Materials id 24044 / CaH12(BrO3)2 / P321 (150)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P321 (150) / P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-24044-20180417.tar.lzma <./mp-24044-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24044/ <https://www.materialsproject.org/materials/mp-24044/>`_

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

.. image:: mp-24044-band.png

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

.. image:: mp-24044-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-24044-tprops.png

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

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

::

   lattice:
   - [     7.9993479599999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.9996739799999999,     6.9276385400000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     3.9154577800000001 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.6727807200000000,  0.5737508700000000,  0.8978468200000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.9009701400000000,  0.3272192800000000,  0.8978468200000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.4262491300000000,  0.0990298600000000,  0.8978468200000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.0990298600000000,  0.4262491300000000,  0.1021531800000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.5737508700000000,  0.6727807200000000,  0.1021531800000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.3272192800000000,  0.9009701400000000,  0.1021531800000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.3373914000000000,  0.2248228200000000,  0.4725919100000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.8874314200000000,  0.6626086000000000,  0.4725919100000000 ]
     mass: 1.007940
   - symbol: H  # 9
     coordinates: [  0.7751771800000000,  0.1125685800000000,  0.4725919100000000 ]
     mass: 1.007940
   - symbol: H  # 10
     coordinates: [  0.6626086000000000,  0.8874314200000000,  0.5274080900000000 ]
     mass: 1.007940
   - symbol: H  # 11
     coordinates: [  0.2248228200000000,  0.3373914000000000,  0.5274080900000000 ]
     mass: 1.007940
   - symbol: H  # 12
     coordinates: [  0.1125685800000000,  0.7751771800000000,  0.5274080900000000 ]
     mass: 1.007940
   - symbol: O  # 13
     coordinates: [  0.0000000000000000,  0.3025907700000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6974092300000000,  0.6974092300000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3025907700000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0000000000000000,  0.7942932100000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2057067900000000,  0.2057067900000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7942932100000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: Ca # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Br # 20
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5725093600000000 ]
     mass: 79.904000
   - symbol: Br # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4274906400000000 ]
     mass: 79.904000
   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