Materials id 1840 / TiO2 / Pbca (61)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-1840-20180417.tar.lzma <./mp-1840-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-1840/ <https://www.materialsproject.org/materials/mp-1840/>`_

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

.. image:: mp-1840-band.png

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

.. image:: mp-1840-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-1840-tprops.png

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

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

::

   lattice:
   - [     5.1291343700000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.1832581300000005,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.4489092100000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.4648822700000000,  0.2699833900000000,  0.3909509500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.9648822700000000,  0.2300166100000000,  0.6090490500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0351177300000000,  0.7300166100000000,  0.8909509500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5351177300000000,  0.7699833900000000,  0.1090490500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5351177300000000,  0.7300166100000000,  0.6090490500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.0351177300000000,  0.7699833900000000,  0.3909509500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9648822700000000,  0.2699833900000000,  0.1090490500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4648822700000000,  0.2300166100000000,  0.8909509500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8154578400000000,  0.0103635000000000,  0.8514392500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3154578400000000,  0.4896365000000000,  0.1485607500000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6845421600000000,  0.9896365000000000,  0.3514392500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1845421600000000,  0.5103635000000000,  0.6485607500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1845421600000000,  0.9896365000000000,  0.1485607500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6845421600000000,  0.5103635000000000,  0.8514392500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3154578400000000,  0.0103635000000000,  0.6485607500000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8154578400000000,  0.4896365000000000,  0.3514392500000000 ]
     mass: 15.999400
   - symbol: Ti # 17
     coordinates: [  0.1383832300000000,  0.3710659700000000,  0.4043282000000000 ]
     mass: 47.867000
   - symbol: Ti # 18
     coordinates: [  0.6383832300000000,  0.1289340300000000,  0.5956718000000000 ]
     mass: 47.867000
   - symbol: Ti # 19
     coordinates: [  0.3616167700000000,  0.6289340300000000,  0.9043282000000000 ]
     mass: 47.867000
   - symbol: Ti # 20
     coordinates: [  0.8616167700000000,  0.8710659700000000,  0.0956718000000000 ]
     mass: 47.867000
   - symbol: Ti # 21
     coordinates: [  0.8616167700000000,  0.6289340300000000,  0.5956718000000000 ]
     mass: 47.867000
   - symbol: Ti # 22
     coordinates: [  0.3616167700000000,  0.8710659700000000,  0.4043282000000000 ]
     mass: 47.867000
   - symbol: Ti # 23
     coordinates: [  0.6383832300000000,  0.3710659700000000,  0.0956718000000000 ]
     mass: 47.867000
   - symbol: Ti # 24
     coordinates: [  0.1383832300000000,  0.1289340300000000,  0.9043282000000000 ]
     mass: 47.867000
   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

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