Materials id 18156 / KBaPSe4 / 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-18156-20180417.tar.lzma <./mp-18156-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18156/ <https://www.materialsproject.org/materials/mp-18156/>`_

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

.. image:: mp-18156-band.png

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

.. image:: mp-18156-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18156-tprops.png

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

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

::

   lattice:
   - [    12.2306052899999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.9688346699999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.1417888299999994 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.3232515500000000,  0.2500000000000000,  0.6054215300000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.6767484499999999,  0.7500000000000000,  0.3945784700000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.1767484500000000,  0.7500000000000000,  0.1054215300000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.8232515500000001,  0.2500000000000000,  0.8945784700000000 ]
     mass: 30.973762
   - symbol: K  # 5
     coordinates: [  0.1243230800000000,  0.2500000000000000,  0.3347393500000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.8756769200000000,  0.7500000000000000,  0.6652606500000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.3756769200000000,  0.7500000000000000,  0.8347393500000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.6243230800000000,  0.2500000000000000,  0.1652606500000000 ]
     mass: 39.098300
   - symbol: Se # 9
     coordinates: [  0.9215479300000000,  0.2500000000000000,  0.0784264800000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.0784520700000000,  0.7500000000000000,  0.9215735200000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.5784520700000000,  0.7500000000000000,  0.5784264800000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.4215479300000000,  0.2500000000000000,  0.4215735200000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.4203351600000000,  0.2500000000000000,  0.7891032700000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.5796648400000000,  0.7500000000000000,  0.2108967300000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.0796648400000000,  0.7500000000000000,  0.2891032700000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.9203351600000000,  0.2500000000000000,  0.7108967300000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.2828473000000000,  0.0054761400000000,  0.1091154900000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7171527000000000,  0.5054761400000000,  0.8908845100000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.2171527000000000,  0.9945238600000000,  0.6091154900000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.7828473000000000,  0.4945238600000000,  0.3908845100000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.7171527000000000,  0.9945238600000000,  0.8908845100000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.2828473000000000,  0.4945238600000000,  0.1091154900000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.7828473000000000,  0.0054761400000000,  0.3908845100000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.2171527000000000,  0.5054761400000000,  0.6091154900000000 ]
     mass: 78.960000
   - symbol: Ba # 25
     coordinates: [  0.6438917000000000,  0.2500000000000000,  0.6160469500000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.3561083000000000,  0.7500000000000000,  0.3839530500000000 ]
     mass: 137.327000
   - symbol: Ba # 27
     coordinates: [  0.8561083000000000,  0.7500000000000000,  0.1160469500000000 ]
     mass: 137.327000
   - symbol: Ba # 28
     coordinates: [  0.1438917000000000,  0.2500000000000000,  0.8839530500000000 ]
     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

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