Materials id 23979 / K3H(SeO4)2 / 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-23979-20180417.tar.lzma <./mp-23979-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23979/ <https://www.materialsproject.org/materials/mp-23979/>`_

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

.. image:: mp-23979-band.png

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

.. image:: mp-23979-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23979-tprops.png

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

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

::

   lattice:
   - [    15.0983835600000003,     0.0000000000000000,    -0.0786768500000000 ] # a
   - [     0.0000000000000000,     5.9800500999999997,     0.0000000000000000 ] # b
   - [    -2.4279881699999999,     0.0000000000000000,     9.8580828799999995 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 1.007940
   - symbol: O  # 5
     coordinates: [  0.1284254700000000,  0.4583802900000000,  0.8797935500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3715745300000000,  0.9583802900000000,  0.6202064500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3715745300000000,  0.0416197100000000,  0.1202064500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1284254700000000,  0.5416197100000000,  0.3797935500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1552624600000000,  0.2517106100000000,  0.1287000700000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3447375400000000,  0.7517106099999999,  0.3712999300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3447375400000000,  0.2482893900000000,  0.8712999299999999 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1552624600000000,  0.7482893900000001,  0.6287000700000001 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1594591200000000,  0.9955060400000000,  0.4025174100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3405408800000000,  0.4955060400000000,  0.0974825900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3405408800000000,  0.5044939600000000,  0.5974825900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1594591200000000,  0.0044939600000000,  0.9025174100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0016092000000000,  0.8277003200000000,  0.4363676800000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.4983908000000000,  0.3277003200000000,  0.0636323200000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.4983908000000000,  0.6722996800000000,  0.5636323200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0016092000000000,  0.1722996800000000,  0.9363676800000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.6284254700000000,  0.9583802900000000,  0.8797935500000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8715745300000000,  0.4583802900000000,  0.6202064500000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8715745300000000,  0.5416197100000000,  0.1202064500000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6284254700000000,  0.0416197100000000,  0.3797935500000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.6552624600000000,  0.7517106099999999,  0.1287000700000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8447375400000000,  0.2517106100000000,  0.3712999300000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8447375400000000,  0.7482893900000001,  0.8712999299999999 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.6552624600000000,  0.2482893900000000,  0.6287000700000001 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6594591200000000,  0.4955060400000000,  0.4025174100000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.8405408800000000,  0.9955060400000000,  0.0974825900000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.8405408800000000,  0.0044939600000000,  0.5974825900000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.6594591200000000,  0.5044939600000000,  0.9025174100000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.5016092000000000,  0.3277003200000000,  0.4363676800000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.9983908000000000,  0.8277003200000000,  0.0636323200000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.9983908000000000,  0.1722996800000000,  0.5636323200000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.5016092000000000,  0.6722996800000000,  0.9363676800000000 ]
     mass: 15.999400
   - symbol: K  # 37
     coordinates: [  0.0000000000000000,  0.2415704900000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.0000000000000000,  0.7584295100000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.1925487800000000,  0.2722852900000000,  0.6514472900000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.3074512200000000,  0.7722852900000000,  0.8485527100000000 ]
     mass: 39.098300
   - symbol: K  # 41
     coordinates: [  0.1925487800000000,  0.7277147100000000,  0.1514472900000000 ]
     mass: 39.098300
   - symbol: K  # 42
     coordinates: [  0.3074512200000000,  0.2277147100000000,  0.3485527100000000 ]
     mass: 39.098300
   - symbol: K  # 43
     coordinates: [  0.5000000000000000,  0.7415704900000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 44
     coordinates: [  0.5000000000000000,  0.2584295100000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 45
     coordinates: [  0.6925487800000000,  0.7722852900000000,  0.6514472900000000 ]
     mass: 39.098300
   - symbol: K  # 46
     coordinates: [  0.8074512200000000,  0.2722852900000000,  0.8485527100000000 ]
     mass: 39.098300
   - symbol: K  # 47
     coordinates: [  0.6925487800000000,  0.2277147100000000,  0.1514472900000000 ]
     mass: 39.098300
   - symbol: K  # 48
     coordinates: [  0.8074512200000000,  0.7277147100000000,  0.3485527100000000 ]
     mass: 39.098300
   - symbol: Se # 49
     coordinates: [  0.1168467700000000,  0.7730408300000000,  0.4620295100000000 ]
     mass: 78.960000
   - symbol: Se # 50
     coordinates: [  0.3831532300000000,  0.2730408300000000,  0.0379704900000000 ]
     mass: 78.960000
   - symbol: Se # 51
     coordinates: [  0.3831532300000000,  0.7269591700000000,  0.5379704900000000 ]
     mass: 78.960000
   - symbol: Se # 52
     coordinates: [  0.1168467700000000,  0.2269591700000000,  0.9620295100000000 ]
     mass: 78.960000
   - symbol: Se # 53
     coordinates: [  0.6168467700000000,  0.2730408300000000,  0.4620295100000000 ]
     mass: 78.960000
   - symbol: Se # 54
     coordinates: [  0.8831532300000000,  0.7730408300000000,  0.0379704900000000 ]
     mass: 78.960000
   - symbol: Se # 55
     coordinates: [  0.8831532300000000,  0.2269591700000000,  0.5379704900000000 ]
     mass: 78.960000
   - symbol: Se # 56
     coordinates: [  0.6168467700000000,  0.7269591700000000,  0.9620295100000000 ]
     mass: 78.960000
   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
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56

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