Materials id 16184 / Rb2B2Se7 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16184-20180417.tar.lzma <./mp-16184-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16184/ <https://www.materialsproject.org/materials/mp-16184/>`_

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

.. image:: mp-16184-band.png

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

.. image:: mp-16184-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16184-tprops.png

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

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

::

   lattice:
   - [    15.7924125600000007,     0.0000000000000000,     0.2349203200000000 ] # a
   - [     0.0000000000000000,     7.3354013900000004,     0.0000000000000000 ] # b
   - [    -6.7841626100000001,     0.0000000000000000,    10.5529609400000002 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.1164686200000000,  0.2693824800000000,  0.3476209600000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.8835313800000000,  0.2693824800000000,  0.1523790400000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.8835313800000000,  0.7306175200000000,  0.6523790400000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.1164686200000000,  0.7306175200000000,  0.8476209600000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.6164686200000000,  0.7693824800000000,  0.3476209600000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.3835313800000000,  0.7693824800000000,  0.1523790400000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.3835313800000000,  0.2306175200000000,  0.6523790400000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.6164686200000000,  0.2306175200000000,  0.8476209600000000 ]
     mass: 10.811000
   - symbol: Se # 9
     coordinates: [  0.6290186300000000,  0.2021215900000000,  0.0169136500000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.8709813700000000,  0.7021215900000000,  0.4830863500000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.3709813700000000,  0.7978784100000000,  0.9830863500000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.1290186300000000,  0.2978784100000000,  0.5169136500000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.2287382800000000,  0.6230551500000000,  0.8329316300000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.2712617200000000,  0.1230551500000000,  0.6670683700000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.7712617200000000,  0.3769448500000000,  0.1670683700000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.7287382800000000,  0.8769448500000000,  0.3329316300000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.0818631300000000,  0.9841588100000001,  0.7678186900000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.9181368700000000,  0.9841588100000001,  0.7321813100000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.9181368700000000,  0.0158411900000000,  0.2321813100000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.0818631300000000,  0.0158411900000000,  0.2678186900000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.0000000000000000,  0.5494614000000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.0000000000000000,  0.4505386000000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.1290186300000000,  0.7021215900000000,  0.0169136500000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.3709813700000000,  0.2021215900000000,  0.4830863500000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.8709813700000000,  0.2978784100000000,  0.9830863500000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.6290186300000000,  0.7978784100000000,  0.5169136500000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.7287382800000000,  0.1230551500000000,  0.8329316300000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.7712617200000000,  0.6230551500000000,  0.6670683700000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.2712617200000000,  0.8769448500000000,  0.1670683700000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.2287382800000000,  0.3769448500000000,  0.3329316300000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.5818631300000000,  0.4841588100000000,  0.7678186900000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.4181368700000000,  0.4841588100000000,  0.7321813100000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.4181368700000000,  0.5158411899999999,  0.2321813100000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.5818631300000000,  0.5158411899999999,  0.2678186900000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.5000000000000000,  0.0494614000000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.5000000000000000,  0.9505386000000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Rb # 37
     coordinates: [  0.1043620100000000,  0.7744867800000000,  0.5202369500000000 ]
     mass: 85.467800
   - symbol: Rb # 38
     coordinates: [  0.3956379900000000,  0.2744867800000000,  0.9797630500000000 ]
     mass: 85.467800
   - symbol: Rb # 39
     coordinates: [  0.8956379900000000,  0.2255132200000000,  0.4797630500000000 ]
     mass: 85.467800
   - symbol: Rb # 40
     coordinates: [  0.6043620100000000,  0.7255132200000000,  0.0202369500000000 ]
     mass: 85.467800
   - symbol: Rb # 41
     coordinates: [  0.6043620100000000,  0.2744867800000000,  0.5202369500000000 ]
     mass: 85.467800
   - symbol: Rb # 42
     coordinates: [  0.8956379900000000,  0.7744867800000000,  0.9797630500000000 ]
     mass: 85.467800
   - symbol: Rb # 43
     coordinates: [  0.3956379900000000,  0.7255132200000000,  0.4797630500000000 ]
     mass: 85.467800
   - symbol: Rb # 44
     coordinates: [  0.1043620100000000,  0.2255132200000000,  0.0202369500000000 ]
     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
   - 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