Materials id 24041 / MgH2SO5 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-24041-20180417.tar.lzma <./mp-24041-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24041/ <https://www.materialsproject.org/materials/mp-24041/>`_

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

.. image:: mp-24041-band.png

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

.. image:: mp-24041-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-24041-tprops.png

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

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

::

   lattice:
   - [     6.6682789700000002,     0.0000000000000000,    -0.0352232800000000 ] # a
   - [     0.0000000000000000,     7.8795317499999999,     0.0000000000000000 ] # b
   - [    -3.2622140200000000,     0.0000000000000000,     6.7730865099999997 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.5944056800000000,  0.4544146000000000,  0.2071282900000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.9055943200000000,  0.9544146000000000,  0.2928717100000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.9055943200000000,  0.0455854000000000,  0.7928717100000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.5944056800000000,  0.5455854000000000,  0.7071282900000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.0944056800000000,  0.9544146000000000,  0.2071282900000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.4055943200000000,  0.4544146000000000,  0.2928717100000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.4055943200000000,  0.5455854000000000,  0.7928717100000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.0944056800000000,  0.0455854000000000,  0.7071282900000000 ]
     mass: 1.007940
   - symbol: O  # 9
     coordinates: [  0.0209524200000000,  0.6908111200000000,  0.5983240399999999 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9790475800000000,  0.6908111200000000,  0.9016759600000001 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4790475800000000,  0.8091888800000000,  0.4016759600000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5209524200000000,  0.8091888800000000,  0.0983240400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7020071900000000,  0.9739205800000000,  0.8422234199999999 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.7979928100000000,  0.4739205800000000,  0.6577765800000001 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.7979928100000000,  0.5260794200000000,  0.1577765800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7020071900000000,  0.0260794200000000,  0.3422234200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5000000000000000,  0.6203630200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0000000000000000,  0.8796369800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.5209524200000000,  0.1908111200000000,  0.5983240399999999 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.4790475800000000,  0.1908111200000000,  0.9016759600000001 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.9790475800000000,  0.3091888800000000,  0.4016759600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.0209524200000000,  0.3091888800000000,  0.0983240400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2020071900000000,  0.4739205800000000,  0.8422234199999999 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.2979928100000000,  0.9739205800000000,  0.6577765800000001 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.2979928100000000,  0.0260794200000000,  0.1577765800000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.2020071900000000,  0.5260794200000000,  0.3422234200000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.0000000000000000,  0.1203630200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.5000000000000000,  0.3796369800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: Mg # 29
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 30
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 31
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 32
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: S  # 33
     coordinates: [  0.0000000000000000,  0.5850587000000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 34
     coordinates: [  0.5000000000000000,  0.9149413000000000,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 35
     coordinates: [  0.5000000000000000,  0.0850587000000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 36
     coordinates: [  0.0000000000000000,  0.4149413000000000,  0.2500000000000000 ]
     mass: 32.065000
   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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36

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