Materials id 6782 / Li2ZrTeO6 / R3 (146)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R3 (146) / R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-6782-20180417.tar.lzma <./mp-6782-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6782/ <https://www.materialsproject.org/materials/mp-6782/>`_

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

.. image:: mp-6782-band.png

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

.. image:: mp-6782-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6782-tprops.png

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

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

::

   lattice:
   - [     5.1716636400000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.5858318200000001,     4.4787920899999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.8747408900000000 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2762565000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1198669100000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6095898400000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4532002400000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9429231700000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7865335700000000 ]
     mass: 6.941000
   - symbol: O  # 7
     coordinates: [  0.0032425400000000,  0.6297098600000000,  0.2372240800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3130376700000000,  0.9530385000000000,  0.0769228800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6400008400000000,  0.6869623300000000,  0.0769228800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0469615000000000,  0.3599991600000000,  0.0769228800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3702901400000000,  0.3735326700000000,  0.2372240800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6264673300000000,  0.9967574600000000,  0.2372240800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6699092000000000,  0.9630432000000000,  0.5705574100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9797043400000000,  0.2863718400000000,  0.4102562200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3066675100000000,  0.0202956600000000,  0.4102562200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7136281600000000,  0.6933324900000000,  0.4102562200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0369568000000000,  0.7068660100000000,  0.5705574100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2931339900000000,  0.3300908000000000,  0.5705574100000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3365758700000000,  0.2963765300000000,  0.9038907400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6463710100000000,  0.6197051700000000,  0.7435895500000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.9733341700000000,  0.3536289900000000,  0.7435895500000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3802948300000000,  0.0266658300000000,  0.7435895500000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.7036234700000000,  0.0401993400000000,  0.9038907400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.9598006600000000,  0.6634241300000000,  0.9038907400000000 ]
     mass: 15.999400
   - symbol: Zr # 25
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0004820500000000 ]
     mass: 91.224000
   - symbol: Zr # 26
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3338153800000000 ]
     mass: 91.224000
   - symbol: Zr # 27
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6671487200000000 ]
     mass: 91.224000
   - symbol: Te # 28
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1629536900000000 ]
     mass: 127.600000
   - symbol: Te # 29
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4962870300000000 ]
     mass: 127.600000
   - symbol: Te # 30
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8296203599999999 ]
     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

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