.6302616600000004,     0.0000000000000000 ] # b
   - [    -1.5764224000000000,     0.0000000000000000,     6.4933327199999997 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9223519999999999,  0.8279432100000000,  0.6133772900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0776480000000000,  0.3279432100000000,  0.3866227100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7151960100000000,  0.6624123700000000,  0.8324771300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2848039900000000,  0.1624123700000000,  0.1675228700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.4783140000000000,  0.2332800300000000,  0.5554314200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5216860000000000,  0.7332800300000000,  0.4445685800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5634758700000000,  0.0120830400000000,  0.8530217100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4365241300000000,  0.5120830400000000,  0.1469782900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7090942000000000,  0.3104288300000000,  0.9294736300000001 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2909058000000000,  0.8104288300000000,  0.0705263700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2509337000000000,  0.5193204300000001,  0.7091999300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7490663000000000,  0.0193204300000000,  0.2908000700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1317747700000000,  0.6263073400000000,  0.3132282600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8682252300000000,  0.1263073400000000,  0.6867717400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8424963000000000,  0.5322818000000000,  0.5074813600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1575037000000000,  0.0322818000000000,  0.4925186400000000 ]
     mass: 15.999400
   - symbol: Na # 17
     coordinates: [  0.0910913700000000,  0.3680407300000000,  0.9693430500000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.9089086300000000,  0.8680407300000000,  0.0306569500000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.3312791100000000,  0.8079682900000000,  0.7197341400000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.6687208900000000,  0.3079682900000000,  0.2802658600000000 ]
     mass: 22.989769
   - symbol: Si # 21
     coordinates: [  0.7476901700000000,  0.6853586500000000,  0.6039050300000000 ]
     mass: 28.085500
   - symbol: Si # 22
     coordinates: [  0.2523098300000000,  0.1853586500000000,  0.3960949700000000 ]
     mass: 28.085500
   - symbol: Si # 23
     coordinates: [  0.9087335000000000,  0.0032017700000000,  0.5119271600000000 ]
     mass: 28.085500
   - symbol: Si # 24
     coordinates: [  0.0912665000000000,  0.5032017700000000,  0.4880728400000000 ]
     mass: 28.085500
   - symbol: Si # 25
     coordinates: [  0.6476857400000000,  0.1687732400000000,  0.7676973700000000 ]
     mass: 28.085500
   - symbol: Si # 26
     coordinates: [  0.3523142600000000,  0.6687732400000000,  0.2323026300000000 ]
     mass: 28.085500
   - symbol: Zn # 27
     coordinates: [  0.5350003500000000,  0.4973102900000000,  0.8927212100000000 ]
     mass: 65.409000
   - symbol: Zn # 28
     coordinates: [  0.4649996500000000,  0.9973102900000000,  0.1072787900000000 ]
     mass: 65.409000
   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

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