Materials id 7123 / KSb(PSe3)2 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-7123-20180417.tar.lzma <./mp-7123-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7123/ <https://www.materialsproject.org/materials/mp-7123/>`_

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

.. image:: mp-7123-band.png

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

.. image:: mp-7123-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7123-tprops.png

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

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

::

   lattice:
   - [     6.8478433000000001,     0.0000000000000000,    -0.0081039500000000 ] # a
   - [     0.0000000000000000,     7.6394463300000002,     0.0000000000000000 ] # b
   - [    -0.3055071300000000,     0.0000000000000000,    10.2196487299999994 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.2070352700000000,  0.8489791100000000,  0.7975054499999999 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.7929647300000000,  0.3489791100000000,  0.2024945500000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.6899368100000000,  0.1262688600000000,  0.3270876900000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.3100631900000000,  0.6262688600000000,  0.6729123100000000 ]
     mass: 30.973762
   - symbol: K  # 5
     coordinates: [  0.3031007200000000,  0.3326650800000000,  0.9984205300000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.6968992800000000,  0.8326650799999999,  0.0015794700000000 ]
     mass: 39.098300
   - symbol: Se # 7
     coordinates: [  0.9279094900000000,  0.9283928100000000,  0.3267944400000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.4237057700000000,  0.0541686100000000,  0.7622482800000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.0720905100000000,  0.4283928100000000,  0.6732055600000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.1788560900000000,  0.7640427600000000,  0.9953379000000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.0614927600000000,  0.4343722500000000,  0.3151615800000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.9385072400000000,  0.9343722500000000,  0.6848384199999999 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.6503338000000000,  0.2520190300000000,  0.5241519900000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.3496662000000000,  0.7520190300000000,  0.4758480100000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.5862447800000000,  0.5300963700000000,  0.7566060700000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.4137552200000000,  0.0300963700000000,  0.2433939300000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.8211439100000000,  0.2640427600000000,  0.0046621000000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.5762942300000000,  0.5541686100000000,  0.2377517200000000 ]
     mass: 78.960000
   - symbol: Sb # 19
     coordinates: [  0.1972437400000000,  0.0771951100000000,  0.5155072600000000 ]
     mass: 121.760000
   - symbol: Sb # 20
     coordinates: [  0.8027562600000000,  0.5771951100000000,  0.4844927400000000 ]
     mass: 121.760000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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