Materials id 12240 / Na2LiBe2F7 / P-42_1m (113)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-42_1m (113) / P -4 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-12240-20180417.tar.lzma <./mp-12240-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12240/ <https://www.materialsproject.org/materials/mp-12240/>`_

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

.. image:: mp-12240-band.png

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

.. image:: mp-12240-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12240-tprops.png

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

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

::

   lattice:
   - [     7.5833502099999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.5833502099999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.8027584900000004 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Be # 3
     coordinates: [  0.3590215900000000,  0.8590215900000000,  0.9317405400000000 ]
     mass: 9.012182
   - symbol: Be # 4
     coordinates: [  0.1409784100000000,  0.3590215900000000,  0.0682594600000000 ]
     mass: 9.012182
   - symbol: Be # 5
     coordinates: [  0.6409784100000000,  0.1409784100000000,  0.9317405400000000 ]
     mass: 9.012182
   - symbol: Be # 6
     coordinates: [  0.8590215900000000,  0.6409784100000000,  0.0682594600000000 ]
     mass: 9.012182
   - symbol: F  # 7
     coordinates: [  0.6844247000000000,  0.5833969200000000,  0.2068045800000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.3155753000000000,  0.4166030800000000,  0.2068045800000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.5833969200000000,  0.3155753000000000,  0.7931954200000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.4166030800000000,  0.6844247000000000,  0.7931954200000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8187219500000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1812780500000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.1413847700000000,  0.3586152300000000,  0.7518347500000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.3586152300000000,  0.8586152300000000,  0.2481652500000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.6413847700000000,  0.1413847700000000,  0.2481652500000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.8586152300000000,  0.6413847700000000,  0.7518347500000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.8155753000000000,  0.0833969200000000,  0.7931954200000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.0833969200000000,  0.1844247000000000,  0.2068045800000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.9166030800000000,  0.8155753000000000,  0.2068045800000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.1844247000000000,  0.9166030800000000,  0.7931954200000000 ]
     mass: 18.998403
   - symbol: Na # 21
     coordinates: [  0.6658740300000000,  0.8341259700000000,  0.4922473000000000 ]
     mass: 22.989769
   - symbol: Na # 22
     coordinates: [  0.8341259700000000,  0.3341259700000000,  0.5077526999999999 ]
     mass: 22.989769
   - symbol: Na # 23
     coordinates: [  0.1658740300000000,  0.6658740300000000,  0.5077526999999999 ]
     mass: 22.989769
   - symbol: Na # 24
     coordinates: [  0.3341259700000000,  0.1658740300000000,  0.4922473000000000 ]
     mass: 22.989769
   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

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