Materials id 13641 / TiCdO3 / 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-13641-20180417.tar.lzma <./mp-13641-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13641/ <https://www.materialsproject.org/materials/mp-13641/>`_

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

.. image:: mp-13641-band.png

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

.. image:: mp-13641-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13641-tprops.png

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

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

::

   lattice:
   - [     5.2450636900000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.6225318400000002,     4.5423584000000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    14.8456736100000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0567704100000000,  0.7112588900000000,  0.9074539800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2887411100000000,  0.3455115100000000,  0.9074539800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6544884900000000,  0.9432295900000000,  0.9074539800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2765629300000000,  0.9554077700000000,  0.7592126900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6788448500000001,  0.7234370700000000,  0.7592126900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.0445922300000000,  0.3211551500000000,  0.7592126900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7234370700000000,  0.0445922300000000,  0.2407873100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9554077700000000,  0.6788448500000001,  0.2407873100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3211551500000000,  0.2765629300000000,  0.2407873100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9432295900000000,  0.2887411100000000,  0.0925460200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3455115100000000,  0.0567704100000000,  0.0925460200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7112588900000000,  0.6544884900000000,  0.0925460200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3901037400000000,  0.3779255600000000,  0.5741206400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6220744400000000,  0.0121781800000000,  0.5741206400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.9878218200000000,  0.6098962600000000,  0.5741206400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6098962600000000,  0.6220744400000000,  0.4258793600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0121781800000000,  0.3901037400000000,  0.4258793600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3779255600000000,  0.9878218200000000,  0.4258793600000000 ]
     mass: 15.999400
   - symbol: Ti # 19
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8162633700000000 ]
     mass: 47.867000
   - symbol: Ti # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8504033000000000 ]
     mass: 47.867000
   - symbol: Ti # 21
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1495967000000000 ]
     mass: 47.867000
   - symbol: Ti # 22
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1837366300000000 ]
     mass: 47.867000
   - symbol: Ti # 23
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4829300300000000 ]
     mass: 47.867000
   - symbol: Ti # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5170699700000000 ]
     mass: 47.867000
   - symbol: Cd # 25
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6966310700000000 ]
     mass: 112.411000
   - symbol: Cd # 26
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9700355899999999 ]
     mass: 112.411000
   - symbol: Cd # 27
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0299644100000000 ]
     mass: 112.411000
   - symbol: Cd # 28
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3033689300000000 ]
     mass: 112.411000
   - symbol: Cd # 29
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3632977400000000 ]
     mass: 112.411000
   - symbol: Cd # 30
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6367022600000000 ]
     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
   - 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