Materials id 23803 / GaHO2 / dtg.
===================================================================

- Date page updated: 2015-11-24
- Space group type: Pmn2_1 (31) / P 2ac -2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-23803.tar.lzma <./mp-23803.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23803/ <https://www.materialsproject.org/materials/mp-23803/>`_

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

.. image:: mp-23803-dos.png

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

.. image:: mp-23803-tprops.png

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

.. image:: mp-23803-gruneisen.png

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

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

::

   lattice:
   - [     2.9695393700000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.3015254299999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.9027920199999997 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.5000000000000000,  0.7876242700000000,  0.0135487000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.0000000000000000,  0.2123757300000000,  0.5135487000000000 ]
     mass: 1.007940
   - symbol: O  # 3
     coordinates: [  0.0000000000000000,  0.0094796500000000,  0.6421312800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5000000000000000,  0.9905203500000000,  0.1421312800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0000000000000000,  0.4865320400000000,  0.3557191100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5000000000000000,  0.5134679599999999,  0.8557191100000000 ]
     mass: 15.999400
   - symbol: Ga # 7
     coordinates: [  0.5000000000000000,  0.7317879200000000,  0.5019009000000000 ]
     mass: 69.723000
   - symbol: Ga # 8
     coordinates: [  0.0000000000000000,  0.2682120800000000,  0.0019009000000000 ]
     mass: 69.723000
   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