Materials id 17805 / Ba2SnSe3F2 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17805-20180417.tar.lzma <./mp-17805-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17805/ <https://www.materialsproject.org/materials/mp-17805/>`_

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

.. image:: mp-17805-band.png

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

.. image:: mp-17805-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17805-tprops.png

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

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

::

   lattice:
   - [     6.3634881600000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    19.7252485399999991,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.4161337300000003 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.9985812700000000,  0.9984314700000000,  0.7544381800000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.4985812700000000,  0.5015685300000000,  0.7455618200000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.0014187300000000,  0.4984314700000000,  0.2455618200000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.9985812700000000,  0.5015685300000000,  0.7544381800000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.4985812700000000,  0.9984314700000000,  0.7455618200000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.5014187300000000,  0.4984314700000000,  0.2544381800000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.0014187300000000,  0.0015685300000000,  0.2455618200000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.5014187300000000,  0.0015685300000000,  0.2544381800000000 ]
     mass: 18.998403
   - symbol: Se # 9
     coordinates: [  0.2406974600000000,  0.1345370600000000,  0.0140590600000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.2384929300000000,  0.7500000000000000,  0.0159635000000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.2615070700000000,  0.2500000000000000,  0.5159635000000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.7615070700000000,  0.2500000000000000,  0.9840365000000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.7406974600000000,  0.3654629400000000,  0.4859409400000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.2593025400000000,  0.8654629400000000,  0.5140590600000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.7593025400000000,  0.6345370600000000,  0.9859409400000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.7593025400000000,  0.8654629400000000,  0.9859409400000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.2406974600000000,  0.3654629400000000,  0.0140590600000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7406974600000000,  0.1345370600000000,  0.4859409400000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.7384929300000000,  0.7500000000000000,  0.4840365000000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.2593025400000000,  0.6345370600000000,  0.5140590600000000 ]
     mass: 78.960000
   - symbol: Sn # 21
     coordinates: [  0.6398986800000001,  0.7500000000000000,  0.0911209700000000 ]
     mass: 118.710000
   - symbol: Sn # 22
     coordinates: [  0.1398986800000000,  0.7500000000000000,  0.4088790300000000 ]
     mass: 118.710000
   - symbol: Sn # 23
     coordinates: [  0.8601013199999999,  0.2500000000000000,  0.5911209700000000 ]
     mass: 118.710000
   - symbol: Sn # 24
     coordinates: [  0.3601013200000000,  0.2500000000000000,  0.9088790300000000 ]
     mass: 118.710000
   - symbol: Ba # 25
     coordinates: [  0.7451291100000000,  0.4269227200000000,  0.9947695800000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.2451291100000000,  0.0730772800000000,  0.5052304200000000 ]
     mass: 137.327000
   - symbol: Ba # 27
     coordinates: [  0.7548708900000000,  0.5730772800000000,  0.4947695800000000 ]
     mass: 137.327000
   - symbol: Ba # 28
     coordinates: [  0.2548708900000000,  0.9269227200000000,  0.0052304200000000 ]
     mass: 137.327000
   - symbol: Ba # 29
     coordinates: [  0.2548708900000000,  0.5730772800000000,  0.0052304200000000 ]
     mass: 137.327000
   - symbol: Ba # 30
     coordinates: [  0.7548708900000000,  0.9269227200000000,  0.4947695800000000 ]
     mass: 137.327000
   - symbol: Ba # 31
     coordinates: [  0.2451291100000000,  0.4269227200000000,  0.5052304200000000 ]
     mass: 137.327000
   - symbol: Ba # 32
     coordinates: [  0.7451291100000000,  0.0730772800000000,  0.9947695800000000 ]
     mass: 137.327000
   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

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