Materials id 6449 / CdSi(CuS2)2 / Pmn2_1 (31)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pmn2_1 (31) / P 2ac -2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6449-20180417.tar.lzma <./mp-6449-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6449/ <https://www.materialsproject.org/materials/mp-6449/>`_

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

.. image:: mp-6449-band.png

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

.. image:: mp-6449-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6449-tprops.png

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

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

::

   lattice:
   - [     7.5440776100000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.3827748000000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.1895468700000000 ] # c
   points:
   - symbol: Si # 1
     coordinates: [  0.5000000000000000,  0.6804556899999999,  0.1228498800000000 ]
     mass: 28.085500
   - symbol: Si # 2
     coordinates: [  0.0000000000000000,  0.3195443100000000,  0.6228498800000000 ]
     mass: 28.085500
   - symbol: S  # 3
     coordinates: [  0.5000000000000000,  0.3550194200000000,  0.0340314600000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5000000000000000,  0.7108200200000000,  0.4685992400000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.0000000000000000,  0.2891799800000000,  0.9685992400000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.2256506200000000,  0.1573757800000000,  0.4937789500000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.7743493800000000,  0.1573757800000000,  0.4937789500000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.7256506200000000,  0.8426242200000000,  0.9937789500000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.0000000000000000,  0.6449805800000000,  0.5340314600000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.2743493800000000,  0.8426242200000000,  0.9937789500000000 ]
     mass: 32.065000
   - symbol: Cu # 11
     coordinates: [  0.7482018499999999,  0.1751601800000000,  0.1299146800000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.7517981500000001,  0.8248398200000000,  0.6299146799999999 ]
     mass: 63.546000
   - symbol: Cu # 13
     coordinates: [  0.2517981500000000,  0.1751601800000000,  0.1299146800000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.2482018500000000,  0.8248398200000000,  0.6299146799999999 ]
     mass: 63.546000
   - symbol: Cd # 15
     coordinates: [  0.0000000000000000,  0.6516529900000000,  0.1271321300000000 ]
     mass: 112.411000
   - symbol: Cd # 16
     coordinates: [  0.5000000000000000,  0.3483470100000000,  0.6271321300000000 ]
     mass: 112.411000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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