Materials id 3980 / LiSbF6 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-3980-20180417.tar.lzma <./mp-3980-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3980/ <https://www.materialsproject.org/materials/mp-3980/>`_

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

.. image:: mp-3980-band.png

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

.. image:: mp-3980-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3980-tprops.png

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

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

::

   lattice:
   - [     5.1415667799999998,    -0.0000000500000000,     0.0000000000000000 ] # a
   - [    -2.5707833500000001,     4.4527274600000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.6475056899999991 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 6.941000
   - symbol: F  # 4
     coordinates: [  0.9891793300000000,  0.3782386900000000,  0.2526566600000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.3890593600000000,  0.0108206700000000,  0.2526566600000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.0449053600000000,  0.7223926899999999,  0.0806766700000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.6217613100000000,  0.6109406400000000,  0.2526566600000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.2776073100000000,  0.3225126700000000,  0.0806766700000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.6774873300000001,  0.9550946400000000,  0.0806766700000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.6558460000000000,  0.7115720300000000,  0.5859899900000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.0557260300000000,  0.3441540000000000,  0.5859899900000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.7115720300000000,  0.0557260300000000,  0.4140100100000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.2884279700000000,  0.9442739700000000,  0.5859899900000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.9442739700000000,  0.6558460000000000,  0.4140100100000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.3441540000000000,  0.2884279700000000,  0.4140100100000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.3225126700000000,  0.0449053600000000,  0.9193233300000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.7223926899999999,  0.6774873300000001,  0.9193233300000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.3782386900000000,  0.3890593600000000,  0.7473433400000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.9550946400000000,  0.2776073100000000,  0.9193233300000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.6109406400000000,  0.9891793300000000,  0.7473433400000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.0108206700000000,  0.6217613100000000,  0.7473433400000000 ]
     mass: 18.998403
   - symbol: Sb # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 121.760000
   - symbol: Sb # 23
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 121.760000
   - symbol: Sb # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 121.760000
   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