Materials id 6296 / K6Cd4Sn3Se13 / R3m (160)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R3m (160) / R 3 -2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-6296-20180417.tar.lzma <./mp-6296-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6296/ <https://www.materialsproject.org/materials/mp-6296/>`_

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

.. image:: mp-6296-band.png

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

.. image:: mp-6296-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6296-tprops.png

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

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

::

   lattice:
   - [    14.7824911199999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -7.3912455499999998,    12.8020128300000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.6506028199999996 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.8549075000000000,  0.7098150200000000,  0.5064794800000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.8549075000000000,  0.1450925000000000,  0.5064794800000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.2901849800000000,  0.1450925000000000,  0.5064794800000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.7127235100000000,  0.8563617500000000,  0.8637076700000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.1436382500000000,  0.2872764900000000,  0.8637076700000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.1436382500000000,  0.8563617500000000,  0.8637076700000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.5215741600000000,  0.0431483600000000,  0.8398128200000000 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.5215741600000000,  0.4784258400000000,  0.8398128200000000 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.9568516400000000,  0.4784258400000000,  0.8398128200000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.3793901700000000,  0.1896950900000000,  0.1970410000000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.8103049100000000,  0.6206098300000000,  0.1970410000000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.8103049100000000,  0.1896950900000000,  0.1970410000000000 ]
     mass: 39.098300
   - symbol: K  # 13
     coordinates: [  0.1882408300000000,  0.3764816900000000,  0.1731461500000000 ]
     mass: 39.098300
   - symbol: K  # 14
     coordinates: [  0.1882408300000000,  0.8117591700000000,  0.1731461500000000 ]
     mass: 39.098300
   - symbol: K  # 15
     coordinates: [  0.6235183100000000,  0.8117591700000000,  0.1731461500000000 ]
     mass: 39.098300
   - symbol: K  # 16
     coordinates: [  0.0460568400000000,  0.5230284200000000,  0.5303743300000000 ]
     mass: 39.098300
   - symbol: K  # 17
     coordinates: [  0.4769715800000000,  0.9539431600000000,  0.5303743300000000 ]
     mass: 39.098300
   - symbol: K  # 18
     coordinates: [  0.4769715800000000,  0.5230284200000000,  0.5303743300000000 ]
     mass: 39.098300
   - symbol: Se # 19
     coordinates: [  0.7054221000000001,  0.7043149399999999,  0.6839508100000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6846958300000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.0984542700000000,  0.1969085500000000,  0.4660523500000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.8030914500000000,  0.9015457300000000,  0.4660523500000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.0984542700000000,  0.9015457300000000,  0.4660523500000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.4975212400000000,  0.7487606200000000,  0.5672301000000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.2512393800000000,  0.7487606200000000,  0.5672301000000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.2512393800000000,  0.5024787600000000,  0.5672301000000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.2956850600000000,  0.2945779000000000,  0.6839508100000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.7054221000000001,  0.0011071700000000,  0.6839508100000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.9988928300000000,  0.7043149399999999,  0.6839508100000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.2956850600000000,  0.0011071700000000,  0.6839508100000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.9988928300000000,  0.2945779000000000,  0.6839508100000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.3720887700000000,  0.0376482800000000,  0.0172841500000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0180291700000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.7651209400000000,  0.5302418800000001,  0.7993856800000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.4697581200000000,  0.2348790600000000,  0.7993856800000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.7651209400000000,  0.2348790600000000,  0.7993856800000000 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.1641879100000000,  0.0820939500000000,  0.9005634300000001 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.9179060500000000,  0.0820939500000000,  0.9005634300000001 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.9179060500000000,  0.8358120900000000,  0.9005634300000001 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.9623517200000000,  0.6279112300000000,  0.0172841500000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.3720887700000000,  0.3344405000000000,  0.0172841500000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.6655595000000000,  0.0376482800000000,  0.0172841500000000 ]
