Materials id 17792 / K2Hg3(GeS4)2 / 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-17792-20180417.tar.lzma <./mp-17792-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17792/ <https://www.materialsproject.org/materials/mp-17792/>`_

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

.. image:: mp-17792-band.png

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

.. image:: mp-17792-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17792-tprops.png

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

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

::

   lattice:
   - [    19.2511879899999983,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.6447979000000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.3442304099999998 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.6319673700000000,  0.0986480700000000,  0.3126945800000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.3680326300000000,  0.9013519300000000,  0.3126945800000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.8680326300000000,  0.0986480700000000,  0.8126945800000001 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.1319673700000000,  0.9013519300000000,  0.8126945800000001 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.8761001899999999,  0.9829113200000000,  0.3053929600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.1238998100000000,  0.0170886800000000,  0.3053929600000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.6238998100000001,  0.9829113200000000,  0.8053929600000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.3761001900000000,  0.0170886800000000,  0.8053929600000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.9621160900000000,  0.2678858400000000,  0.5123570100000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.0378839100000000,  0.7321141600000000,  0.5123570100000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.5378839100000000,  0.7678858400000000,  0.5123570100000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.4621160900000000,  0.2321141600000000,  0.5123570100000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.7709533700000000,  0.2922446100000000,  0.5148077300000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.2290466300000000,  0.7077553900000000,  0.5148077300000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.2709533700000000,  0.2077553900000000,  0.5148077300000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.7290466300000000,  0.7922446100000000,  0.5148077300000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.6319673700000000,  0.5986480700000000,  0.8126945800000001 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.3680326300000000,  0.4013519300000000,  0.8126945800000001 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.8680326300000000,  0.5986480700000000,  0.3126945800000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.1319673700000000,  0.4013519300000000,  0.3126945800000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.8761001899999999,  0.4829113200000000,  0.8053929600000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.1238998100000000,  0.5170886800000000,  0.8053929600000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.6238998100000001,  0.4829113200000000,  0.3053929600000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.3761001900000000,  0.5170886800000000,  0.3053929600000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.9621160900000000,  0.7678858400000000,  0.0123570100000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.0378839100000000,  0.2321141600000000,  0.0123570100000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.5378839100000000,  0.2678858400000000,  0.0123570100000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.4621160900000000,  0.7321141600000000,  0.0123570100000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.7709533700000000,  0.7922446100000000,  0.0148077300000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.2290466300000000,  0.2077553900000000,  0.0148077300000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.2709533700000000,  0.7077553900000000,  0.0148077300000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.7290466300000000,  0.2922446100000000,  0.0148077300000000 ]
     mass: 32.065000
   - symbol: K  # 33
     coordinates: [  0.8838861800000000,  0.7990027400000000,  0.6525330499999999 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.1161138200000000,  0.2009972600000000,  0.6525330499999999 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.6161138200000000,  0.2990027400000000,  0.6525330499999999 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.3838861800000000,  0.7009972600000000,  0.6525330499999999 ]
     mass: 39.098300
   - symbol: K  # 37
     coordinates: [  0.8838861800000000,  0.2990027400000000,  0.1525330500000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.1161138200000000,  0.7009972600000000,  0.1525330500000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.6161138200000000,  0.7990027400000000,  0.1525330500000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.3838861800000000,  0.2009972600000000,  0.1525330500000000 ]
     mass: 39.098300
   - symbol: Ge # 41
     coordinates: [  0.8649286500000000,  0.2895036700000000,  0.6608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 42
     coordinates: [  0.1350713500000000,  0.7104963300000000,  0.6608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 43
     coordinates: [  0.6350713500000000,  0.7895036700000000,  0.6608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 44
     coordinates: [  0.3649286500000000,  0.2104963300000000,  0.6608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 45
     coordinates: [  0.8649286500000000,  0.7895036700000000,  0.1608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 46
     coordinates: [  0.1350713500000000,  0.2104963300000000,  0.1608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 47
     coordinates: [  0.6350713500000000,  0.2895036700000000,  0.1608068000000000 ]
     mass: 72.640000
   - symbol: Ge # 48
     coordinates: [  0.3649286500000000,  0.7104963300000000,  0.1608068000000000 ]
     mass: 72.640000
   - symbol: Hg # 49
     coordinates: [  0.7549823900000000,  0.0446524400000000,  0.3508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 50
     coordinates: [  0.2450176100000000,  0.9553475600000000,  0.3508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 51
     coordinates: [  0.7450176100000000,  0.0446524400000000,  0.8508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 52
     coordinates: [  0.2549823900000000,  0.9553475600000000,  0.8508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 53
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0143678500000000 ]
     mass: 200.590000
   - symbol: Hg # 54
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5143678500000000 ]
     mass: 200.590000
   - symbol: Hg # 55
     coordinates: [  0.7549823900000000,  0.5446524400000000,  0.8508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 56
     coordinates: [  0.2450176100000000,  0.4553475600000000,  0.8508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 57
     coordinates: [  0.7450176100000000,  0.5446524400000000,  0.3508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 58
     coordinates: [  0.2549823900000000,  0.4553475600000000,  0.3508739100000000 ]
     mass: 200.590000
   - symbol: Hg # 59
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5143678500000000 ]
     mass: 200.590000
   - symbol: Hg # 60
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0143678500000000 ]
     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