Materials id 306 / B2O3 / 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-306-20180417.tar.lzma <./mp-306-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-306/ <https://www.materialsproject.org/materials/mp-306/>`_

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

.. image:: mp-306-band.png

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

.. image:: mp-306-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-306-tprops.png

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

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

::

   lattice:
   - [     4.3506203499999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.1753101799999999,     3.7677477399999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.3398147399999996 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.3977500900000000,  0.2339989200000000,  0.7253998800000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.7660010800000000,  0.1637511500000000,  0.0587332100000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.8362488500000000,  0.6022499100000001,  0.3920665500000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.1637511500000000,  0.7660010800000000,  0.9412667900000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.2339989200000000,  0.3977500900000000,  0.2746001200000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.6022499100000001,  0.8362488500000000,  0.6079334500000000 ]
     mass: 10.811000
   - symbol: O  # 7
     coordinates: [  0.4487986400000000,  0.8510222500000000,  0.0399783600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4022236100000000,  0.5512013600000000,  0.7066450200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1489777500000000,  0.5977763900000000,  0.3733116900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1576126800000000,  0.0000000000000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0000000000000000,  0.1576126800000000,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8423873200000001,  0.8423873200000001,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8510222500000000,  0.4487986400000000,  0.9600216400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.5512013600000000,  0.4022236100000000,  0.2933549800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5977763900000000,  0.1489777500000000,  0.6266883100000000 ]
     mass: 15.999400
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15

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