Materials id 18132 / K4SnSe4 / 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-18132-20180417.tar.lzma <./mp-18132-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18132/ <https://www.materialsproject.org/materials/mp-18132/>`_

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

.. image:: mp-18132-band.png

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

.. image:: mp-18132-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18132-tprops.png

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

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

::

   lattice:
   - [    14.4783129400000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.3121788199999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.2982172199999997 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.4185870700000000,  0.2500000000000000,  0.9869863900000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.0814129300000000,  0.7500000000000000,  0.4869863900000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.5814129300000000,  0.7500000000000000,  0.0130136100000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.9185870700000000,  0.2500000000000000,  0.5130136100000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.2734313500000000,  0.5486883299999999,  0.8384865800000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.2265686500000000,  0.4513116700000000,  0.3384865800000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.7265686500000000,  0.0486883300000000,  0.1615134200000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.7734313500000000,  0.9513116700000001,  0.6615134200000000 ]
     mass: 39.098300
   - symbol: K  # 13
     coordinates: [  0.7265686500000000,  0.4513116700000000,  0.1615134200000000 ]
     mass: 39.098300
   - symbol: K  # 14
     coordinates: [  0.7734313500000000,  0.5486883299999999,  0.6615134200000000 ]
     mass: 39.098300
   - symbol: K  # 15
     coordinates: [  0.2734313500000000,  0.9513116700000001,  0.8384865800000000 ]
     mass: 39.098300
   - symbol: K  # 16
     coordinates: [  0.2265686500000000,  0.0486883300000000,  0.3384865800000000 ]
     mass: 39.098300
   - symbol: Se # 17
     coordinates: [  0.8248415100000001,  0.7500000000000000,  0.9588260199999999 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.3248415100000000,  0.7500000000000000,  0.5411739800000001 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.6751584899999999,  0.2500000000000000,  0.4588260200000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.1751584900000000,  0.2500000000000000,  0.0411739800000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.0810544600000000,  0.0497393100000000,  0.6401666700000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.4189455400000000,  0.9502606900000000,  0.1401666700000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.9189455399999999,  0.5497393100000000,  0.3598333300000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.5810544600000001,  0.4502606900000000,  0.8598333300000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.9189455399999999,  0.9502606900000000,  0.3598333300000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.5810544600000001,  0.0497393100000000,  0.8598333300000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.0810544600000000,  0.4502606900000000,  0.6401666700000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.4189455400000000,  0.5497393100000000,  0.1401666700000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.3280874100000000,  0.2500000000000000,  0.6144705800000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.1719125900000000,  0.7500000000000000,  0.1144705800000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.6719125900000000,  0.7500000000000000,  0.3855294200000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.8280874100000000,  0.2500000000000000,  0.8855294200000000 ]
     mass: 78.960000
   - symbol: Sn # 33
     coordinates: [  0.6650751100000000,  0.2500000000000000,  0.7657519000000000 ]
     mass: 118.710000
   - symbol: Sn # 34
     coordinates: [  0.3349248900000000,  0.7500000000000000,  0.2342481000000000 ]
     mass: 118.710000
   - symbol: Sn # 35
     coordinates: [  0.1650751100000000,  0.2500000000000000,  0.7342481000000000 ]
     mass: 118.710000
   - symbol: Sn # 36
     coordinates: [  0.8349248900000000,  0.7500000000000000,  0.2657519000000000 ]
     mass: 118.710000
   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

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