Materials id 10985 / RbCu3S2 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10985-20180417.tar.lzma <./mp-10985-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10985/ <https://www.materialsproject.org/materials/mp-10985/>`_

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

.. image:: mp-10985-band.png

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

.. image:: mp-10985-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10985-tprops.png

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

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

::

   lattice:
   - [    14.4094594499999999,     0.0000000000000000,     0.0617260400000000 ] # a
   - [     0.0000000000000000,     3.8331077499999999,     0.0000000000000000 ] # b
   - [    -3.1326033700000000,     0.0000000000000000,     7.7432537600000000 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.6897595300000000,  0.5000000000000000,  0.6744662500000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.8102404700000000, -0.0000000000000000,  0.3255337500000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.9758241700000000,  0.5000000000000000,  0.7576109000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5241758300000000, -0.0000000000000000,  0.2423891000000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.1897595300000000,  0.0000000000000000,  0.6744662500000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.3102404700000000,  0.5000000000000000,  0.3255337500000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.4758241700000000, -0.0000000000000000,  0.7576109000000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.0241758300000000,  0.5000000000000000,  0.2423891000000000 ]
     mass: 32.065000
   - symbol: Cu # 9
     coordinates: [  0.5899315700000000, -0.0000000000000000,  0.6326822800000000 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.6889689800000000, -0.0000000000000000,  0.4295012600000000 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.9395143400000000,  0.0000000000000000,  0.5928112900000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.5604856600000000,  0.5000000000000000,  0.4071887100000000 ]
     mass: 63.546000
   - symbol: Cu # 13
     coordinates: [  0.8110310200000000,  0.5000000000000000,  0.5704987400000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.9100684300000000,  0.5000000000000000,  0.3673177200000000 ]
     mass: 63.546000
   - symbol: Cu # 15
     coordinates: [  0.0899315700000000,  0.5000000000000000,  0.6326822800000000 ]
     mass: 63.546000
   - symbol: Cu # 16
     coordinates: [  0.1889689800000000,  0.5000000000000000,  0.4295012600000000 ]
     mass: 63.546000
   - symbol: Cu # 17
     coordinates: [  0.4395143400000000,  0.5000000000000000,  0.5928112900000000 ]
     mass: 63.546000
   - symbol: Cu # 18
     coordinates: [  0.0604856600000000,  0.0000000000000000,  0.4071887100000000 ]
     mass: 63.546000
   - symbol: Cu # 19
     coordinates: [  0.3110310200000000, -0.0000000000000000,  0.5704987400000000 ]
     mass: 63.546000
   - symbol: Cu # 20
     coordinates: [  0.4100684300000000,  0.0000000000000000,  0.3673177200000000 ]
     mass: 63.546000
   - symbol: Rb # 21
     coordinates: [  0.6377583200000000,  0.5000000000000000,  0.0454079800000000 ]
     mass: 85.467800
   - symbol: Rb # 22
     coordinates: [  0.8622416800000000, -0.0000000000000000,  0.9545920200000000 ]
     mass: 85.467800
   - symbol: Rb # 23
     coordinates: [  0.1377583200000000, -0.0000000000000000,  0.0454079800000000 ]
     mass: 85.467800
   - symbol: Rb # 24
     coordinates: [  0.3622416800000000,  0.5000000000000000,  0.9545920200000000 ]
     mass: 85.467800
   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

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