Materials id 15221 / Rb2NbCuS4 / Fddd (70)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Fddd (70) / F 2 2 -1d
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-15221-20180417.tar.lzma <./mp-15221-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15221/ <https://www.materialsproject.org/materials/mp-15221/>`_

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

.. image:: mp-15221-band.png

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

.. image:: mp-15221-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-15221-tprops.png

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

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

::

   lattice:
   - [     5.5231038799999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.4633835000000008,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    23.6441600799999989 ] # c
   points:
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     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.7477845500000000,  0.4026100800000000,  0.5545158600000000 ]
     mass: 32.065000
   - symbol: S  # 3
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     mass: 32.065000
   - symbol: S  # 4
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     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4977845500000000,  0.3473899200000000,  0.8045158600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.0022154500000000,  0.3473899200000000,  0.6954841400000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.4977845500000000,  0.1526100800000000,  0.6954841400000000 ]
     mass: 32.065000
   - symbol: S  # 8
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     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.7477845500000000,  0.9026100800000000,  0.0545158600000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.2522154500000000,  0.0973899200000000,  0.0545158600000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.2522154500000000,  0.9026100800000000,  0.9454841400000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.4977845500000000,  0.8473899200000000,  0.3045158600000000 ]
     mass: 32.065000
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     mass: 32.065000
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     mass: 32.065000
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   - symbol: S  # 17
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     mass: 32.065000
   - symbol: S  # 18
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   - symbol: S  # 19
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   - symbol: S  # 20
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   - symbol: S  # 21
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     mass: 32.065000
   - symbol: S  # 22
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     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.9977845500000000,  0.1526100800000000,  0.1954841400000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.5022154500000000,  0.1526100800000000,  0.3045158600000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.2477845500000000,  0.0973899200000000,  0.4454841400000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.2477845500000000,  0.9026100800000000,  0.5545158600000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.7522154500000000,  0.0973899200000000,  0.5545158600000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.7522154500000000,  0.9026100800000000,  0.4454841400000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.9977845500000000,  0.8473899200000000,  0.8045158600000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.5022154500000000,  0.8473899200000000,  0.6954841400000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.9977845500000000,  0.6526100800000000,  0.6954841400000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.5022154500000000,  0.6526100800000000,  0.8045158600000000 ]
     mass: 32.065000
   - symbol: Cu # 33
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 34
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 35
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 36
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 37
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 38
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 39
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 40
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 63.546000
   - symbol: Rb # 41
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6782142400000000 ]
     mass: 85.467800
   - symbol: Rb # 42
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8217857600000000 ]
     mass: 85.467800
   - symbol: Rb # 43
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     mass: 85.467800
   - symbol: Rb # 44
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   - symbol: Rb # 45
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   - symbol: Rb # 46
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   - symbol: Rb # 47
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   - symbol: Rb # 48
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     mass: 85.467800
   - symbol: Rb # 49
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     mass: 85.467800
   - symbol: Rb # 50
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   - symbol: Rb # 51
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     mass: 85.467800
   - symbol: Rb # 52
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   - symbol: Rb # 53
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     mass: 85.467800
   - symbol: Rb # 54
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   - symbol: Rb # 55
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     mass: 85.467800
   - symbol: Rb # 56
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4282142400000000 ]
     mass: 85.467800
   - symbol: Nb # 57
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 58
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 59
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 60
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 61
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 62
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     mass: 92.906380
   - symbol: Nb # 63
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     mass: 92.906380
   - symbol: Nb # 64
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 92.906380
   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

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