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/ `_
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license