Materials id 20310 / LiInSe2 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-20310-20180417.tar.lzma <./mp-20310-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-20310/ <https://www.materialsproject.org/materials/mp-20310/>`_

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

.. image:: mp-20310-band.png

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

.. image:: mp-20310-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-20310-tprops.png

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

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

::

   lattice:
   - [     7.1994208700000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.4797778200000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.8084196600000002 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.5874399500000000,  0.3771216500000000,  0.0008269700000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.4125600500000000,  0.6228783500000000,  0.5008269700000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.9125600500000000,  0.8771216500000000,  0.5008269700000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.0874399500000000,  0.1228783500000000,  0.0008269700000000 ]
     mass: 6.941000
   - symbol: Se # 5
     coordinates: [  0.0792946600000000,  0.6304563900000000,  0.6165664700000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.9207053400000000,  0.3695436100000000,  0.1165664700000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.4207053400000000,  0.1304563900000000,  0.1165664700000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.5792946600000000,  0.8695436100000000,  0.6165664700000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.4189504800000000,  0.6217847600000000,  0.1274165900000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.5810495200000000,  0.3782152400000000,  0.6274165900000001 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.0810495200000000,  0.1217847600000000,  0.6274165900000001 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.9189504800000000,  0.8782152400000000,  0.1274165900000000 ]
     mass: 78.960000
   - symbol: In # 13
     coordinates: [  0.5803082800000000,  0.8745096400000000,  0.9979899500000000 ]
     mass: 114.818000
   - symbol: In # 14
     coordinates: [  0.4196917200000000,  0.1254903600000000,  0.4979899500000000 ]
     mass: 114.818000
   - symbol: In # 15
     coordinates: [  0.9196917200000000,  0.3745096400000000,  0.4979899500000000 ]
     mass: 114.818000
   - symbol: In # 16
     coordinates: [  0.0803082800000000,  0.6254903600000000,  0.9979899500000000 ]
     mass: 114.818000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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