Materials id 23392 / K4CdCl6 / R-3c (167)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3c (167) / -R 3 2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-23392-20180417.tar.lzma <./mp-23392-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23392/ <https://www.materialsproject.org/materials/mp-23392/>`_

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

.. image:: mp-23392-band.png

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

.. image:: mp-23392-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23392-tprops.png

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

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

::

   lattice:
   - [    12.0522306799999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -6.0261153399999996,    10.4375379400000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    14.9228948300000006 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.3012035200000000,  0.4743899600000000,  0.2687024700000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.1731864500000000,  0.6987964800000001,  0.2687024700000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.5256100400000000,  0.8268135500000000,  0.2687024700000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.4743899600000000,  0.3012035200000000,  0.2312975300000000 ]
     mass: 35.453000
   - symbol: Cl # 5
     coordinates: [  0.8268135500000000,  0.5256100400000000,  0.2312975300000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.6987964800000001,  0.1731864500000000,  0.2312975300000000 ]
     mass: 35.453000
   - symbol: Cl # 7
     coordinates: [  0.3654631500000000,  0.8589433700000000,  0.0646308600000000 ]
     mass: 35.453000
   - symbol: Cl # 8
     coordinates: [  0.4934802200000000,  0.6345368500000000,  0.0646308600000000 ]
     mass: 35.453000
   - symbol: Cl # 9
     coordinates: [  0.1410566300000000,  0.5065197800000000,  0.0646308600000000 ]
     mass: 35.453000
   - symbol: Cl # 10
     coordinates: [  0.1922767000000000,  0.0321298100000000,  0.1020358100000000 ]
     mass: 35.453000
   - symbol: Cl # 11
     coordinates: [  0.9678701900000000,  0.1601468900000000,  0.1020358100000000 ]
     mass: 35.453000
   - symbol: Cl # 12
     coordinates: [  0.8398531100000000,  0.8077233000000000,  0.1020358100000000 ]
     mass: 35.453000
   - symbol: Cl # 13
     coordinates: [  0.9678701900000000,  0.8077233000000000,  0.6020358099999999 ]
     mass: 35.453000
   - symbol: Cl # 14
     coordinates: [  0.8398531100000000,  0.0321298100000000,  0.6020358099999999 ]
     mass: 35.453000
   - symbol: Cl # 15
     coordinates: [  0.1922767000000000,  0.1601468900000000,  0.6020358099999999 ]
     mass: 35.453000
   - symbol: Cl # 16
     coordinates: [  0.1410566300000000,  0.6345368500000000,  0.5646308600000000 ]
     mass: 35.453000
   - symbol: Cl # 17
     coordinates: [  0.4934802200000000,  0.8589433700000000,  0.5646308600000000 ]
     mass: 35.453000
   - symbol: Cl # 18
     coordinates: [  0.3654631500000000,  0.5065197800000000,  0.5646308600000000 ]
     mass: 35.453000
   - symbol: Cl # 19
     coordinates: [  0.0321298100000000,  0.1922767000000000,  0.3979641900000000 ]
     mass: 35.453000
   - symbol: Cl # 20
     coordinates: [  0.1601468900000000,  0.9678701900000000,  0.3979641900000000 ]
     mass: 35.453000
   - symbol: Cl # 21
     coordinates: [  0.8077233000000000,  0.8398531100000000,  0.3979641900000000 ]
     mass: 35.453000
   - symbol: Cl # 22
     coordinates: [  0.8589433700000000,  0.3654631500000000,  0.4353691400000000 ]
     mass: 35.453000
   - symbol: Cl # 23
     coordinates: [  0.6345368500000000,  0.4934802200000000,  0.4353691400000000 ]
     mass: 35.453000
   - symbol: Cl # 24
     coordinates: [  0.5065197800000000,  0.1410566300000000,  0.4353691400000000 ]
     mass: 35.453000
   - symbol: Cl # 25
     coordinates: [  0.6345368500000000,  0.1410566300000000,  0.9353691400000000 ]
     mass: 35.453000
   - symbol: Cl # 26
     coordinates: [  0.5065197800000000,  0.3654631500000000,  0.9353691400000000 ]
     mass: 35.453000
   - symbol: Cl # 27
     coordinates: [  0.8589433700000000,  0.4934802200000000,  0.9353691400000000 ]
     mass: 35.453000
   - symbol: Cl # 28
