Materials id 17008 / CaTeO3 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-17008-20180417.tar.lzma <./mp-17008-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17008/ <https://www.materialsproject.org/materials/mp-17008/>`_

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

.. image:: mp-17008-band.png

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

.. image:: mp-17008-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17008-tprops.png

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

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

::

   lattice:
   - [     8.3754041600000004,     0.0000000000000000,    -0.0370035500000000 ] # a
   - [     0.0000000000000000,     5.6566286000000003,     0.0000000000000000 ] # b
   - [    -3.9025009499999999,     0.0000000000000000,    10.5668659799999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9186185900000000,  0.7777325500000000,  0.7794987100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0813814100000000,  0.2777325500000000,  0.2205012900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8509212200000000,  0.4340439200000000,  0.9492234400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1490787800000000,  0.9340439200000000,  0.0507765600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.4758086600000000,  0.3700799000000000,  0.9049957199999999 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7613697200000000,  0.4716817900000000,  0.2051536200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7518167300000000,  0.2951220700000000,  0.6987487999999999 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2481832700000000,  0.7951220700000000,  0.3012512000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8157769499999999,  0.5002739899999999,  0.4807733300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1842230500000000,  0.0002739900000000,  0.5192266700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8199969900000000,  0.0224228100000000,  0.4986027500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1450520600000000,  0.4334384100000000,  0.7551520100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7841744600000000,  0.9012257200000000,  0.9532782500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2158255400000000,  0.4012257200000000,  0.0467217500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2386302800000000,  0.9716817900000000,  0.7948463800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1800030100000000,  0.5224228100000000,  0.5013972500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8549479400000000,  0.9334384100000001,  0.2448479900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.5241913400000000,  0.8700799000000000,  0.0950042800000000 ]
     mass: 15.999400
   - symbol: Ca # 19
     coordinates: [  0.7011628500000000,  0.1835453300000000,  0.0521661100000000 ]
     mass: 40.078000
   - symbol: Ca # 20
     coordinates: [  0.2988371500000000,  0.6835453300000000,  0.9478338900000000 ]
     mass: 40.078000
   - symbol: Ca # 21
     coordinates: [  0.9988340500000000,  0.1644857700000000,  0.8677791900000000 ]
     mass: 40.078000
   - symbol: Ca # 22
     coordinates: [  0.0203491800000000,  0.7441402900000000,  0.6178523900000000 ]
     mass: 40.078000
   - symbol: Ca # 23
     coordinates: [  0.9796508200000000,  0.2441402900000000,  0.3821476100000000 ]
     mass: 40.078000
   - symbol: Ca # 24
     coordinates: [  0.0011659500000000,  0.6644857700000000,  0.1322208100000000 ]
     mass: 40.078000
   - symbol: Te # 25
     coordinates: [  0.7381711500000000,  0.6655622100000000,  0.8270967500000000 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.2618288500000000,  0.1655622100000000,  0.1729032500000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.3154159400000000,  0.7673012700000000,  0.4774391700000000 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.6845840600000000,  0.2673012700000000,  0.5225608300000000 ]
     mass: 127.600000
   - symbol: Te # 29
     coordinates: [  0.6715499700000001,  0.7490440200000000,  0.2525363400000000 ]
     mass: 127.600000
   - symbol: Te # 30
     coordinates: [  0.3284500300000000,  0.2490440200000000,  0.7474636600000000 ]
     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