Materials id 11131 / K2Hg3(GeS4)2 / C2 (5)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2 (5) / C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-11131-20180417.tar.lzma <./mp-11131-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11131/ <https://www.materialsproject.org/materials/mp-11131/>`_

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

.. image:: mp-11131-band.png

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

.. image:: mp-11131-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-11131-tprops.png

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

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

::

   lattice:
   - [     9.6343326299999994,     0.0000000000000000,     0.0206443100000000 ] # a
   - [     0.0000000000000000,     8.3623856300000003,     0.0000000000000000 ] # b
   - [    -0.7798505600000000,     0.0000000000000000,     9.6546281700000005 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.2380089500000000,  0.4848980400000000,  0.5767252500000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.7619910500000000,  0.4848980400000000,  0.4232747500000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.9633687600000000,  0.1966618500000000,  0.2444396100000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.0366312400000000,  0.1966618500000000,  0.7555603900000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.9214454800000000,  0.6823900700000000,  0.7580381500000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.2511056500000000,  0.4828095600000000,  0.9587066700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.7488943500000000,  0.4828095600000000,  0.0412933300000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.0785545200000000,  0.6823900700000000,  0.2419618500000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.7380089500000000,  0.9848980400000000,  0.5767252500000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.2619910500000000,  0.9848980400000000,  0.4232747500000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.4633687600000000,  0.6966618500000000,  0.2444396100000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.5366312400000000,  0.6966618500000000,  0.7555603900000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.4214454800000000,  0.1823900700000000,  0.7580381500000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.7511056500000000,  0.9828095600000000,  0.9587066700000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.2488943500000000,  0.9828095600000000,  0.0412933300000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.5785545200000000,  0.1823900700000000,  0.2419618500000000 ]
     mass: 32.065000
   - symbol: K  # 17
     coordinates: [  0.7185153700000000,  0.3465499000000000,  0.7317373300000000 ]
     mass: 39.098300
   - symbol: K  # 18
     coordinates: [  0.2814846300000000,  0.3465499000000000,  0.2682626700000000 ]
     mass: 39.098300
   - symbol: K  # 19
     coordinates: [  0.2185153700000000,  0.8465499000000000,  0.7317373300000000 ]
     mass: 39.098300
   - symbol: K  # 20
     coordinates: [  0.7814846300000000,  0.8465499000000000,  0.2682626700000000 ]
     mass: 39.098300
   - symbol: Ge # 21
     coordinates: [  0.7662622400000000,  0.3375787100000000,  0.2289509300000000 ]
     mass: 72.640000
   - symbol: Ge # 22
     coordinates: [  0.2337377600000000,  0.3375787100000000,  0.7710490700000000 ]
     mass: 72.640000
   - symbol: Ge # 23
     coordinates: [  0.2662622400000000,  0.8375787099999999,  0.2289509300000000 ]
     mass: 72.640000
   - symbol: Ge # 24
     coordinates: [  0.7337377600000000,  0.8375787099999999,  0.7710490700000000 ]
     mass: 72.640000
   - symbol: Hg # 25
     coordinates: [  0.0000000000000000,  0.4814816400000000,  0.5000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 26
     coordinates: [  0.0000000000000000,  0.1567141000000000,  0.0000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 27
     coordinates: [  0.0000000000000000,  0.6360379700000000,  0.0000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 28
     coordinates: [  0.5000000000000000,  0.9814816400000000,  0.5000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 29
     coordinates: [  0.5000000000000000,  0.6567141000000000,  0.0000000000000000 ]
     mass: 200.590000
   - symbol: Hg # 30
     coordinates: [  0.5000000000000000,  0.1360379700000000,  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
   - 29
   - 30

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