Materials id 6305 / K3TiO4F3 / Cmcm (63)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6305-20180417.tar.lzma <./mp-6305-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6305/ <https://www.materialsproject.org/materials/mp-6305/>`_

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

.. image:: mp-6305-band.png

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

.. image:: mp-6305-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6305-tprops.png

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

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

::

   lattice:
   - [     9.4057845600000007,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.2703052300000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.8943823299999991 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7900305399999999,  0.2586589200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2099694600000000,  0.7413410800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7900305399999999,  0.7413410800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2099694600000000,  0.2586589200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8552371400000000,  0.4199568100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1447628600000000,  0.5800431900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8552371400000000,  0.5800431900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1447628600000000,  0.4199568100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2900305400000000,  0.7586589200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7099694600000001,  0.2413410800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2900305400000000,  0.2413410800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7099694600000001,  0.7586589200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3552371400000000,  0.9199568100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6447628600000000,  0.0800431900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3552371400000000,  0.0800431900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6447628600000000,  0.9199568100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: F  # 17
     coordinates: [  0.0000000000000000,  0.0175213700000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.0000000000000000,  0.9824786300000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.0000000000000000,  0.2368252100000000,  0.5324892600000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.0000000000000000,  0.7631747900000000,  0.0324892600000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.0000000000000000,  0.2368252100000000,  0.9675107400000000 ]
     mass: 18.998403
   - symbol: F  # 22
     coordinates: [  0.0000000000000000,  0.7631747900000000,  0.4675107400000000 ]
     mass: 18.998403
   - symbol: F  # 23
     coordinates: [  0.5000000000000000,  0.5175213700000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 24
     coordinates: [  0.5000000000000000,  0.4824786300000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 25
     coordinates: [  0.5000000000000000,  0.7368252100000000,  0.5324892600000000 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.5000000000000000,  0.2631747900000000,  0.0324892600000000 ]
     mass: 18.998403
   - symbol: F  # 27
     coordinates: [  0.5000000000000000,  0.7368252100000000,  0.9675107400000000 ]
     mass: 18.998403
   - symbol: F  # 28
     coordinates: [  0.5000000000000000,  0.2631747900000000,  0.4675107400000000 ]
     mass: 18.998403
   - symbol: K  # 29
     coordinates: [  0.0000000000000000,  0.6993054500000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.0000000000000000,  0.3006945500000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.2981321500000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.7018678500000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 33
     coordinates: [  0.2981321500000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.7018678500000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.5000000000000000,  0.1993054500000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.5000000000000000,  0.8006945500000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 37
     coordinates: [  0.7981321500000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.2018678500000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.7981321500000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.2018678500000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: Ti # 41
     coordinates: [  0.0000000000000000,  0.7427183200000000,  0.2500000000000000 ]
     mass: 47.867000
   - symbol: Ti # 42
     coordinates: [  0.0000000000000000,  0.2572816800000000,  0.7500000000000000 ]
     mass: 47.867000
   - symbol: Ti # 43
     coordinates: [  0.5000000000000000,  0.2427183200000000,  0.2500000000000000 ]
     mass: 47.867000
   - symbol: Ti # 44
     coordinates: [  0.5000000000000000,  0.7572816800000000,  0.7500000000000000 ]
     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
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44

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