Materials id 6708 / RbNb2PS10 / Pc (7)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pc (7) / P -2yc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6708-20180417.tar.lzma <./mp-6708-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6708/ <https://www.materialsproject.org/materials/mp-6708/>`_

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

.. image:: mp-6708-band.png

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

.. image:: mp-6708-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6708-tprops.png

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

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

::

   lattice:
   - [     7.1942696499999998,     0.0000000000000000,     0.0430958600000000 ] # a
   - [     0.0000000000000000,     7.5475360599999997,     0.0000000000000000 ] # b
   - [    -4.1499862800000002,     0.0000000000000000,    12.2641823700000003 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.9919819000000000,  0.9050859400000000,  0.8018181100000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.9919819000000000,  0.0949140600000000,  0.3018181100000000 ]
     mass: 30.973762
   - symbol: S  # 3
     coordinates: [  0.7982523800000000,  0.9007875300000000,  0.2554848000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.7982523800000000,  0.0992124700000000,  0.7554848000000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.1358212200000000,  0.0959993000000000,  0.4669361800000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.1358212200000000,  0.9040007000000000,  0.9669361800000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.3892200500000000,  0.3743107000000000,  0.0995924500000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.3892200500000000,  0.6256893000000000,  0.5995924500000001 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.3896154500000000,  0.6297913000000001,  0.1460476900000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.3896154500000000,  0.3702087000000000,  0.6460476900000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.8756236600000000,  0.3651273000000000,  0.0047696500000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8756236600000000,  0.6348727000000000,  0.5047696500000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.8635802299999999,  0.6145828700000000,  0.0626881800000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.8635802299999999,  0.3854171300000000,  0.5626881800000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.1880963100000000,  0.3386819600000000,  0.8393050200000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.1880963100000000,  0.6613180400000001,  0.3393050200000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.3840415100000000,  0.5457431300000000,  0.8735687600000001 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.3840415100000000,  0.4542568700000000,  0.3735687600000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.1812699700000000,  0.8961504100000000,  0.7118619899999999 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.1812699700000000,  0.1038495900000000,  0.2118619900000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.8762928400000000,  0.6481662200000000,  0.7827821600000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.8762928400000000,  0.3518337800000000,  0.2827821600000000 ]
     mass: 32.065000
   - symbol: Rb # 23
     coordinates: [  0.5904069600000000,  0.0105371000000000,  0.4515148000000000 ]
     mass: 85.467800
   - symbol: Rb # 24
     coordinates: [  0.5904069600000000,  0.9894629000000000,  0.9515148000000000 ]
     mass: 85.467800
   - symbol: Nb # 25
     coordinates: [  0.1340298000000000,  0.5622815600000000,  0.6851061400000000 ]
     mass: 92.906380
   - symbol: Nb # 26
     coordinates: [  0.1340298000000000,  0.4377184400000000,  0.1851061400000000 ]
     mass: 92.906380
   - symbol: Nb # 27
     coordinates: [  0.1276277100000000,  0.4378104500000000,  0.4733241000000000 ]
     mass: 92.906380
   - symbol: Nb # 28
     coordinates: [  0.1276277100000000,  0.5621895500000000,  0.9733241000000000 ]
     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

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