Materials id 3032 / RbBF4 / 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-3032-20180417.tar.lzma <./mp-3032-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3032/ <https://www.materialsproject.org/materials/mp-3032/>`_

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

.. image:: mp-3032-band.png

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

.. image:: mp-3032-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3032-tprops.png

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

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

::

   lattice:
   - [     9.1166390199999991,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.5784073300000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.3005334700000004 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.9401913600000000,  0.2500000000000000,  0.6938495800000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.4401913600000000,  0.2500000000000000,  0.8061504200000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.5598086400000000,  0.7500000000000000,  0.1938495800000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.0598086400000000,  0.7500000000000000,  0.3061504200000000 ]
     mass: 10.811000
   - symbol: F  # 5
     coordinates: [  0.5768456199999999,  0.5436872200000000,  0.3057769400000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.0768456200000000,  0.9563127800000000,  0.1942230600000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.9231543800000001,  0.4563127800000000,  0.8057769400000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.4231543800000000,  0.0436872200000000,  0.6942230600000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.0807113000000000,  0.2500000000000000,  0.6157309300000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.9192887000000000,  0.7500000000000000,  0.3842690700000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.4192887000000000,  0.7500000000000000,  0.1157309300000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.5807113000000000,  0.2500000000000000,  0.8842690700000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.8304601200000000,  0.2500000000000000,  0.5580441200000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.1695398800000000,  0.7500000000000000,  0.4419558800000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.6695398800000000,  0.7500000000000000,  0.0580441200000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.3304601200000000,  0.2500000000000000,  0.9419558800000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.9231543800000001,  0.0436872200000000,  0.8057769400000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.0768456200000000,  0.5436872200000000,  0.1942230600000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.5768456199999999,  0.9563127800000000,  0.3057769400000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.4231543800000000,  0.4563127800000000,  0.6942230600000000 ]
     mass: 18.998403
   - symbol: Rb # 21
     coordinates: [  0.8134265000000001,  0.2500000000000000,  0.1596179700000000 ]
     mass: 85.467800
   - symbol: Rb # 22
     coordinates: [  0.1865735000000000,  0.7500000000000000,  0.8403820300000000 ]
     mass: 85.467800
   - symbol: Rb # 23
     coordinates: [  0.6865734999999999,  0.7500000000000000,  0.6596179700000000 ]
     mass: 85.467800
   - symbol: Rb # 24
     coordinates: [  0.3134265000000000,  0.2500000000000000,  0.3403820300000000 ]
     mass: 85.467800
   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