Materials id 12431 / BaBeF4 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-12431-20180417.tar.lzma <./mp-12431-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12431/ <https://www.materialsproject.org/materials/mp-12431/>`_

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

.. image:: mp-12431-band.png

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

.. image:: mp-12431-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12431-tprops.png

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

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

::

   lattice:
   - [     8.8578239399999994,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.2650145100000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.0312292300000001 ] # c
   points:
   - symbol: Be # 1
     coordinates: [  0.5534855100000000,  0.7500000000000000,  0.8069036100000000 ]
     mass: 9.012182
   - symbol: Be # 2
     coordinates: [  0.0534855100000000,  0.7500000000000000,  0.6930963900000000 ]
     mass: 9.012182
   - symbol: Be # 3
     coordinates: [  0.9465144900000000,  0.2500000000000000,  0.3069036100000000 ]
     mass: 9.012182
   - symbol: Be # 4
     coordinates: [  0.4465144900000000,  0.2500000000000000,  0.1930963900000000 ]
     mass: 9.012182
   - symbol: F  # 5
     coordinates: [  0.0798959400000000,  0.9889713800000000,  0.8212616200000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.5798959400000000,  0.5110286200000000,  0.6787383800000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.4201040600000000,  0.0110286200000000,  0.3212616200000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.9201040600000000,  0.4889713800000000,  0.1787383800000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.3872049400000000,  0.7500000000000000,  0.8710537800000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.6127950599999999,  0.2500000000000000,  0.1289462200000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.1127950600000000,  0.2500000000000000,  0.3710537800000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.8872049400000001,  0.7500000000000000,  0.6289462200000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.6738994000000000,  0.7500000000000000,  0.9655897900000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.3261006000000000,  0.2500000000000000,  0.0344102100000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.8261006000000000,  0.2500000000000000,  0.4655897900000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.1738994000000000,  0.7500000000000000,  0.5344102100000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.4201040600000000,  0.4889713800000000,  0.3212616200000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.5798959400000000,  0.9889713800000000,  0.6787383800000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.0798959400000000,  0.5110286200000000,  0.8212616200000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.9201040600000000,  0.0110286200000000,  0.1787383800000000 ]
     mass: 18.998403
   - symbol: Ba # 21
     coordinates: [  0.1875035000000000,  0.7500000000000000,  0.1537136300000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.8124965000000000,  0.2500000000000000,  0.8462863700000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.3124965000000000,  0.2500000000000000,  0.6537136300000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.6875035000000000,  0.7500000000000000,  0.3462863700000000 ]
     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