Materials id 5052 / TiCdO3 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5052-20180417.tar.lzma <./mp-5052-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5052/ <https://www.materialsproject.org/materials/mp-5052/>`_

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

.. image:: mp-5052-band.png

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

.. image:: mp-5052-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5052-tprops.png

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

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

::

   lattice:
   - [     5.4245524700000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.2976609300000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.6575614900000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2142367000000000,  0.7957533000000000,  0.9460596800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7857633000000001,  0.2042467000000000,  0.4460596800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7142366999999999,  0.7042467000000000,  0.9460596800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2857633000000000,  0.2957533000000000,  0.4460596800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1924918800000000,  0.8034105300000000,  0.5430671100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8075081200000001,  0.1965894700000000,  0.0430671100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6924918799999999,  0.6965894700000000,  0.5430671100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3075081200000000,  0.3034105300000000,  0.0430671100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4703240600000000,  0.9072895300000000,  0.2449106300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5296759400000000,  0.0927104700000000,  0.7449106300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9703240600000000,  0.5927104700000000,  0.2449106300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0296759400000000,  0.4072895300000000,  0.7449106300000000 ]
     mass: 15.999400
   - symbol: Ti # 13
     coordinates: [  0.0071581000000000,  0.4993960400000000,  0.5063053300000000 ]
     mass: 47.867000
   - symbol: Ti # 14
     coordinates: [  0.9928419000000001,  0.5006039600000000,  0.0063053300000000 ]
     mass: 47.867000
   - symbol: Ti # 15
     coordinates: [  0.5071580999999999,  0.0006039600000000,  0.5063053300000000 ]
     mass: 47.867000
   - symbol: Ti # 16
     coordinates: [  0.4928419000000000,  0.9993960400000000,  0.0063053300000000 ]
     mass: 47.867000
   - symbol: Cd # 17
     coordinates: [  0.4596244300000000,  0.5101755500000000,  0.7547572299999999 ]
     mass: 112.411000
   - symbol: Cd # 18
     coordinates: [  0.5403755700000000,  0.4898244500000000,  0.2547572300000000 ]
     mass: 112.411000
   - symbol: Cd # 19
     coordinates: [  0.9596244300000000,  0.9898244500000000,  0.7547572299999999 ]
     mass: 112.411000
   - symbol: Cd # 20
     coordinates: [  0.0403755700000000,  0.0101755500000000,  0.2547572300000000 ]
     mass: 112.411000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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