Materials id 4185 / Na3ScF6 / 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-4185-20180417.tar.lzma <./mp-4185-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4185/ <https://www.materialsproject.org/materials/mp-4185/>`_

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

.. image:: mp-4185-band.png

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

.. image:: mp-4185-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4185-tprops.png

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

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

::

   lattice:
   - [     5.5723779599999999,     0.0000000000000000,     0.0079921100000000 ] # a
   - [     0.0000000000000000,     5.8128429300000004,     0.0000000000000000 ] # b
   - [    -5.4473072699999996,     0.0000000000000000,     8.0843582699999992 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.7513017700000000,  0.7847570100000000,  0.0801151200000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.2486982300000000,  0.2847570100000000,  0.4198848800000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.2486982300000000,  0.2152429900000000,  0.9198848800000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.7513017700000000,  0.7152429900000000,  0.5801151200000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.1500519200000000,  0.6792332599999999,  0.9464656400000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.8499480800000000,  0.1792332600000000,  0.5535343600000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.8499480800000000,  0.3207667400000000,  0.0535343600000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.1500519200000000,  0.8207667400000001,  0.4464656400000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.3958811600000000,  0.9313418600000000,  0.2695333400000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.6041188400000000,  0.4313418600000000,  0.2304666600000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.6041188400000000,  0.0686581400000000,  0.7304666600000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.3958811600000000,  0.5686581400000000,  0.7695333400000000 ]
     mass: 18.998403
   - symbol: Na # 13
     coordinates: [  0.7774114600000001,  0.4433362400000000,  0.7600054000000001 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.2225885400000000,  0.9433362400000000,  0.7399945999999999 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.2225885400000000,  0.5566637600000000,  0.2399946000000000 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.7774114600000001,  0.0566637600000000,  0.2600054000000000 ]
     mass: 22.989769
   - symbol: Na # 17
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Sc # 19
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 44.955912
   - symbol: Sc # 20
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 44.955912
   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