Materials id 18115 / K2Sn2Hg3S8 / Aea2 (41)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Aea2 (41) / A 2 -2ac
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-18115-20180417.tar.lzma <./mp-18115-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18115/ <https://www.materialsproject.org/materials/mp-18115/>`_

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

.. image:: mp-18115-band.png

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

.. image:: mp-18115-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18115-tprops.png

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

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

::

   lattice:
   - [    19.5689814700000007,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.8745367200000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.4600372099999994 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.6325048599999999,  0.0823049100000000,  0.3225901300000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.3674951400000000,  0.9176950900000000,  0.3225901300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.8674951400000001,  0.0823049100000000,  0.8225901300000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.1325048600000000,  0.9176950900000000,  0.8225901300000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.8755487300000000,  0.9885889100000000,  0.3188969400000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.1244512700000000,  0.0114110900000000,  0.3188969400000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.6244512700000000,  0.9885889100000000,  0.8188969400000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.3755487300000000,  0.0114110900000000,  0.8188969400000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.9700277600000000,  0.2690721400000000,  0.5032958800000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.0299722400000000,  0.7309278600000000,  0.5032958800000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.5299722400000000,  0.7690721400000000,  0.5032958800000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.4700277600000000,  0.2309278600000000,  0.5032958800000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.7673914600000000,  0.2872969100000000,  0.5044925200000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.2326085400000000,  0.7127030900000000,  0.5044925200000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.2673914600000000,  0.2127030900000000,  0.5044925200000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.7326085400000000,  0.7872969100000000,  0.5044925200000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.6325048599999999,  0.5823049100000000,  0.8225901300000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.3674951400000000,  0.4176950900000000,  0.8225901300000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.8674951400000001,  0.5823049100000000,  0.3225901300000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.1325048600000000,  0.4176950900000000,  0.3225901300000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.8755487300000000,  0.4885889100000000,  0.8188969400000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.1244512700000000,  0.5114110900000000,  0.8188969400000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.6244512700000000,  0.4885889100000000,  0.3188969400000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.3755487300000000,  0.5114110900000000,  0.3188969400000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.9700277600000000,  0.7690721400000000,  0.0032958800000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.0299722400000000,  0.2309278600000000,  0.0032958800000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.5299722400000000,  0.2690721400000000,  0.0032958800000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.4700277600000000,  0.7309278600000000,  0.0032958800000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.7673914600000000,  0.7872969100000000,  0.0044925200000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.2326085400000000,  0.2127030900000000,  0.0044925200000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.2673914600000000,  0.7127030900000000,  0.0044925200000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.7326085400000000,  0.2872969100000000,  0.0044925200000000 ]
     mass: 32.065000
   - symbol: K  # 33
     coordinates: [  0.8814769900000000,  0.7915177200000000,  0.6572802200000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.1185230100000000,  0.2084822800000000,  0.6572802200000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.6185230100000000,  0.2915177200000000,  0.6572802200000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.3814769900000000,  0.7084822800000000,  0.6572802200000000 ]
     mass: 39.098300
   - symbol: K  # 37
     coordinates: [  0.8814769900000000,  0.2915177200000000,  0.1572802200000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.1185230100000000,  0.7084822800000000,  0.1572802200000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.6185230100000000,  0.7915177200000000,  0.1572802200000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.3814769900000000,  0.2084822800000000,  0.1572802200000000 ]
     mass: 39.098300
   - symbol: Sn # 41
     coordinates: [  0.8667382700000000,  0.2849073700000000,  0.6625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 42
     coordinates: [  0.1332617300000000,  0.7150926300000000,  0.6625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 43
     coordinates: [  0.6332617300000000,  0.7849073700000000,  0.6625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 44
     coordinates: [  0.3667382700000000,  0.2150926300000000,  0.6625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 45
     coordinates: [  0.8667382700000000,  0.7849073700000000,  0.1625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 46
     coordinates: [  0.1332617300000000,  0.2150926300000000,  0.1625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 47
     coordinates: [  0.6332617300000000,  0.2849073700000000,  0.1625970700000000 ]
     mass: 118.710000
   - symbol: Sn # 48
     coordinates: [  0.3667382700000000,  0.7150926300000000,  0.1625970700000000 ]
     mass: 118.710000
   - symbol: Hg # 49
     coordinates: [  0.7547333100000000,  0.0387972100000000,  0.3536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 50
     coordinates: [  0.2452666900000000,  0.9612027900000000,  0.3536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 51
     coordinates: [  0.7452666900000000,  0.0387972100000000,  0.8536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 52
     coordinates: [  0.2547333100000000,  0.9612027900000000,  0.8536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 53
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0076622600000000 ]
     mass: 200.590000
   - symbol: Hg # 54
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5076622600000000 ]
     mass: 200.590000
   - symbol: Hg # 55
     coordinates: [  0.7547333100000000,  0.5387972100000000,  0.8536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 56
     coordinates: [  0.2452666900000000,  0.4612027900000000,  0.8536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 57
     coordinates: [  0.7452666900000000,  0.5387972100000000,  0.3536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 58
     coordinates: [  0.2547333100000000,  0.4612027900000000,  0.3536810900000000 ]
     mass: 200.590000
   - symbol: Hg # 59
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5076622600000000 ]
     mass: 200.590000
   - symbol: Hg # 60
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0076622600000000 ]
     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
   - 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
   - 57
   - 58
   - 59
   - 60

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