Materials id 8686 / Na3AsSe3 / P2_13 (198)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_13 (198) / P 2ac 2ab 3
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-8686-20180417.tar.lzma <./mp-8686-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8686/ <https://www.materialsproject.org/materials/mp-8686/>`_

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

.. image:: mp-8686-band.png

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

.. image:: mp-8686-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8686-tprops.png

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

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

::

   lattice:
   - [     8.8019163900000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.8019163900000006,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.8019163900000006 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.8236810300000000,  0.1763189700000000,  0.6763189700000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.6763189700000000,  0.8236810300000000,  0.1763189700000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.1763189700000000,  0.6763189700000000,  0.8236810300000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.3236810300000000,  0.3236810300000000,  0.3236810300000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.1855265600000000,  0.3144734400000000,  0.6855265600000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.3144734400000000,  0.6855265600000000,  0.1855265600000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.6855265600000000,  0.1855265600000000,  0.3144734400000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.8144734400000000,  0.8144734400000000,  0.8144734400000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.4181283000000000,  0.0818717000000000,  0.9181283000000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.0818717000000000,  0.9181283000000000,  0.4181283000000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.9181283000000000,  0.4181283000000000,  0.0818717000000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.5818717000000000,  0.5818717000000000,  0.5818717000000000 ]
     mass: 22.989769
   - symbol: As # 13
     coordinates: [  0.0315586100000000,  0.0315586100000000,  0.0315586100000000 ]
     mass: 74.921600
   - symbol: As # 14
     coordinates: [  0.4684413900000000,  0.9684413900000000,  0.5315586100000000 ]
     mass: 74.921600
   - symbol: As # 15
     coordinates: [  0.9684413900000000,  0.5315586100000000,  0.4684413900000000 ]
     mass: 74.921600
   - symbol: As # 16
     coordinates: [  0.5315586100000000,  0.4684413900000000,  0.9684413900000000 ]
     mass: 74.921600
   - symbol: Se # 17
     coordinates: [  0.2717183300000000,  0.3860178200000000,  0.0005703900000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7717183300000000,  0.1139821800000000, -0.0005703900000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.7282816700000000,  0.8860178200000000,  0.4994296100000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.1139821800000000, -0.0005703900000000,  0.7717183300000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.4994296100000000,  0.7282816700000000,  0.8860178200000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [ -0.0005703900000000,  0.7717183300000000,  0.1139821800000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.3860178200000000,  0.0005703900000000,  0.2717183300000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.0005703900000000,  0.2717183300000000,  0.3860178200000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.8860178200000000,  0.4994296100000000,  0.7282816700000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.6139821800000000,  0.5005703900000000,  0.2282816700000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.5005703900000000,  0.2282816700000000,  0.6139821800000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.2282816700000000,  0.6139821800000000,  0.5005703900000000 ]
     mass: 78.960000
   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