Materials id 32684 / HBr / d.g.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P1 (1) / P 1
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-32684.tar.lzma <./mp-32684.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-32684/ <https://www.materialsproject.org/materials/mp-32684/>`_

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

.. image:: mp-32684-dos.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-32684-gruneisen.png

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

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

::

   lattice:
   - [     5.1287925000000003,     0.0000099000000000,    -0.0000000100000000 ] # a
   - [     0.0000099500000000,     5.1664207600000003,     0.0000001000000000 ] # b
   - [     0.0000000000000000,     0.0000001300000000,     6.2629202199999998 ] # c
   points:
   - symbol: Br # 1
     coordinates: [  0.9990617000000001,  0.5072860200000000,  0.9999993400000000 ]
     mass: 79.904000
   - symbol: Br # 2
     coordinates: [  0.4990636300000000,  0.9927154300000000,  0.0000006200000000 ]
     mass: 79.904000
   - symbol: Br # 3
     coordinates: [  0.0009375300000000,  0.0072859200000000,  0.5000007500000000 ]
     mass: 79.904000
   - symbol: Br # 4
     coordinates: [  0.5009382999999999,  0.4927135400000000,  0.4999992900000000 ]
     mass: 79.904000
   - symbol: H  # 5
     coordinates: [  0.2894962900000000,  0.7874526400000000,  0.9999985900000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.7105021900000000,  0.2874542000000000,  0.5000013900000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.2105026800000000,  0.2125463500000000,  0.4999986300000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.7894976800000000,  0.7125459100000000,  0.0000013800000000 ]
     mass: 1.007940
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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