Materials id 23534 / KSn2I5 / I4/mcm (140)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: I4/mcm (140) / -I 4 2c
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23534-20180417.tar.lzma <./mp-23534-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23534/ <https://www.materialsproject.org/materials/mp-23534/>`_

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

.. image:: mp-23534-band.png

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

.. image:: mp-23534-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23534-tprops.png

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

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

::

   lattice:
   - [     8.6622993800000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.6622993800000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.3711729899999998 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: Sn # 5
     coordinates: [  0.8364343900000000,  0.6635656100000000,  0.5000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 6
     coordinates: [  0.3364343900000000,  0.8364343900000000,  0.5000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 7
     coordinates: [  0.6635656100000000,  0.1635656100000000,  0.5000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 8
     coordinates: [  0.1635656100000000,  0.3364343900000000,  0.5000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 9
     coordinates: [  0.3364343900000000,  0.1635656100000000,  0.0000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 10
     coordinates: [  0.8364343900000000,  0.3364343900000000,  0.0000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 11
     coordinates: [  0.1635656100000000,  0.6635656100000000,  0.0000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 12
     coordinates: [  0.6635656100000000,  0.8364343900000000,  0.0000000000000000 ]
     mass: 118.710000
   - symbol: I  # 13
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 14
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 15
     coordinates: [  0.3431858500000000,  0.1568141500000000,  0.3626440000000000 ]
     mass: 126.904470
   - symbol: I  # 16
     coordinates: [  0.8431858500000000,  0.3431858500000000,  0.3626440000000000 ]
     mass: 126.904470
   - symbol: I  # 17
     coordinates: [  0.1568141500000000,  0.6568141500000000,  0.3626440000000000 ]
     mass: 126.904470
   - symbol: I  # 18
     coordinates: [  0.6568141500000000,  0.1568141500000000,  0.1373560000000000 ]
     mass: 126.904470
   - symbol: I  # 19
     coordinates: [  0.3431858500000000,  0.8431858500000000,  0.1373560000000000 ]
     mass: 126.904470
   - symbol: I  # 20
     coordinates: [  0.8431858500000000,  0.6568141500000000,  0.1373560000000000 ]
     mass: 126.904470
   - symbol: I  # 21
     coordinates: [  0.1568141500000000,  0.3431858500000000,  0.1373560000000000 ]
     mass: 126.904470
   - symbol: I  # 22
     coordinates: [  0.6568141500000000,  0.8431858500000000,  0.3626440000000000 ]
     mass: 126.904470
   - symbol: I  # 23
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 126.904470
   - symbol: I  # 24
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 126.904470
   - symbol: I  # 25
     coordinates: [  0.8431858500000000,  0.6568141500000000,  0.8626440000000000 ]
     mass: 126.904470
   - symbol: I  # 26
     coordinates: [  0.3431858500000000,  0.8431858500000000,  0.8626440000000000 ]
     mass: 126.904470
   - symbol: I  # 27
     coordinates: [  0.6568141500000000,  0.1568141500000000,  0.8626440000000000 ]
     mass: 126.904470
   - symbol: I  # 28
     coordinates: [  0.1568141500000000,  0.6568141500000000,  0.6373560000000000 ]
     mass: 126.904470
   - symbol: I  # 29
     coordinates: [  0.8431858500000000,  0.3431858500000000,  0.6373560000000000 ]
     mass: 126.904470
   - symbol: I  # 30
     coordinates: [  0.3431858500000000,  0.1568141500000000,  0.6373560000000000 ]
     mass: 126.904470
   - symbol: I  # 31
     coordinates: [  0.6568141500000000,  0.8431858500000000,  0.6373560000000000 ]
     mass: 126.904470
   - symbol: I  # 32
     coordinates: [  0.1568141500000000,  0.3431858500000000,  0.8626440000000000 ]
     mass: 126.904470
   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