     coordinates: [  0.8077233000000000,  0.9678701900000000,  0.8979641900000001 ]
     mass: 35.453000
   - symbol: Cl # 29
     coordinates: [  0.1601468900000000,  0.1922767000000000,  0.8979641900000001 ]
     mass: 35.453000
   - symbol: Cl # 30
     coordinates: [  0.0321298100000000,  0.8398531100000000,  0.8979641900000001 ]
     mass: 35.453000
   - symbol: Cl # 31
     coordinates: [  0.6987964800000001,  0.5256100400000000,  0.7312975300000000 ]
     mass: 35.453000
   - symbol: Cl # 32
     coordinates: [  0.8268135500000000,  0.3012035200000000,  0.7312975300000000 ]
     mass: 35.453000
   - symbol: Cl # 33
     coordinates: [  0.4743899600000000,  0.1731864500000000,  0.7312975300000000 ]
     mass: 35.453000
   - symbol: Cl # 34
     coordinates: [  0.5256100400000000,  0.6987964800000001,  0.7687024700000000 ]
     mass: 35.453000
   - symbol: Cl # 35
     coordinates: [  0.3012035200000000,  0.8268135500000000,  0.7687024700000000 ]
     mass: 35.453000
   - symbol: Cl # 36
     coordinates: [  0.1731864500000000,  0.4743899600000000,  0.7687024700000000 ]
     mass: 35.453000
   - symbol: K  # 37
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.0450344700000000,  0.7117011400000000,  0.0833333300000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.6666666700000000,  0.9549655300000000,  0.0833333300000000 ]
     mass: 39.098300
   - symbol: K  # 41
     coordinates: [  0.2882988600000000,  0.3333333300000000,  0.0833333300000000 ]
     mass: 39.098300
   - symbol: K  # 42
     coordinates: [  0.6216321900000000,  0.6216321900000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 43
     coordinates: [  0.0000000000000000,  0.3783678100000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 44
     coordinates: [  0.3783678100000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 45
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 46
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 47
     coordinates: [  0.7117011400000000,  0.0450344700000000,  0.4166666700000000 ]
     mass: 39.098300
   - symbol: K  # 48
     coordinates: [  0.3333333300000000,  0.2882988600000000,  0.4166666700000000 ]
     mass: 39.098300
   - symbol: K  # 49
     coordinates: [  0.9549655300000000,  0.6666666700000000,  0.4166666700000000 ]
     mass: 39.098300
   - symbol: K  # 50
     coordinates: [  0.2882988600000000,  0.9549655300000000,  0.5833333300000000 ]
     mass: 39.098300
   - symbol: K  # 51
     coordinates: [  0.6666666700000000,  0.7117011400000000,  0.5833333300000000 ]
     mass: 39.098300
   - symbol: K  # 52
     coordinates: [  0.0450344700000000,  0.3333333300000000,  0.5833333300000000 ]
     mass: 39.098300
   - symbol: K  # 53
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
     mass: 39.098300
   - symbol: K  # 54
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
     mass: 39.098300
   - symbol: K  # 55
     coordinates: [  0.3783678100000000,  0.3783678100000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 56
     coordinates: [  0.0000000000000000,  0.6216321900000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 57
     coordinates: [  0.6216321900000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 58
     coordinates: [  0.9549655300000000,  0.2882988600000000,  0.9166666700000000 ]
     mass: 39.098300
   - symbol: K  # 59
     coordinates: [  0.3333333300000000,  0.0450344700000000,  0.9166666700000000 ]
     mass: 39.098300
   - symbol: K  # 60
     coordinates: [  0.7117011400000000,  0.6666666700000000,  0.9166666700000000 ]
     mass: 39.098300
   - symbol: Cd # 61
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 112.411000
   - symbol: Cd # 62
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 112.411000
   - symbol: Cd # 63
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 112.411000
   - symbol: Cd # 64
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 112.411000
   - symbol: Cd # 65
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 112.411000
   - symbol: Cd # 66
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 112.411000
   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
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66

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