Materials id 17344 / RbEr2Cu3S5 / Cmcm (63)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17344-20180417.tar.lzma <./mp-17344-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17344/ <https://www.materialsproject.org/materials/mp-17344/>`_

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

.. image:: mp-17344-band.png

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

.. image:: mp-17344-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17344-tprops.png

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

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

::

   lattice:
   - [     3.8690998400000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.6584782899999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.1228688899999995 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.5000000000000000,  0.3327342100000000,  0.0702701700000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.0000000000000000,  0.1672657900000000,  0.9297298300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.0000000000000000,  0.1672657900000000,  0.5702701700000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5000000000000000,  0.3327342100000000,  0.4297298300000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.5000000000000000,  0.2604050000000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.0000000000000000,  0.2395950000000000,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.0000000000000000,  0.4394145800000000,  0.6141721999999999 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.0000000000000000,  0.4394145800000000,  0.8858278000000001 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.5000000000000000,  0.0605854200000000,  0.3858278000000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.5000000000000000,  0.0605854200000000,  0.1141722000000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.0000000000000000,  0.8327342100000000,  0.0702701700000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.5000000000000000,  0.6672657900000000,  0.9297298300000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.5000000000000000,  0.6672657900000000,  0.5702701700000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.0000000000000000,  0.8327342100000000,  0.4297298300000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.0000000000000000,  0.7604050000000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.5000000000000000,  0.7395950000000000,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.5000000000000000,  0.9394145800000000,  0.6141721999999999 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.5000000000000000,  0.9394145800000000,  0.8858278000000001 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.0000000000000000,  0.5605854200000000,  0.3858278000000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.0000000000000000,  0.5605854200000000,  0.1141722000000000 ]
     mass: 32.065000
   - symbol: Cu # 21
     coordinates: [  0.0000000000000000,  0.4150873600000000,  0.4653272500000000 ]
     mass: 63.546000
   - symbol: Cu # 22
     coordinates: [  0.5000000000000000,  0.0849126400000000,  0.5346727500000000 ]
     mass: 63.546000
   - symbol: Cu # 23
     coordinates: [  0.5000000000000000,  0.0849126400000000,  0.9653272500000000 ]
     mass: 63.546000
   - symbol: Cu # 24
     coordinates: [  0.5000000000000000,  0.1535539600000000,  0.2500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 25
     coordinates: [  0.0000000000000000,  0.3464460400000000,  0.7500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 26
     coordinates: [  0.0000000000000000,  0.4150873600000000,  0.0346727500000000 ]
     mass: 63.546000
   - symbol: Cu # 27
     coordinates: [  0.5000000000000000,  0.9150873600000000,  0.4653272500000000 ]
     mass: 63.546000
   - symbol: Cu # 28
     coordinates: [  0.0000000000000000,  0.5849126400000000,  0.5346727500000000 ]
     mass: 63.546000
   - symbol: Cu # 29
     coordinates: [  0.0000000000000000,  0.5849126400000000,  0.9653272500000000 ]
     mass: 63.546000
   - symbol: Cu # 30
     coordinates: [  0.0000000000000000,  0.6535539600000000,  0.2500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 31
     coordinates: [  0.5000000000000000,  0.8464460400000000,  0.7500000000000000 ]
     mass: 63.546000
   - symbol: Cu # 32
     coordinates: [  0.5000000000000000,  0.9150873600000000,  0.0346727500000000 ]
     mass: 63.546000
   - symbol: Rb # 33
     coordinates: [  0.5000000000000000,  0.4355673000000000,  0.2500000000000000 ]
     mass: 85.467800
   - symbol: Rb # 34
     coordinates: [  0.0000000000000000,  0.0644327000000000,  0.7500000000000000 ]
     mass: 85.467800
   - symbol: Rb # 35
     coordinates: [  0.0000000000000000,  0.9355673000000000,  0.2500000000000000 ]
     mass: 85.467800
   - symbol: Rb # 36
     coordinates: [  0.5000000000000000,  0.5644327000000000,  0.7500000000000000 ]
     mass: 85.467800
   - symbol: Er # 37
     coordinates: [  0.0000000000000000,  0.1926267500000000,  0.0928393500000000 ]
     mass: 167.259000
   - symbol: Er # 38
     coordinates: [  0.5000000000000000,  0.3073732500000000,  0.9071606500000000 ]
     mass: 167.259000
   - symbol: Er # 39
     coordinates: [  0.0000000000000000,  0.1926267500000000,  0.4071606500000000 ]
     mass: 167.259000
   - symbol: Er # 40
     coordinates: [  0.5000000000000000,  0.3073732500000000,  0.5928393500000000 ]
     mass: 167.259000
   - symbol: Er # 41
     coordinates: [  0.5000000000000000,  0.6926267500000000,  0.0928393500000000 ]
     mass: 167.259000
   - symbol: Er # 42
     coordinates: [  0.0000000000000000,  0.8073732500000000,  0.9071606500000000 ]
     mass: 167.259000
   - symbol: Er # 43
     coordinates: [  0.5000000000000000,  0.6926267500000000,  0.4071606500000000 ]
     mass: 167.259000
   - symbol: Er # 44
     coordinates: [  0.0000000000000000,  0.8073732500000000,  0.5928393500000000 ]
     mass: 167.259000
   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