Materials id 14142 / TiZnO3 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-14142-20180417.tar.lzma <./mp-14142-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14142/ <https://www.materialsproject.org/materials/mp-14142/>`_

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

.. image:: mp-14142-band.png

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

.. image:: mp-14142-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14142-tprops.png

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

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

::

   lattice:
   - [     5.0702449600000001,    -0.0000000100000000,     0.0000000000000000 ] # a
   - [    -2.5351224700000001,     4.3909609400000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.8458823800000008 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9798751100000000,  0.6837504800000000,  0.2459029600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3162495200000000,  0.2961246300000000,  0.2459029600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7038753700000000,  0.0201248900000000,  0.2459029600000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6867915600000000,  0.6495828500000000,  0.0874303700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.9627912900000000,  0.3132084400000000,  0.0874303700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3504171500000000,  0.0372087100000000,  0.0874303700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6465417800000000,  0.0170838200000000,  0.5792363000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9829161800000000,  0.6294579600000000,  0.5792363000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3705420400000000,  0.3534582200000000,  0.5792363000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3534582200000000,  0.9829161800000000,  0.4207637000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6294579600000000,  0.6465417800000000,  0.4207637000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0170838200000000,  0.3705420400000000,  0.4207637000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3132084400000000,  0.3504171500000000,  0.9125696300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6495828500000000,  0.9627912900000000,  0.9125696300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0372087100000000,  0.6867915600000000,  0.9125696300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0201248900000000,  0.3162495200000000,  0.7540970400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2961246300000000,  0.9798751100000000,  0.7540970400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6837504800000000,  0.7038753700000000,  0.7540970400000000 ]
     mass: 15.999400
   - symbol: Ti # 19
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1873922800000000 ]
     mass: 47.867000
   - symbol: Ti # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1459410500000000 ]
     mass: 47.867000
   - symbol: Ti # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5207256099999999 ]
     mass: 47.867000
   - symbol: Ti # 22
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4792743900000000 ]
     mass: 47.867000
   - symbol: Ti # 23
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8540589500000000 ]
     mass: 47.867000
   - symbol: Ti # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8126077200000000 ]
     mass: 47.867000
   - symbol: Zn # 25
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3063235600000000 ]
     mass: 65.409000
   - symbol: Zn # 26
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0270097700000000 ]
     mass: 65.409000
   - symbol: Zn # 27
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6396569000000000 ]
     mass: 65.409000
   - symbol: Zn # 28
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3603431000000000 ]
     mass: 65.409000
   - symbol: Zn # 29
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9729902300000000 ]
     mass: 65.409000
   - symbol: Zn # 30
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6936764399999999 ]
     mass: 65.409000
   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