Materials id 3379 / K2SbF5 / Cmcm (63)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3379-20180417.tar.lzma <./mp-3379-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3379/ <https://www.materialsproject.org/materials/mp-3379/>`_

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

.. image:: mp-3379-band.png

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

.. image:: mp-3379-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3379-tprops.png

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

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

::

   lattice:
   - [     6.2936011900000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.4282412200000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.5710153499999997 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.2359519900000000,  0.1177911200000000,  0.4668936300000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.7359519900000000,  0.3822088800000000,  0.5331063700000001 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.2640480100000000,  0.3822088800000000,  0.9668936299999999 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.7640480100000000,  0.1177911200000000,  0.0331063700000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.2640480100000000,  0.3822088800000000,  0.5331063700000001 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.7640480100000000,  0.1177911200000000,  0.4668936300000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.5000000000000000,  0.2641457700000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.0000000000000000,  0.2358542300000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.7359519900000000,  0.3822088800000000,  0.9668936299999999 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.2359519900000000,  0.1177911200000000,  0.0331063700000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.7359519900000000,  0.6177911200000000,  0.4668936300000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.2359519900000000,  0.8822088800000000,  0.5331063700000001 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.7640480100000000,  0.8822088800000000,  0.9668936299999999 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.2640480100000000,  0.6177911200000000,  0.0331063700000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.7640480100000000,  0.8822088800000000,  0.5331063700000001 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.2640480100000000,  0.6177911200000000,  0.4668936300000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.0000000000000000,  0.7641457699999999,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.5000000000000000,  0.7358542300000001,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.2359519900000000,  0.8822088800000000,  0.9668936299999999 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.7359519900000000,  0.6177911200000000,  0.0331063700000000 ]
     mass: 18.998403
   - symbol: K  # 21
     coordinates: [  0.5000000000000000,  0.2548595800000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 22
     coordinates: [  0.0000000000000000,  0.2451404200000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 23
     coordinates: [  0.5000000000000000,  0.0619189500000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 24
     coordinates: [  0.0000000000000000,  0.4380810500000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 25
     coordinates: [  0.0000000000000000,  0.7548595800000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 26
     coordinates: [  0.5000000000000000,  0.7451404200000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 27
     coordinates: [  0.0000000000000000,  0.5619189500000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 28
     coordinates: [  0.5000000000000000,  0.9380810500000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: Sb # 29
     coordinates: [  0.0000000000000000,  0.0890051100000000,  0.2500000000000000 ]
     mass: 121.760000
   - symbol: Sb # 30
     coordinates: [  0.5000000000000000,  0.4109948900000000,  0.7500000000000000 ]
     mass: 121.760000
   - symbol: Sb # 31
     coordinates: [  0.5000000000000000,  0.5890051100000000,  0.2500000000000000 ]
     mass: 121.760000
   - symbol: Sb # 32
     coordinates: [  0.0000000000000000,  0.9109948900000000,  0.7500000000000000 ]
     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
   - 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