Materials id 10798 / HgSeO3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10798-20180417.tar.lzma <./mp-10798-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10798/ <https://www.materialsproject.org/materials/mp-10798/>`_

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

.. image:: mp-10798-band.png

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

.. image:: mp-10798-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10798-tprops.png

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

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

::

   lattice:
   - [     4.8101170299999998,     0.0000000000000000,    -0.0239069000000000 ] # a
   - [     0.0000000000000000,     9.1730740900000001,     0.0000000000000000 ] # b
   - [    -0.0781225300000000,     0.0000000000000000,     7.1105985000000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2067930000000000,  0.8697199300000000,  0.8996998700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7932070000000000,  0.3697199300000000,  0.6003001300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7932070000000000,  0.1302800700000000,  0.1003001300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2067930000000000,  0.6302800700000000,  0.3996998700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2278278100000000,  0.1244879800000000,  0.7335828700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7721721900000000,  0.6244879800000001,  0.7664171300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7721721900000000,  0.8755120199999999,  0.2664171300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2278278100000000,  0.3755120200000000,  0.2335828700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3925662400000000,  0.0903818700000000,  0.3325153300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6074337600000000,  0.5903818700000000,  0.1674846700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6074337600000000,  0.9096181300000000,  0.6674846700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3925662400000000,  0.4096181300000000,  0.8325153300000000 ]
     mass: 15.999400
   - symbol: Se # 13
     coordinates: [  0.2528820200000000,  0.9389998300000000,  0.6779871900000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.7471179800000000,  0.4389998300000000,  0.8220128100000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.7471179800000000,  0.0610001700000000,  0.3220128100000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.2528820200000000,  0.5610001700000000,  0.1779871900000000 ]
     mass: 78.960000
   - symbol: Hg # 17
     coordinates: [  0.2795467000000000,  0.3258483300000000,  0.5325628100000001 ]
     mass: 200.590000
   - symbol: Hg # 18
     coordinates: [  0.7204533000000000,  0.8258483300000000,  0.9674371899999999 ]
     mass: 200.590000
   - symbol: Hg # 19
     coordinates: [  0.7204533000000000,  0.6741516700000000,  0.4674371900000000 ]
     mass: 200.590000
   - symbol: Hg # 20
     coordinates: [  0.2795467000000000,  0.1741516700000000,  0.0325628100000000 ]
     mass: 200.590000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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