Materials id 17791 / Cd4SiSe6 / Cc (9)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cc (9) / C -2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17791-20180417.tar.lzma <./mp-17791-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17791/ <https://www.materialsproject.org/materials/mp-17791/>`_

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

.. image:: mp-17791-band.png

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

.. image:: mp-17791-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17791-tprops.png

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

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

::

   lattice:
   - [    12.7856457399999996,     0.0000000000000000,     0.0181144600000000 ] # a
   - [     0.0000000000000000,     7.3472065400000002,     0.0000000000000000 ] # b
   - [    -4.4088254200000003,     0.0000000000000000,    11.9869368699999992 ] # c
   points:
   - symbol: Si # 1
     coordinates: [  0.4101622400000000,  0.7325426900000001,  0.6039133600000000 ]
     mass: 28.085500
   - symbol: Si # 2
     coordinates: [  0.4101622400000000,  0.2674573100000000,  0.1039133600000000 ]
     mass: 28.085500
   - symbol: Si # 3
     coordinates: [  0.9101622400000000,  0.2325426900000000,  0.6039133600000000 ]
     mass: 28.085500
   - symbol: Si # 4
     coordinates: [  0.9101622400000000,  0.7674573099999999,  0.1039133600000000 ]
     mass: 28.085500
   - symbol: Se # 5
     coordinates: [  0.2907085900000000,  0.7328725500000000,  0.2339000200000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.7907085900000000,  0.7671274500000000,  0.7339000200000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.4880574800000000,  0.4858264300000000,  0.5546795799999999 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.4880574800000000,  0.5141735700000000,  0.0546795800000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.2226727600000000,  0.2539013300000000,  0.0582448700000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.7226727600000000,  0.2460986700000000,  0.5582448700000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.4872533500000000,  0.7830080699999999,  0.7906046300000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.4872533500000000,  0.2169919300000000,  0.2906046300000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.6661297900000001,  0.2490054800000000,  0.8542653000000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.6661297900000001,  0.7509945200000000,  0.3542653000000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.4494660400000000,  0.9798204000000000,  0.5152360600000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.4494660400000000,  0.0201796000000000,  0.0152360600000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.7907085900000000,  0.2328725500000000,  0.2339000200000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.2907085900000000,  0.2671274500000000,  0.7339000200000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.9880574800000000,  0.9858264300000000,  0.5546795799999999 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.9880574800000000,  0.0141735700000000,  0.0546795800000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.7226727600000000,  0.7539013300000000,  0.0582448700000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.2226727600000000,  0.7460986700000000,  0.5582448700000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.9872533500000000,  0.2830080700000000,  0.7906046300000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.9872533500000000,  0.7169919300000001,  0.2906046300000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.1661297900000000,  0.7490054800000000,  0.8542653000000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.1661297900000000,  0.2509945200000000,  0.3542653000000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.9494660400000000,  0.4798204000000000,  0.5152360600000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.9494660400000000,  0.5201796000000000,  0.0152360600000000 ]
     mass: 78.960000
   - symbol: Cd # 29
     coordinates: [  0.4751519500000000,  0.1983195200000000,  0.6893265500000000 ]
     mass: 112.411000
   - symbol: Cd # 30
     coordinates: [  0.4751519500000000,  0.8016804800000000,  0.1893265500000000 ]
     mass: 112.411000
   - symbol: Cd # 31
     coordinates: [  0.8458624700000000,  0.0725345700000000,  0.8478862100000000 ]
     mass: 112.411000
   - symbol: Cd # 32
     coordinates: [  0.3458624700000000,  0.4274654300000000,  0.3478862100000000 ]
     mass: 112.411000
   - symbol: Cd # 33
     coordinates: [  0.1587118400000000,  0.6068409299999999,  0.0410202300000000 ]
     mass: 112.411000
   - symbol: Cd # 34
     coordinates: [  0.6587118400000000,  0.8931590700000001,  0.5410202300000000 ]
     mass: 112.411000
   - symbol: Cd # 35
     coordinates: [  0.6856235400000000,  0.6052856400000000,  0.8567232000000000 ]
     mass: 112.411000
   - symbol: Cd # 36
     coordinates: [  0.1856235400000000,  0.8947143600000000,  0.3567232000000000 ]
     mass: 112.411000
   - symbol: Cd # 37
     coordinates: [  0.9751519500000000,  0.6983195200000000,  0.6893265500000000 ]
     mass: 112.411000
   - symbol: Cd # 38
     coordinates: [  0.9751519500000000,  0.3016804800000000,  0.1893265500000000 ]
     mass: 112.411000
   - symbol: Cd # 39
     coordinates: [  0.3458624700000000,  0.5725345700000000,  0.8478862100000000 ]
     mass: 112.411000
   - symbol: Cd # 40
     coordinates: [  0.8458624700000000,  0.9274654300000000,  0.3478862100000000 ]
     mass: 112.411000
   - symbol: Cd # 41
     coordinates: [  0.6587118400000000,  0.1068409300000000,  0.0410202300000000 ]
     mass: 112.411000
   - symbol: Cd # 42
     coordinates: [  0.1587118400000000,  0.3931590700000000,  0.5410202300000000 ]
     mass: 112.411000
   - symbol: Cd # 43
     coordinates: [  0.1856235400000000,  0.1052856400000000,  0.8567232000000000 ]
     mass: 112.411000
   - symbol: Cd # 44
     coordinates: [  0.6856235400000000,  0.3947143600000000,  0.3567232000000000 ]
     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

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