Materials id 17989 / K3PS4 / 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-17989-20180417.tar.lzma <./mp-17989-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17989/ <https://www.materialsproject.org/materials/mp-17989/>`_

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

.. image:: mp-17989-band.png

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

.. image:: mp-17989-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17989-tprops.png

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

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

::

   lattice:
   - [     8.9663103700000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.4820233700000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1501493699999994 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.7237471300000000,  0.2500000000000000,  0.9800716000000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.7762528700000000,  0.7500000000000000,  0.4800716000000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.2237471300000000,  0.2500000000000000,  0.5199284000000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.2762528700000000,  0.7500000000000000,  0.0199284000000000 ]
     mass: 30.973762
   - symbol: S  # 5
     coordinates: [  0.6962717300000000,  0.2500000000000000,  0.7576064700000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.8037282700000000,  0.7500000000000000,  0.2576064700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.1962717300000000,  0.2500000000000000,  0.7423935300000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.3037282700000000,  0.7500000000000000,  0.2423935300000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.5178383500000000,  0.2500000000000000,  0.0805961500000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.9821616500000000,  0.7500000000000000,  0.5805961500000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.0178383500000000,  0.2500000000000000,  0.4194038500000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.4821616500000000,  0.7500000000000000,  0.9194038500000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.8373236800000000,  0.0882765500000000,  0.0383955400000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.6626763200000000,  0.9117234500000000,  0.5383955400000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.3373236800000000,  0.4117234500000000,  0.4616044600000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.1626763200000000,  0.5882765500000000,  0.9616044600000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.1626763200000000,  0.9117234500000000,  0.9616044600000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.3373236800000000,  0.0882765500000000,  0.4616044600000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.6626763200000000,  0.5882765500000000,  0.5383955400000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.8373236800000000,  0.4117234500000000,  0.0383955400000000 ]
     mass: 32.065000
   - symbol: K  # 21
     coordinates: [  0.6451207600000000,  0.2500000000000000,  0.4186170500000000 ]
     mass: 39.098300
   - symbol: K  # 22
     coordinates: [  0.8548792400000000,  0.7500000000000000,  0.9186170500000000 ]
     mass: 39.098300
   - symbol: K  # 23
     coordinates: [  0.1451207600000000,  0.2500000000000000,  0.0813829500000000 ]
     mass: 39.098300
   - symbol: K  # 24
     coordinates: [  0.3548792400000000,  0.7500000000000000,  0.5813829500000000 ]
     mass: 39.098300
   - symbol: K  # 25
     coordinates: [  0.4476361300000000,  0.0431672100000000,  0.7985236300000000 ]
     mass: 39.098300
   - symbol: K  # 26
     coordinates: [  0.0523638700000000,  0.9568327900000000,  0.2985236300000000 ]
     mass: 39.098300
   - symbol: K  # 27
     coordinates: [  0.9476361300000000,  0.4568327900000000,  0.7014763700000000 ]
     mass: 39.098300
   - symbol: K  # 28
     coordinates: [  0.5523638700000000,  0.5431672100000000,  0.2014763700000000 ]
     mass: 39.098300
   - symbol: K  # 29
     coordinates: [  0.5523638700000000,  0.9568327900000000,  0.2014763700000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.9476361300000000,  0.0431672100000000,  0.7014763700000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.0523638700000000,  0.5431672100000000,  0.2985236300000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.4476361300000000,  0.4568327900000000,  0.7985236300000000 ]
     mass: 39.098300
   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