     mass: 78.960000
   - symbol: Se # 43
     coordinates: [  0.9623517200000000,  0.3344405000000000,  0.0172841500000000 ]
     mass: 78.960000
   - symbol: Se # 44
     coordinates: [  0.6655595000000000,  0.6279112300000000,  0.0172841500000000 ]
     mass: 78.960000
   - symbol: Se # 45
     coordinates: [  0.0387554300000000,  0.3709816100000000,  0.3506174800000000 ]
     mass: 78.960000
   - symbol: Se # 46
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3513625000000000 ]
     mass: 78.960000
   - symbol: Se # 47
     coordinates: [  0.4317876000000000,  0.8635752100000000,  0.1327190200000000 ]
     mass: 78.960000
   - symbol: Se # 48
     coordinates: [  0.1364247900000000,  0.5682124000000000,  0.1327190200000000 ]
     mass: 78.960000
   - symbol: Se # 49
     coordinates: [  0.4317876000000000,  0.5682124000000000,  0.1327190200000000 ]
     mass: 78.960000
   - symbol: Se # 50
     coordinates: [  0.8308545700000000,  0.4154272900000000,  0.2338967600000000 ]
     mass: 78.960000
   - symbol: Se # 51
     coordinates: [  0.5845727100000000,  0.4154272900000000,  0.2338967600000000 ]
     mass: 78.960000
   - symbol: Se # 52
     coordinates: [  0.5845727100000000,  0.1691454300000000,  0.2338967600000000 ]
     mass: 78.960000
   - symbol: Se # 53
     coordinates: [  0.6290183900000000,  0.9612445700000000,  0.3506174800000000 ]
     mass: 78.960000
   - symbol: Se # 54
     coordinates: [  0.0387554300000000,  0.6677738300000000,  0.3506174800000000 ]
     mass: 78.960000
   - symbol: Se # 55
     coordinates: [  0.3322261700000000,  0.3709816100000000,  0.3506174800000000 ]
     mass: 78.960000
   - symbol: Se # 56
     coordinates: [  0.6290183900000000,  0.6677738300000000,  0.3506174800000000 ]
     mass: 78.960000
   - symbol: Se # 57
     coordinates: [  0.3322261700000000,  0.9612445700000000,  0.3506174800000000 ]
     mass: 78.960000
   - symbol: Cd # 58
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5198048199999999 ]
     mass: 112.411000
   - symbol: Cd # 59
     coordinates: [  0.1972622300000000,  0.0986311200000000,  0.7357225600000000 ]
     mass: 112.411000
   - symbol: Cd # 60
     coordinates: [  0.9013688800000000,  0.0986311200000000,  0.7357225600000000 ]
     mass: 112.411000
   - symbol: Cd # 61
     coordinates: [  0.9013688800000000,  0.8027377700000000,  0.7357225600000000 ]
     mass: 112.411000
   - symbol: Cd # 62
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8531381500000000 ]
     mass: 112.411000
   - symbol: Cd # 63
     coordinates: [  0.8639289000000000,  0.4319644500000000,  0.0690558900000000 ]
     mass: 112.411000
   - symbol: Cd # 64
     coordinates: [  0.5680355499999999,  0.4319644500000000,  0.0690558900000000 ]
     mass: 112.411000
   - symbol: Cd # 65
     coordinates: [  0.5680355499999999,  0.1360711000000000,  0.0690558900000000 ]
     mass: 112.411000
   - symbol: Cd # 66
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1864714900000000 ]
     mass: 112.411000
   - symbol: Cd # 67
     coordinates: [  0.5305955600000000,  0.7652977900000000,  0.4023892300000000 ]
     mass: 112.411000
   - symbol: Cd # 68
     coordinates: [  0.2347022100000000,  0.7652977900000000,  0.4023892300000000 ]
     mass: 112.411000
   - symbol: Cd # 69
     coordinates: [  0.2347022100000000,  0.4694044400000000,  0.4023892300000000 ]
     mass: 112.411000
   - symbol: Sn # 70
     coordinates: [  0.1549653800000000,  0.3099307400000000,  0.6012593200000000 ]
     mass: 118.710000
   - symbol: Sn # 71
     coordinates: [  0.6900692600000000,  0.8450346200000000,  0.6012593200000000 ]
     mass: 118.710000
   - symbol: Sn # 72
     coordinates: [  0.1549653800000000,  0.8450346200000000,  0.6012593200000000 ]
     mass: 118.710000
   - symbol: Sn # 73
     coordinates: [  0.8216320400000000,  0.6432640800000000,  0.9345926500000000 ]
     mass: 118.710000
   - symbol: Sn # 74
     coordinates: [  0.3567359200000000,  0.1783679600000000,  0.9345926500000000 ]
     mass: 118.710000
   - symbol: Sn # 75
     coordinates: [  0.8216320400000000,  0.1783679600000000,  0.9345926500000000 ]
     mass: 118.710000
   - symbol: Sn # 76
     coordinates: [  0.4882987100000000,  0.9765974100000000,  0.2679259800000000 ]
     mass: 118.710000
   - symbol: Sn # 77
     coordinates: [  0.0234025900000000,  0.5117012900000000,  0.2679259800000000 ]
     mass: 118.710000
   - symbol: Sn # 78
     coordinates: [  0.4882987100000000,  0.5117012900000000,  0.2679259800000000 ]
     mass: 118.710000
   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
   - 67
   - 68
   - 69
   - 70
   - 71
   - 72
   - 73
   - 74
   - 75
   - 76
   - 77
   - 78

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