Materials id 5455 / K6Ti2O7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5455-20180417.tar.lzma <./mp-5455-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5455/ <https://www.materialsproject.org/materials/mp-5455/>`_

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

.. image:: mp-5455-band.png

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

.. image:: mp-5455-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5455-tprops.png

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

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

::

   lattice:
   - [     6.5852811300000003,     0.0000000000000000,     0.0096251300000000 ] # a
   - [     0.0000000000000000,     9.2899252000000008,     0.0000000000000000 ] # b
   - [    -6.2552933399999997,     0.0000000000000000,     9.4635220499999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9631754500000000,  0.1750200100000000,  0.1342262400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0368245500000000,  0.6750200100000000,  0.3657737600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.4975325800000000,  0.3011974200000000,  0.0717792900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5024674200000000,  0.8011974200000000,  0.4282207100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5024674200000000,  0.6988025800000000,  0.9282207099999999 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4975325800000000,  0.1988025800000000,  0.5717792900000001 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7618816899999999,  0.0971579000000000,  0.3057510200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2381183100000000,  0.5971579000000000,  0.1942489800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2381183100000000,  0.9028421000000000,  0.6942489800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7618816899999999,  0.4028421000000000,  0.8057510200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9631754500000000,  0.3249799900000000,  0.6342262400000001 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0368245500000000,  0.8249799900000000,  0.8657737599999999 ]
     mass: 15.999400
   - symbol: K  # 15
     coordinates: [  0.2042373300000000,  0.9725923100000000,  0.4541539100000000 ]
     mass: 39.098300
   - symbol: K  # 16
     coordinates: [  0.7957626700000000,  0.4725923100000000,  0.0458460900000000 ]
     mass: 39.098300
   - symbol: K  # 17
     coordinates: [  0.0577527100000000,  0.1561923800000000,  0.9326716800000000 ]
     mass: 39.098300
   - symbol: K  # 18
     coordinates: [  0.9422472900000000,  0.6561923800000000,  0.5673283200000000 ]
     mass: 39.098300
   - symbol: K  # 19
     coordinates: [  0.9422472900000000,  0.8438076200000000,  0.0673283200000000 ]
     mass: 39.098300
   - symbol: K  # 20
     coordinates: [  0.0577527100000000,  0.3438076200000000,  0.4326716800000000 ]
     mass: 39.098300
   - symbol: K  # 21
     coordinates: [  0.4099742900000000,  0.2046110600000000,  0.7807023000000000 ]
     mass: 39.098300
   - symbol: K  # 22
     coordinates: [  0.5900257100000000,  0.7046110600000000,  0.7192977000000000 ]
     mass: 39.098300
   - symbol: K  # 23
     coordinates: [  0.5900257100000000,  0.7953889400000000,  0.2192977000000000 ]
     mass: 39.098300
   - symbol: K  # 24
     coordinates: [  0.4099742900000000,  0.2953889400000000,  0.2807023000000000 ]
     mass: 39.098300
   - symbol: K  # 25
     coordinates: [  0.7957626700000000,  0.0274076900000000,  0.5458460900000000 ]
     mass: 39.098300
   - symbol: K  # 26
     coordinates: [  0.2042373300000000,  0.5274076900000000,  0.9541539100000000 ]
     mass: 39.098300
   - symbol: Ti # 27
     coordinates: [  0.3096090100000000,  0.8554419700000000,  0.8671534800000000 ]
     mass: 47.867000
   - symbol: Ti # 28
     coordinates: [  0.6903909900000000,  0.3554419700000000,  0.6328465200000000 ]
     mass: 47.867000
   - symbol: Ti # 29
     coordinates: [  0.6903909900000000,  0.1445580300000000,  0.1328465200000000 ]
     mass: 47.867000
   - symbol: Ti # 30
     coordinates: [  0.3096090100000000,  0.6445580300000000,  0.3671534800000000 ]
     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
   - 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