Materials id 3075 / TlGeS2 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-3075-20180417.tar.lzma <./mp-3075-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3075/ <https://www.materialsproject.org/materials/mp-3075/>`_

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

.. image:: mp-3075-band.png

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

.. image:: mp-3075-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3075-tprops.png

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

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

::

   lattice:
   - [     8.8036152399999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.5834350199999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.8205525100000006 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.6535082300000000,  0.0060664200000000,  0.3456676700000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.1535082300000000,  0.0060664200000000,  0.1543323300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.8464917700000000,  0.5060664200000000,  0.8456676700000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.6535082300000000,  0.4939335800000000,  0.3456676700000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.3464917700000000,  0.9939335800000000,  0.6543323300000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.8464917700000000,  0.9939335800000000,  0.8456676700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.1535082300000000,  0.4939335800000000,  0.1543323300000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.3464917700000000,  0.5060664200000000,  0.6543323300000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.0053927500000000,  0.7500000000000000,  0.4174661200000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.9946072500000001,  0.2500000000000000,  0.5825338799999999 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.5053927499999999,  0.7500000000000000,  0.0825338800000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8251314900000000,  0.2500000000000000,  0.0830802200000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.6748685100000000,  0.7500000000000000,  0.5830802200000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.3251314900000000,  0.2500000000000000,  0.4169197800000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.1748685100000000,  0.7500000000000000,  0.9169197800000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.4946072500000000,  0.2500000000000000,  0.9174661200000001 ]
     mass: 32.065000
   - symbol: Ge # 17
     coordinates: [  0.0853908900000000,  0.2500000000000000,  0.0381603800000000 ]
     mass: 72.640000
   - symbol: Ge # 18
     coordinates: [  0.7397938300000000,  0.2500000000000000,  0.9312347500000000 ]
     mass: 72.640000
   - symbol: Ge # 19
     coordinates: [  0.2602061700000000,  0.7500000000000000,  0.0687652500000000 ]
     mass: 72.640000
   - symbol: Ge # 20
     coordinates: [  0.2397938300000000,  0.2500000000000000,  0.5687652500000000 ]
     mass: 72.640000
   - symbol: Ge # 21
     coordinates: [  0.7602061700000000,  0.7500000000000000,  0.4312347500000000 ]
     mass: 72.640000
   - symbol: Ge # 22
     coordinates: [  0.5853908900000000,  0.2500000000000000,  0.4618396200000000 ]
     mass: 72.640000
   - symbol: Ge # 23
     coordinates: [  0.4146091100000000,  0.7500000000000000,  0.5381603800000000 ]
     mass: 72.640000
   - symbol: Ge # 24
     coordinates: [  0.9146091100000000,  0.7500000000000000,  0.9618396200000000 ]
     mass: 72.640000
   - symbol: Tl # 25
     coordinates: [  0.8615561700000000,  0.7500000000000000,  0.1863324700000000 ]
     mass: 204.383300
   - symbol: Tl # 26
     coordinates: [  0.1384438300000000,  0.2500000000000000,  0.8136675300000000 ]
     mass: 204.383300
   - symbol: Tl # 27
     coordinates: [  0.3615561700000000,  0.7500000000000000,  0.3136675300000000 ]
     mass: 204.383300
   - symbol: Tl # 28
     coordinates: [  0.6384438300000000,  0.2500000000000000,  0.6863324700000000 ]
     mass: 204.383300
   - symbol: Tl # 29
     coordinates: [  0.5211068400000000,  0.7500000000000000,  0.8635742100000000 ]
     mass: 204.383300
   - symbol: Tl # 30
     coordinates: [  0.4788931600000000,  0.2500000000000000,  0.1364257900000000 ]
     mass: 204.383300
   - symbol: Tl # 31
     coordinates: [  0.0211068400000000,  0.7500000000000000,  0.6364257900000000 ]
     mass: 204.383300
   - symbol: Tl # 32
     coordinates: [  0.9788931600000000,  0.2500000000000000,  0.3635742100000000 ]
     mass: 204.383300
   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

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