Materials id 13334 / ZnSnO3 / 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-13334-20180417.tar.lzma <./mp-13334-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13334/ <https://www.materialsproject.org/materials/mp-13334/>`_

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

.. image:: mp-13334-band.png

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

.. image:: mp-13334-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13334-tprops.png

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

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

::

   lattice:
   - [     5.2858999400000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.6429499700000001,     4.5777236300000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    14.0253211899999997 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0092739500000000,  0.7023102500000000,  0.0962089400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2976897500000000,  0.3069637000000000,  0.0962089400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6930363000000000,  0.9907260500000000,  0.0962089400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6310230800000000,  0.6573927200000000,  0.2628756000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0263696400000000,  0.3689769200000000,  0.2628756000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3426072800000000,  0.9736303600000000,  0.2628756000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6759406100000001,  0.0356435800000000,  0.4295422700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9643564200000000,  0.6402970300000000,  0.4295422700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3597029700000000,  0.3240593900000000,  0.4295422700000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2976897500000000,  0.9907260500000000,  0.5962089400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6930363000000000,  0.7023102500000000,  0.5962089400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0092739500000000,  0.3069637000000000,  0.5962089400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3426072800000000,  0.3689769200000000,  0.7628756000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6310230800000000,  0.9736303600000000,  0.7628756000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0263696400000000,  0.6573927200000000,  0.7628756000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9643564200000000,  0.3240593900000000,  0.9295422700000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3597029700000000,  0.0356435800000000,  0.9295422700000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6759406100000001,  0.6402970300000000,  0.9295422700000000 ]
     mass: 15.999400
   - symbol: Zn # 19
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0483757500000000 ]
     mass: 65.409000
   - symbol: Zn # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2150424200000000 ]
     mass: 65.409000
   - symbol: Zn # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3817090900000000 ]
     mass: 65.409000
   - symbol: Zn # 22
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5483757500000001 ]
     mass: 65.409000
   - symbol: Zn # 23
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7150424200000000 ]
     mass: 65.409000
   - symbol: Zn # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8817090900000000 ]
     mass: 65.409000
   - symbol: Sn # 25
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3310641200000000 ]
     mass: 118.710000
   - symbol: Sn # 26
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1643974600000000 ]
     mass: 118.710000
   - symbol: Sn # 27
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6643974600000000 ]
     mass: 118.710000
   - symbol: Sn # 28
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4977307900000000 ]
     mass: 118.710000
   - symbol: Sn # 29
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9977307900000000 ]
     mass: 118.710000
   - symbol: Sn # 30
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8310641200000000 ]
     mass: 118.710000
   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