Materials id 24294 / HgHClO4 / Pbcm (57)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbcm (57) / -P 2c 2b
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-24294-20180417.tar.lzma <./mp-24294-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24294/ <https://www.materialsproject.org/materials/mp-24294/>`_

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

.. image:: mp-24294-band.png

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

.. image:: mp-24294-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-24294-tprops.png

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

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

::

   lattice:
   - [     4.6511766300000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    11.4770144100000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.2147837600000004 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.4479287900000000,  0.5893392200000001,  0.7500000000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.4479287900000000,  0.9106607799999999,  0.2500000000000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.5520712100000000,  0.4106607800000000,  0.2500000000000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.5520712100000000,  0.0893392200000000,  0.7500000000000000 ]
     mass: 1.007940
   - symbol: O  # 5
     coordinates: [  0.4294368900000000,  0.1623801800000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4294368900000000,  0.3376198200000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5705631100000000,  0.8376198200000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5705631100000000,  0.6623801800000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.9463577000000000,  0.1319910800000000,  0.4177520500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9463577000000000,  0.3680089200000000,  0.5822479500000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0536423000000000,  0.8680089200000000,  0.9177520500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0536423000000000,  0.6319910800000000,  0.0822479500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3329934600000000,  0.4565274800000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3329934600000000,  0.0434725200000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6670065400000000,  0.5434725200000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6670065400000000,  0.9565274800000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9463577000000000,  0.3680089200000000,  0.9177520500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.9463577000000000,  0.1319910800000000,  0.0822479500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0536423000000000,  0.6319910800000000,  0.4177520500000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0536423000000000,  0.8680089200000000,  0.5822479500000000 ]
     mass: 15.999400
   - symbol: Cl # 21
     coordinates: [  0.9919661900000000,  0.9403820000000001,  0.7500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 22
     coordinates: [  0.9919661900000000,  0.5596179999999999,  0.2500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 23
     coordinates: [  0.0080338100000000,  0.0596180000000000,  0.2500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 24
     coordinates: [  0.0080338100000000,  0.4403820000000000,  0.7500000000000000 ]
     mass: 35.453000
   - symbol: Hg # 25
     coordinates: [  0.4451675000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 26
     coordinates: [  0.5548325000000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 27
     coordinates: [  0.5548325000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 28
     coordinates: [  0.4451675000000000,  0.2500000000000000,  0.0000000000000000 ]
     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
   - 21
   - 22
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28

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