Materials id 5040 / CaTe2O5 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5040-20180417.tar.lzma <./mp-5040-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5040/ <https://www.materialsproject.org/materials/mp-5040/>`_

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

.. image:: mp-5040-band.png

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

.. image:: mp-5040-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5040-tprops.png

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

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

::

   lattice:
   - [     9.3769568099999994,     0.0000000000000000,    -0.0623690600000000 ] # a
   - [     0.0000000000000000,     5.6720756799999998,     0.0000000000000000 ] # b
   - [    -4.5644806600000001,     0.0000000000000000,    10.0215193399999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5202297800000000,  0.1056795800000000,  0.9057134100000001 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4797702200000000,  0.6056795800000000,  0.5942865899999999 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4797702200000000,  0.8943204200000000,  0.0942865900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5202297800000000,  0.3943204200000000,  0.4057134100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7988166000000000,  0.4697941900000000,  0.6551596800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.2011834000000000,  0.9697941900000000,  0.8448403200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2011834000000000,  0.5302058100000000,  0.3448403200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7988166000000000,  0.0302058100000000,  0.1551596800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7737190200000000,  0.9033741199999999,  0.8998865800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2262809800000000,  0.4033741200000000,  0.6001134200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2262809800000000,  0.0966258800000000,  0.1001134200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7737190200000000,  0.5966258800000001,  0.3998865800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8533335800000000,  0.5014894500000000,  0.2065789800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1466664200000000,  0.0014894500000000,  0.2934210200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1466664200000000,  0.4985105500000000,  0.7934210200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8533335800000000,  0.9985105500000000,  0.7065789800000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8849673500000000,  0.1468203000000000,  0.4128801600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1150326500000000,  0.6468203000000000,  0.0871198400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1150326500000000,  0.8531797000000000,  0.5871198399999999 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8849673500000000,  0.3531797000000000,  0.9128801600000001 ]
     mass: 15.999400
   - symbol: Ca # 21
     coordinates: [  0.9796276700000000,  0.8008826100000001,  0.3605784100000000 ]
     mass: 40.078000
   - symbol: Ca # 22
     coordinates: [  0.0203723300000000,  0.3008826100000000,  0.1394215900000000 ]
     mass: 40.078000
   - symbol: Ca # 23
     coordinates: [  0.0203723300000000,  0.1991173900000000,  0.6394215900000000 ]
     mass: 40.078000
   - symbol: Ca # 24
     coordinates: [  0.9796276700000000,  0.6991173899999999,  0.8605784100000000 ]
     mass: 40.078000
   - symbol: Te # 25
     coordinates: [  0.7345134700000000,  0.1795188400000000,  0.7747999700000000 ]
     mass: 127.600000
   - symbol: Te # 26
     coordinates: [  0.2654865300000000,  0.6795188400000000,  0.7252000300000000 ]
     mass: 127.600000
   - symbol: Te # 27
     coordinates: [  0.2654865300000000,  0.8204811600000000,  0.2252000300000000 ]
     mass: 127.600000
   - symbol: Te # 28
     coordinates: [  0.7345134700000000,  0.3204811600000000,  0.2747999700000000 ]
     mass: 127.600000
   - symbol: Te # 29
     coordinates: [  0.6515842600000000,  0.6477342400000000,  0.5111525200000000 ]
     mass: 127.600000
   - symbol: Te # 30
     coordinates: [  0.3484157400000000,  0.1477342400000000,  0.9888474800000000 ]
     mass: 127.600000
   - symbol: Te # 31
     coordinates: [  0.3484157400000000,  0.3522657600000000,  0.4888474800000000 ]
     mass: 127.600000
   - symbol: Te # 32
     coordinates: [  0.6515842600000000,  0.8522657600000000,  0.0111525200000000 ]
     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
   - 31
   - 32

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