Materials id 15951 / BeF2 / P3_121 (152)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P3_121 (152) / P 31 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-15951-20180417.tar.lzma <./mp-15951-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15951/ <https://www.materialsproject.org/materials/mp-15951/>`_

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

.. image:: mp-15951-band.png

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

.. image:: mp-15951-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-15951-tprops.png

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

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

::

   lattice:
   - [     4.7443132400000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.3721566100000002,     4.1086957799999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.1957662899999999 ] # c
   points:
   - symbol: Be # 1
     coordinates: [  0.4678058000000000,  0.4678058000000000,  0.5000000000000000 ]
     mass: 9.012182
   - symbol: Be # 2
     coordinates: [  0.0000000000000000,  0.5321942000000000,  0.1666666700000000 ]
     mass: 9.012182
   - symbol: Be # 3
     coordinates: [  0.5321942000000000,  0.0000000000000000,  0.8333333300000000 ]
     mass: 9.012182
   - symbol: F  # 4
     coordinates: [  0.4146426900000000,  0.1437095400000000,  0.6168442900000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.7290668400000000,  0.5853573100000000,  0.2835109500000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.8562904600000000,  0.2709331600000000,  0.9501776199999999 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.1437095400000000,  0.4146426900000000,  0.3831557100000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.5853573100000000,  0.7290668400000000,  0.7164890500000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.2709331600000000,  0.8562904600000000,  0.0498223800000000 ]
     mass: 18.998403
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9

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