Materials id 3996 / GaAsO4 / 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-3996-20180417.tar.lzma <./mp-3996-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3996/ <https://www.materialsproject.org/materials/mp-3996/>`_

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

.. image:: mp-3996-band.png

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

.. image:: mp-3996-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3996-tprops.png

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

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

::

   lattice:
   - [     5.0038689800000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.5019344900000000,     4.3334776599999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.4615782900000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2965122600000000,  0.3965539100000000,  0.1287372700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6034460900000000,  0.8999583500000000,  0.4620706000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1000416500000000,  0.7034877400000000,  0.7954039300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8999583500000000,  0.6034460900000000,  0.5379294000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7034877400000000,  0.1000416500000000,  0.2045960700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3965539100000000,  0.2965122600000000,  0.8712627300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3962987200000000,  0.3178695000000000,  0.3824015400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6821305000000000,  0.0784292200000000,  0.7157348700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.9215707800000000,  0.6037012800000000,  0.0490682000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0784292200000000,  0.6821305000000000,  0.2842651300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6037012800000000,  0.9215707800000000,  0.9509318000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3178695000000000,  0.3962987200000000,  0.6175984600000000 ]
     mass: 15.999400
   - symbol: Ga # 13
     coordinates: [  0.4512375400000000,  0.0000000000000000,  0.3333333300000000 ]
     mass: 69.723000
   - symbol: Ga # 14
     coordinates: [  0.0000000000000000,  0.4512375400000000,  0.6666666700000000 ]
     mass: 69.723000
   - symbol: Ga # 15
     coordinates: [  0.5487624600000000,  0.5487624600000000,  0.0000000000000000 ]
     mass: 69.723000
   - symbol: As # 16
     coordinates: [  0.4496285600000000,  0.0000000000000000,  0.8333333300000000 ]
     mass: 74.921600
   - symbol: As # 17
     coordinates: [  0.0000000000000000,  0.4496285600000000,  0.1666666700000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.5503714400000000,  0.5503714400000000,  0.5000000000000000 ]
     mass: 74.921600
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18

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