Materials id 3731 / LiNbO3 / R3c (161)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R3c (161) / R 3 -2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-3731-20180417.tar.lzma <./mp-3731-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3731/ <https://www.materialsproject.org/materials/mp-3731/>`_

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

.. image:: mp-3731-band.png

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

.. image:: mp-3731-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3731-tprops.png

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

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

::

   lattice:
   - [     5.1536286000000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.5768142900000002,     4.4631732800000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.9286547499999998 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6158421800000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4491755100000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9491755100000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7825088400000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2825088400000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1158421800000000 ]
     mass: 6.941000
   - symbol: O  # 7
     coordinates: [  0.7102766800000000,  0.6787635300000000,  0.3971115900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3212364700000000,  0.0315131400000000,  0.3971115900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.9684868599999999,  0.2897233200000000,  0.3971115900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3018201900000000,  0.3454302000000000,  0.5637782600000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6545698000000000,  0.9563899900000000,  0.5637782600000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0436100100000000,  0.6981798100000000,  0.5637782600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3769433500000000,  0.0120968600000000,  0.7304449300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9879031400000000,  0.3648464700000000,  0.7304449300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6351535300000000,  0.6230566500000000,  0.7304449300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9684868599999999,  0.6787635300000000,  0.8971115900000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3212364700000000,  0.2897233200000000,  0.8971115900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7102766800000000,  0.0315131400000000,  0.8971115900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0436100100000000,  0.3454302000000000,  0.0637782600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6545698000000000,  0.6981798100000000,  0.0637782600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.3018201900000000,  0.9563899900000000,  0.0637782600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6351535300000000,  0.0120968600000000,  0.2304449300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.9879031400000000,  0.6230566500000000,  0.2304449300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3769433500000000,  0.3648464700000000,  0.2304449300000000 ]
     mass: 15.999400
   - symbol: Nb # 25
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3330896900000000 ]
     mass: 92.906380
   - symbol: Nb # 26
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4997563600000000 ]
     mass: 92.906380
   - symbol: Nb # 27
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6664230300000000 ]
     mass: 92.906380
   - symbol: Nb # 28
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8330896900000000 ]
     mass: 92.906380
   - symbol: Nb # 29
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9997563600000000 ]
     mass: 92.906380
   - symbol: Nb # 30
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1664230300000000 ]
     mass: 92.906380
   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

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