Materials id 7012 / KRb2YF6 / 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-7012-20180417.tar.lzma <./mp-7012-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7012/ <https://www.materialsproject.org/materials/mp-7012/>`_

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

.. image:: mp-7012-band.png

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

.. image:: mp-7012-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7012-tprops.png

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

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

::

   lattice:
   - [     6.4837415299999996,     0.0000000000000000,     0.0032917700000000 ] # a
   - [     0.0000000000000000,     6.6719464500000001,     0.0000000000000000 ] # b
   - [    -6.4363264400000002,     0.0000000000000000,     9.2075427399999992 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.2370987500000000,  0.2372674300000000,  0.5569803300000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.7629012500000000,  0.7372674299999999,  0.9430196700000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.7629012500000000,  0.7627325700000001,  0.4430196700000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.2370987500000000,  0.2627325700000000,  0.0569803300000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.6899457500000000,  0.3148730200000000,  0.4571085500000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.3100542500000000,  0.8148730199999999,  0.0428914500000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.3100542500000000,  0.6851269800000001,  0.5428914500000001 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.6899457500000000,  0.1851269800000000,  0.9571085499999999 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.8693958300000000,  0.0400803200000000,  0.7758066200000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.1306041700000000,  0.5400803199999999,  0.7241933800000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.1306041700000000,  0.9599196800000001,  0.2241933800000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.8693958300000000,  0.4599196800000000,  0.2758066200000000 ]
     mass: 18.998403
   - symbol: K  # 13
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 14
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: Rb # 15
     coordinates: [  0.2664236000000000,  0.5465881299999999,  0.2519994800000000 ]
     mass: 85.467800
   - symbol: Rb # 16
     coordinates: [  0.2664236000000000,  0.9534118700000001,  0.7519994800000001 ]
     mass: 85.467800
   - symbol: Rb # 17
     coordinates: [  0.7335764000000000,  0.0465881300000000,  0.2480005200000000 ]
     mass: 85.467800
   - symbol: Rb # 18
     coordinates: [  0.7335764000000000,  0.4534118700000000,  0.7480005199999999 ]
     mass: 85.467800
   - symbol: Y  # 19
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 88.905850
   - symbol: Y  # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 88.905850
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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