Materials id 5431 / BaTeO3 / P2_1/m (11)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/m (11) / -P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5431-20180417.tar.lzma <./mp-5431-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5431/ <https://www.materialsproject.org/materials/mp-5431/>`_

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

.. image:: mp-5431-band.png

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

.. image:: mp-5431-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5431-tprops.png

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

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

::

   lattice:
   - [     4.5399537099999998,     0.0000000000000000,     0.0310078200000000 ] # a
   - [     0.0000000000000000,     5.9766746299999998,     0.0000000000000000 ] # b
   - [    -2.0100594500000000,     0.0000000000000000,     6.7731919400000002 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1766057300000000,  0.4871963100000000,  0.3253601000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8233942700000000,  0.9871963100000000,  0.6746399000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8233942700000000,  0.5128036900000000,  0.6746399000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1766057300000000,  0.0128036900000000,  0.3253601000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6413052299999999,  0.2500000000000000,  0.1058781200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3586947700000000,  0.7500000000000000,  0.8941218800000000 ]
     mass: 15.999400
   - symbol: Te # 7
     coordinates: [  0.9281846500000001,  0.7500000000000000,  0.8567149200000000 ]
     mass: 127.600000
   - symbol: Te # 8
     coordinates: [  0.0718153500000000,  0.2500000000000000,  0.1432850800000000 ]
     mass: 127.600000
   - symbol: Ba # 9
     coordinates: [  0.6637494500000000,  0.7500000000000000,  0.3140250000000000 ]
     mass: 137.327000
   - symbol: Ba # 10
     coordinates: [  0.3362505500000000,  0.2500000000000000,  0.6859750000000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10

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