Materials id 23547 / Ba7(ClF6)2 / P-6 (174)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-6 (174) / P -6
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-23547-20180417.tar.lzma <./mp-23547-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23547/ <https://www.materialsproject.org/materials/mp-23547/>`_

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

.. image:: mp-23547-band.png

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

.. image:: mp-23547-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23547-tprops.png

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

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

::

   lattice:
   - [    10.6056120299999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -5.3028060100000003,     9.1847294399999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.1426251699999996 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.0497665200000000,  0.6136985800000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.3863014200000000,  0.4360679300000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.5639320700000000,  0.9502334800000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.2161385500000000,  0.0972966600000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.9027033400000000,  0.1188418900000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.8811581100000000,  0.7838614500000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.6308036700000000,  0.5681062300000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.9373025600000000,  0.3691963300000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.4318937700000000,  0.0626974400000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.1213595700000000,  0.8443249500000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.1556750500000000,  0.2770346200000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.7229653800000000,  0.8786404300000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: Cl # 13
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5000000000000000 ]
     mass: 35.453000
   - symbol: Cl # 14
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0000000000000000 ]
     mass: 35.453000
   - symbol: Ba # 15
     coordinates: [  0.8893714100000000,  0.5902700800000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 16
     coordinates: [  0.5974081700000000,  0.7112735300000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 17
     coordinates: [  0.1138653700000000,  0.4025918300000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.2887264700000000,  0.8861346300000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.4097299200000000,  0.2991013300000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.7008986699999999,  0.1106285900000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 21
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     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

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