Materials id 23779 / K3H(SO4)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-23779-20180417.tar.lzma <./mp-23779-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23779/ <https://www.materialsproject.org/materials/mp-23779/>`_

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

.. image:: mp-23779-band.png

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

.. image:: mp-23779-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23779-tprops.png

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

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

::

   lattice:
   - [    14.7562859900000003,     0.0000000000000000,    -0.0758211000000000 ] # a
   - [     0.0000000000000000,     5.7370882300000003,     0.0000000000000000 ] # b
   - [    -2.2242845400000002,     0.0000000000000000,     9.5340699600000001 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 1.007940
   - symbol: O  # 5
     coordinates: [  0.3453537500000000,  0.9801672400000000,  0.5963035600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1546462500000000,  0.4801672400000000,  0.9036964400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1546462500000000,  0.5198327600000000,  0.4036964400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3453537500000000,  0.0198327600000000,  0.0963035600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3717068200000000,  0.5586929100000000,  0.6081119200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1282931800000000,  0.0586929100000000,  0.8918880800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1282931800000000,  0.9413070900000000,  0.3918880800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3717068200000000,  0.4413070900000000,  0.1081119200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4899890400000000,  0.1804819000000000,  0.0594751600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0100109600000000,  0.6804819000000000,  0.4405248400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0100109600000000,  0.3195181000000000,  0.9405248400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4899890400000000,  0.8195181000000000,  0.5594751600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3465237900000000,  0.2379810200000000,  0.8827729400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1534762100000000,  0.7379810200000000,  0.6172270600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1534762100000000,  0.2620189800000000,  0.1172270600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.3465237900000000,  0.7620189800000000,  0.3827729400000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8453537500000000,  0.4801672400000000,  0.5963035600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6546462500000000,  0.9801672400000000,  0.9036964400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6546462500000000,  0.0198327600000000,  0.4036964400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8453537500000000,  0.5198327600000000,  0.0963035600000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.8717068200000000,  0.0586929100000000,  0.6081119200000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.6282931800000000,  0.5586929100000000,  0.8918880800000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6282931800000000,  0.4413070900000000,  0.3918880800000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.8717068200000000,  0.9413070900000000,  0.1081119200000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.9899890400000000,  0.6804819000000000,  0.0594751600000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.5100109600000000,  0.1804819000000000,  0.4405248400000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5100109600000000,  0.8195181000000000,  0.9405248400000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.9899890400000000,  0.3195181000000000,  0.5594751600000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.8465237900000000,  0.7379810200000000,  0.8827729400000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.6534762100000000,  0.2379810200000000,  0.6172270600000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.6534762100000000,  0.7620189800000000,  0.1172270600000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.8465237900000000,  0.2620189800000000,  0.3827729400000000 ]
     mass: 15.999400
   - symbol: S  # 37
     coordinates: [  0.3836391200000000,  0.7770723300000000,  0.5362608500000000 ]
     mass: 32.065000
   - symbol: S  # 38
     coordinates: [  0.1163608800000000,  0.2770723300000000,  0.9637391500000000 ]
     mass: 32.065000
   - symbol: S  # 39
     coordinates: [  0.1163608800000000,  0.7229276700000000,  0.4637391500000000 ]
     mass: 32.065000
   - symbol: S  # 40
     coordinates: [  0.3836391200000000,  0.2229276700000000,  0.0362608500000000 ]
     mass: 32.065000
   - symbol: S  # 41
     coordinates: [  0.8836391200000000,  0.2770723300000000,  0.5362608500000000 ]
     mass: 32.065000
   - symbol: S  # 42
     coordinates: [  0.6163608800000000,  0.7770723300000000,  0.9637391500000000 ]
     mass: 32.065000
   - symbol: S  # 43
     coordinates: [  0.6163608800000000,  0.2229276700000000,  0.4637391500000000 ]
     mass: 32.065000
   - symbol: S  # 44
     coordinates: [  0.8836391200000000,  0.7229276700000000,  0.0362608500000000 ]
     mass: 32.065000
   - symbol: K  # 45
     coordinates: [  0.0000000000000000,  0.2494307100000000,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 46
     coordinates: [  0.0000000000000000,  0.7505692899999999,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 47
     coordinates: [  0.1910969400000000,  0.7740582000000000,  0.1520710100000000 ]
     mass: 39.098300
   - symbol: K  # 48
     coordinates: [  0.3089030600000000,  0.2740582000000000,  0.3479289900000000 ]
     mass: 39.098300
   - symbol: K  # 49
     coordinates: [  0.3089030600000000,  0.7259418000000000,  0.8479289900000000 ]
     mass: 39.098300
   - symbol: K  # 50
     coordinates: [  0.1910969400000000,  0.2259418000000000,  0.6520710100000000 ]
     mass: 39.098300
   - symbol: K  # 51
     coordinates: [  0.5000000000000000,  0.7494307100000001,  0.2500000000000000 ]
     mass: 39.098300
   - symbol: K  # 52
     coordinates: [  0.5000000000000000,  0.2505692900000000,  0.7500000000000000 ]
     mass: 39.098300
   - symbol: K  # 53
     coordinates: [  0.6910969400000000,  0.2740582000000000,  0.1520710100000000 ]
     mass: 39.098300
   - symbol: K  # 54
     coordinates: [  0.8089030600000000,  0.7740582000000000,  0.3479289900000000 ]
     mass: 39.098300
   - symbol: K  # 55
     coordinates: [  0.8089030600000000,  0.2259418000000000,  0.8479289900000000 ]
     mass: 39.098300
   - symbol: K  # 56
     coordinates: [  0.6910969400000000,  0.7259418000000000,  0.6520710100000000 ]
     mass: 39.098300
   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