Materials id 6211 / RbLiSO4 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6211-20180417.tar.lzma <./mp-6211-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6211/ <https://www.materialsproject.org/materials/mp-6211/>`_

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

.. image:: mp-6211-band.png

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

.. image:: mp-6211-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6211-tprops.png

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

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

::

   lattice:
   - [     5.2794847999999996,     0.0000000000000000,     0.0140216400000000 ] # a
   - [     0.0000000000000000,     8.7416365900000006,     0.0000000000000000 ] # b
   - [    -5.2569362200000000,     0.0000000000000000,     9.0825233599999997 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.6664148700000000,  0.3191787000000000,  0.4089975000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.6664148700000000,  0.1808213000000000,  0.9089975000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.3335851300000000,  0.6808213000000000,  0.5910025000000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.3335851300000000,  0.8191787000000000,  0.0910025000000000 ]
     mass: 6.941000
   - symbol: O  # 5
     coordinates: [  0.3662120100000000,  0.2522788700000000,  0.4485354800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3662120100000000,  0.2477211300000000,  0.9485354800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6337879900000000,  0.7477211300000000,  0.5514645200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6337879900000000,  0.7522788700000000,  0.0514645200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5727081800000000,  0.2268240600000000,  0.7117394300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4272918200000000,  0.7268240600000000,  0.7882605700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4272918200000000,  0.7731759400000000,  0.2882605700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5727081800000000,  0.2731759400000000,  0.2117394300000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3347203700000000,  0.0374209000000000,  0.0913341500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6652796300000000,  0.5374209000000000,  0.4086658500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6652796300000000,  0.9625791000000000,  0.9086658500000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3347203700000000,  0.4625791000000000,  0.5913341500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0444943900000000,  0.2663781700000000,  0.0506053400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.9555056100000000,  0.7663781700000000,  0.4493946600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.9555056100000000,  0.7336218300000000,  0.9493946599999999 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0444943900000000,  0.2336218300000000,  0.5506053400000001 ]
     mass: 15.999400
   - symbol: S  # 21
     coordinates: [  0.3296038300000000,  0.2941890000000000,  0.5759464900000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.6703961700000000,  0.7941890000000000,  0.9240535100000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.6703961700000000,  0.7058110000000000,  0.4240535100000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.3296038300000000,  0.2058110000000000,  0.0759464900000000 ]
     mass: 32.065000
   - symbol: Rb # 25
     coordinates: [  0.0029297400000000,  0.4943989700000000,  0.7701367400000000 ]
     mass: 85.467800
   - symbol: Rb # 26
     coordinates: [  0.9970702600000000,  0.9943989700000000,  0.7298632600000000 ]
     mass: 85.467800
   - symbol: Rb # 27
     coordinates: [  0.9970702600000000,  0.5056010300000000,  0.2298632600000000 ]
     mass: 85.467800
   - symbol: Rb # 28
     coordinates: [  0.0029297400000000,  0.0056010300000000,  0.2701367400000000 ]
     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