Materials id 6163 / Cs2NaGaF6 / R-3m (166)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-6163-20180417.tar.lzma <./mp-6163-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6163/ <https://www.materialsproject.org/materials/mp-6163/>`_

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

.. image:: mp-6163-band.png

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

.. image:: mp-6163-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6163-tprops.png

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

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

::

   lattice:
   - [     6.2025981699999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.1012990800000000,     5.3716075800000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    30.2496979900000014 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.1467274600000000,  0.2934549200000000,  0.0361892900000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.1467274600000000,  0.8532725400000000,  0.0361892900000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.7065450800000000,  0.8532725400000000,  0.0361892900000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.9601215900000000,  0.4800608000000000,  0.2971440400000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.5199392000000000,  0.0398784100000000,  0.2971440400000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.5199392000000000,  0.4800608000000000,  0.2971440400000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.1903246800000000,  0.3806493400000000,  0.2045592200000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.1903246800000000,  0.8096753200000000,  0.2045592200000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.4763419900000000,  0.5236580100000000,  0.1287741100000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.4763419900000000,  0.9526839900000000,  0.1287741100000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.0473160100000000,  0.5236580100000000,  0.1287741100000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.6193506600000001,  0.8096753200000000,  0.2045592200000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.8133941300000000,  0.6267882500000000,  0.3695226300000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.8133941300000000,  0.1866058700000000,  0.3695226300000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.3732117500000000,  0.1866058700000000,  0.3695226300000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.6267882500000000,  0.8133941300000000,  0.6304773700000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.1866058700000000,  0.3732117500000000,  0.6304773700000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.1866058700000000,  0.8133941300000000,  0.6304773700000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.8569913400000000,  0.7139826800000000,  0.5378925600000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.8569913400000000,  0.1430086600000000,  0.5378925600000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.1430086600000000,  0.8569913400000000,  0.4621074400000000 ]
     mass: 18.998403
   - symbol: F  # 22
     coordinates: [  0.1430086600000000,  0.2860173200000000,  0.4621074400000000 ]
     mass: 18.998403
   - symbol: F  # 23
     coordinates: [  0.7139826800000000,  0.8569913400000000,  0.4621074400000000 ]
     mass: 18.998403
   - symbol: F  # 24
     coordinates: [  0.2860173200000000,  0.1430086600000000,  0.5378925600000000 ]
     mass: 18.998403
   - symbol: F  # 25
     coordinates: [  0.4800608000000000,  0.9601215900000000,  0.7028559599999999 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.4800608000000000,  0.5199392000000000,  0.7028559599999999 ]
     mass: 18.998403
   - symbol: F  # 27
     coordinates: [  0.0398784100000000,  0.5199392000000000,  0.7028559599999999 ]
     mass: 18.998403
   - symbol: F  # 28
     coordinates: [  0.2934549200000000,  0.1467274600000000,  0.9638107100000000 ]
     mass: 18.998403
   - symbol: F  # 29
     coordinates: [  0.8532725400000000,  0.7065450800000000,  0.9638107100000000 ]
     mass: 18.998403
   - symbol: F  # 30
     coordinates: [  0.8532725400000000,  0.1467274600000000,  0.9638107100000000 ]
     mass: 18.998403
   - symbol: F  # 31
     coordinates: [  0.5236580100000000,  0.0473160100000000,  0.8712258899999999 ]
     mass: 18.998403
   - symbol: F  # 32
     coordinates: [  0.5236580100000000,  0.4763419900000000,  0.8712258899999999 ]
     mass: 18.998403
   - symbol: F  # 33
     coordinates: [  0.8096753200000000,  0.1903246800000000,  0.7954407800000000 ]
     mass: 18.998403
   - symbol: F  # 34
     coordinates: [  0.8096753200000000,  0.6193506600000001,  0.7954407800000000 ]
     mass: 18.998403
   - symbol: F  # 35
     coordinates: [  0.3806493400000000,  0.1903246800000000,  0.7954407800000000 ]
     mass: 18.998403
   - symbol: F  # 36
     coordinates: [  0.9526839900000000,  0.4763419900000000,  0.8712258899999999 ]
     mass: 18.998403
   - symbol: Na # 37
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0699123700000000 ]
     mass: 22.989769
   - symbol: Na # 38
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2634209600000000 ]
     mass: 22.989769
   - symbol: Na # 39
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4032457100000000 ]
     mass: 22.989769
   - symbol: Na # 40
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5967542900000000 ]
     mass: 22.989769
   - symbol: Na # 41
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7365790400000000 ]
     mass: 22.989769
   - symbol: Na # 42
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9300876300000001 ]
     mass: 22.989769
   - symbol: Ga # 43
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 69.723000
   - symbol: Ga # 44
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 69.723000
   - symbol: Ga # 45
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 69.723000
   - symbol: Ga # 46
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 69.723000
   - symbol: Ga # 47
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 69.723000
   - symbol: Ga # 48
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 69.723000
   - symbol: Cs # 49
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0513822500000000 ]
     mass: 132.905452
   - symbol: Cs # 50
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2819510800000000 ]
     mass: 132.905452
   - symbol: Cs # 51
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2054632900000000 ]
     mass: 132.905452
   - symbol: Cs # 52
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1278700400000000 ]
     mass: 132.905452
   - symbol: Cs # 53
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3847155900000000 ]
     mass: 132.905452
   - symbol: Cs # 54
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6152844100000000 ]
     mass: 132.905452
   - symbol: Cs # 55
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5387966199999999 ]
     mass: 132.905452
   - symbol: Cs # 56
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4612033800000000 ]
     mass: 132.905452
   - symbol: Cs # 57
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7180489200000000 ]
     mass: 132.905452
   - symbol: Cs # 58
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9486177500000000 ]
     mass: 132.905452
   - symbol: Cs # 59
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8721299600000000 ]
     mass: 132.905452
   - symbol: Cs # 60
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7945367100000000 ]
     mass: 132.905452
   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
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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