Materials id 7941 / Li6TeO6 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-7941-20180417.tar.lzma <./mp-7941-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7941/ <https://www.materialsproject.org/materials/mp-7941/>`_

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

.. image:: mp-7941-band.png

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

.. image:: mp-7941-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7941-tprops.png

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

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

::

   lattice:
   - [     7.8868302799999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.9434151399999999,     6.8301953700000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.9284434399999997 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.2337391400000000,  0.9680178699999999,  0.6741261500000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.9680178699999999,  0.7342787300000000,  0.3258738500000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.2657212700000000,  0.2337391400000000,  0.3258738500000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.7662608600000000,  0.0319821300000000,  0.3258738500000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.0319821300000000,  0.2657212700000000,  0.6741261500000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.7342787300000000,  0.7662608600000000,  0.6741261500000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.9004058000000000,  0.3013512000000000,  0.0074594900000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.6346845300000000,  0.0676120600000000,  0.6592071800000000 ]
     mass: 6.941000
   - symbol: Li # 9
     coordinates: [  0.9323879400000000,  0.5670724700000001,  0.6592071800000000 ]
     mass: 6.941000
   - symbol: Li # 10
     coordinates: [  0.4329275300000000,  0.3653154700000000,  0.6592071800000000 ]
     mass: 6.941000
   - symbol: Li # 11
     coordinates: [  0.6986488000000000,  0.5990546000000000,  0.0074594900000000 ]
     mass: 6.941000
   - symbol: Li # 12
     coordinates: [  0.4009454000000000,  0.0995942000000000,  0.0074594900000000 ]
     mass: 6.941000
   - symbol: Li # 13
     coordinates: [  0.5670724700000001,  0.6346845300000000,  0.3407928200000000 ]
     mass: 6.941000
   - symbol: Li # 14
     coordinates: [  0.3013512000000000,  0.4009454000000000,  0.9925405100000000 ]
     mass: 6.941000
   - symbol: Li # 15
     coordinates: [  0.5990546000000000,  0.9004058000000000,  0.9925405100000000 ]
     mass: 6.941000
   - symbol: Li # 16
     coordinates: [  0.0995942000000000,  0.6986488000000000,  0.9925405100000000 ]
     mass: 6.941000
   - symbol: Li # 17
     coordinates: [  0.3653154700000000,  0.9323879400000000,  0.3407928200000000 ]
     mass: 6.941000
   - symbol: Li # 18
     coordinates: [  0.0676120600000000,  0.4329275300000000,  0.3407928200000000 ]
     mass: 6.941000
   - symbol: O  # 19
     coordinates: [  0.1691033700000000,  0.7268847700000000,  0.5047782800000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7268847700000000,  0.5577814200000000,  0.4952217200000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.4422185800000000,  0.1691033700000000,  0.4952217200000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8308966300000000,  0.2731152300000000,  0.4952217200000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2731152300000000,  0.4422185800000000,  0.5047782800000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.5577814200000000,  0.8308966300000000,  0.5047782800000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.8357700300000001,  0.0602181100000000,  0.8381116199999999 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3935514400000000,  0.8911147500000000,  0.8285550500000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.1088852500000000,  0.5024367000000000,  0.8285550500000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.4975633000000000,  0.6064485600000000,  0.8285550500000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.9397818900000000,  0.7755519200000000,  0.8381116199999999 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.2244480800000000,  0.1642299700000000,  0.8381116199999999 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5024367000000000,  0.3935514400000000,  0.1714449500000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0602181100000000,  0.2244480800000000,  0.1618883800000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.7755519200000000,  0.8357700300000001,  0.1618883800000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.1642299700000000,  0.9397818900000000,  0.1618883800000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.6064485600000000,  0.1088852500000000,  0.1714449500000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.8911147500000000,  0.4975633000000000,  0.1714449500000000 ]
     mass: 15.999400
   - symbol: Te # 37
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 127.600000
   - symbol: Te # 38
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 127.600000
   - symbol: Te # 39
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 127.600000
   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

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