Materials id 4618 / Rb2SeO4 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-4618-20180417.tar.lzma <./mp-4618-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4618/ <https://www.materialsproject.org/materials/mp-4618/>`_

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

.. image:: mp-4618-band.png

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

.. image:: mp-4618-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4618-tprops.png

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

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

::

   lattice:
   - [     8.0191865500000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.1771214700000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.8451895700000005 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7984114000000000,  0.9706802400000000,  0.1519676100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2015886000000000,  0.4706802400000000,  0.8480323900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2984114000000000,  0.5293197600000000,  0.3480323900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7015886000000000,  0.0293197600000000,  0.6519676100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2015886000000000,  0.0293197600000000,  0.8480323900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7984114000000000,  0.5293197600000000,  0.1519676100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7015886000000000,  0.4706802400000000,  0.6519676100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2984114000000000,  0.9706802400000000,  0.3480323900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1959386600000000,  0.2500000000000000,  0.0639134900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8040613400000000,  0.7500000000000000,  0.9360865100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6959386600000000,  0.2500000000000000,  0.4360865100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3040613400000000,  0.7500000000000000,  0.5639134900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.0209846700000000,  0.7500000000000000,  0.4209005200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9790153300000000,  0.2500000000000000,  0.5790994800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5209846700000000,  0.7500000000000000,  0.0790994800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4790153300000000,  0.2500000000000000,  0.9209005200000000 ]
     mass: 15.999400
   - symbol: Se # 17
     coordinates: [  0.2718685200000000,  0.2500000000000000,  0.9201328700000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7281314800000001,  0.7500000000000000,  0.0798671300000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.7718685199999999,  0.2500000000000000,  0.5798671300000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.2281314800000000,  0.7500000000000000,  0.4201328700000000 ]
     mass: 78.960000
   - symbol: Rb # 21
     coordinates: [  0.5075914300000000,  0.2500000000000000,  0.2031151600000000 ]
     mass: 85.467800
   - symbol: Rb # 22
     coordinates: [  0.4924085700000000,  0.7500000000000000,  0.7968848400000000 ]
     mass: 85.467800
   - symbol: Rb # 23
     coordinates: [  0.0075914300000000,  0.2500000000000000,  0.2968848400000000 ]
     mass: 85.467800
   - symbol: Rb # 24
     coordinates: [  0.9924085700000000,  0.7500000000000000,  0.7031151600000000 ]
     mass: 85.467800
   - symbol: Rb # 25
     coordinates: [  0.8314422500000000,  0.2500000000000000,  0.9143530300000000 ]
     mass: 85.467800
   - symbol: Rb # 26
     coordinates: [  0.1685577500000000,  0.7500000000000000,  0.0856469700000000 ]
     mass: 85.467800
   - symbol: Rb # 27
     coordinates: [  0.3314422500000000,  0.2500000000000000,  0.5856469700000000 ]
     mass: 85.467800
   - symbol: Rb # 28
     coordinates: [  0.6685577500000000,  0.7500000000000000,  0.4143530300000000 ]
     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

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