Materials id 5588 / BaSiF6 / R-3m (166)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-5588-20180417.tar.lzma <./mp-5588-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5588/ <https://www.materialsproject.org/materials/mp-5588/>`_

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

.. image:: mp-5588-band.png

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

.. image:: mp-5588-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5588-tprops.png

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

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

::

   lattice:
   - [     7.2055591000000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.6027795500000002,     6.2401972299999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.9679245400000003 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.2229204600000000,  0.4458409400000000,  0.5221078900000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.2229204600000000,  0.7770795400000000,  0.5221078900000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.7770795400000000,  0.2229204600000000,  0.4778921100000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.7770795400000000,  0.5541590600000000,  0.4778921100000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.4458409400000000,  0.2229204600000000,  0.4778921100000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.5541590600000000,  0.7770795400000000,  0.5221078900000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.8895871300000000,  0.7791742699999999,  0.8554412200000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.8895871300000000,  0.1104128700000000,  0.8554412200000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.4437462000000000,  0.5562538000000000,  0.8112254500000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.4437462000000000,  0.8874924000000000,  0.8112254500000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.1125076000000000,  0.5562538000000000,  0.8112254500000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.2208257300000000,  0.1104128700000000,  0.8554412200000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.5562538000000000,  0.1125076000000000,  0.1887745500000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.5562538000000000,  0.4437462000000000,  0.1887745500000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.1104128700000000,  0.8895871300000000,  0.1445587800000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.1104128700000000,  0.2208257300000000,  0.1445587800000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.7791742699999999,  0.8895871300000000,  0.1445587800000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.8874924000000000,  0.4437462000000000,  0.1887745500000000 ]
     mass: 18.998403
   - symbol: Si # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Si # 20
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 28.085500
   - symbol: Si # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 28.085500
   - symbol: Ba # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 137.327000
   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