Materials id 3975 / K2TaF7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3975-20180417.tar.lzma <./mp-3975-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3975/ <https://www.materialsproject.org/materials/mp-3975/>`_

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

.. image:: mp-3975-band.png

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

.. image:: mp-3975-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3975-tprops.png

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

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

::

   lattice:
   - [     5.8629693600000001,     0.0000000000000000,     0.0083660800000000 ] # a
   - [     0.0000000000000000,    12.7534872400000001,     0.0000000000000000 ] # b
   - [    -0.0327534500000000,     0.0000000000000000,     8.5794289199999998 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.4407380000000000,  0.5776545600000000,  0.3684531500000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.5592620000000000,  0.0776545600000000,  0.1315468500000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.5592620000000000,  0.4223454400000000,  0.6315468500000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.4407380000000000,  0.9223454400000000,  0.8684531500000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.8129268900000000,  0.6237035500000000,  0.4969009200000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.1870731100000000,  0.1237035500000000,  0.0030990800000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.1870731100000000,  0.3762964500000000,  0.5030990800000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.8129268900000000,  0.8762964500000000,  0.9969009200000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.7919667000000000,  0.4788291300000000,  0.2878161000000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.2080333000000000,  0.9788291300000000,  0.2121839000000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.2080333000000000,  0.5211708700000000,  0.7121839000000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.7919667000000000,  0.0211708700000000,  0.7878161000000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.9549383900000000,  0.7561575900000000,  0.7997691200000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.0450616100000000,  0.2561575900000000,  0.7002308800000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.0450616100000000,  0.2438424100000000,  0.2002308800000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.9549383900000000,  0.7438424100000000,  0.2997691200000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.5407483300000000,  0.7426498700000000,  0.7902904700000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.4592516700000000,  0.2426498700000000,  0.7097095300000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.4592516700000000,  0.2573501300000000,  0.2097095300000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.5407483300000000,  0.7573501300000000,  0.2902904700000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.9559680300000000,  0.8920993300000000,  0.6108699399999999 ]
     mass: 18.998403
   - symbol: F  # 22
     coordinates: [  0.0440319700000000,  0.3920993300000000,  0.8891300600000001 ]
     mass: 18.998403
   - symbol: F  # 23
     coordinates: [  0.0440319700000000,  0.1079006700000000,  0.3891300600000000 ]
     mass: 18.998403
   - symbol: F  # 24
     coordinates: [  0.9559680300000000,  0.6079006700000000,  0.1108699400000000 ]
     mass: 18.998403
   - symbol: F  # 25
     coordinates: [  0.5374864900000000,  0.8898431000000000,  0.5903309000000000 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.4625135100000000,  0.3898431000000000,  0.9096691000000000 ]
     mass: 18.998403
   - symbol: F  # 27
     coordinates: [  0.4625135100000000,  0.1101569000000000,  0.4096691000000000 ]
     mass: 18.998403
   - symbol: F  # 28
     coordinates: [  0.5374864900000000,  0.6101569000000000,  0.0903309000000000 ]
     mass: 18.998403
   - symbol: K  # 29
     coordinates: [  0.2366876800000000,  0.7834389600000000,  0.0540019000000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.7633123200000000,  0.2834389600000000,  0.4459981000000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.7633123200000000,  0.2165610400000000,  0.9459981000000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.2366876800000000,  0.7165610400000000,  0.5540019000000000 ]
     mass: 39.098300
   - symbol: K  # 33
     coordinates: [  0.7635597900000000,  0.9407175000000000,  0.3192888600000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.2364402100000000,  0.4407175000000000,  0.1807111400000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.2364402100000000,  0.0592825000000000,  0.6807111400000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.7635597900000000,  0.5592825000000000,  0.8192888600000000 ]
     mass: 39.098300
   - symbol: Ta # 37
     coordinates: [  0.7279374700000000,  0.6290146500000000,  0.2779045800000000 ]
     mass: 180.947880
   - symbol: Ta # 38
     coordinates: [  0.2720625300000000,  0.1290146500000000,  0.2220954200000000 ]
     mass: 180.947880
   - symbol: Ta # 39
     coordinates: [  0.2720625300000000,  0.3709853500000000,  0.7220954200000000 ]
     mass: 180.947880
   - symbol: Ta # 40
     coordinates: [  0.7279374700000000,  0.8709853500000000,  0.7779045800000000 ]
     mass: 180.947880
   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

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