Materials id 18129 / La2ZnGa2S6O / P-42_1m (113)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-42_1m (113) / P -4 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-18129-20180417.tar.lzma <./mp-18129-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18129/ <https://www.materialsproject.org/materials/mp-18129/>`_

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

.. image:: mp-18129-band.png

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

.. image:: mp-18129-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18129-tprops.png

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

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

::

   lattice:
   - [     9.2878018699999991,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.2878018699999991,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.0167401600000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7616707200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2383292800000000 ]
     mass: 15.999400
   - symbol: S  # 3
     coordinates: [  0.6664938200000000,  0.4355994400000000,  0.2619203700000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.3335061800000000,  0.5644005600000001,  0.2619203700000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.5644005600000001,  0.6664938200000000,  0.7380796300000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.4355994400000000,  0.3335061800000000,  0.7380796300000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.9355994399999999,  0.1664938200000000,  0.2619203700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.1664938200000000,  0.0644005600000000,  0.7380796300000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.8335061800000000,  0.9355994399999999,  0.7380796300000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.0644005600000000,  0.8335061800000000,  0.2619203700000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.6322019300000000,  0.8677980700000000,  0.2807128100000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8677980700000000,  0.3677980700000000,  0.7192871900000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.1322019300000000,  0.6322019300000000,  0.7192871900000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.3677980700000000,  0.1322019300000000,  0.2807128100000000 ]
     mass: 32.065000
   - symbol: Zn # 15
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 65.409000
   - symbol: Zn # 16
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 65.409000
   - symbol: Ga # 17
     coordinates: [  0.3709956700000000,  0.1290043300000000,  0.9115352500000000 ]
     mass: 69.723000
   - symbol: Ga # 18
     coordinates: [  0.6290043300000000,  0.8709956700000000,  0.9115352500000000 ]
     mass: 69.723000
   - symbol: Ga # 19
     coordinates: [  0.1290043300000000,  0.6290043300000000,  0.0884647500000000 ]
     mass: 69.723000
   - symbol: Ga # 20
     coordinates: [  0.8709956700000000,  0.3709956700000000,  0.0884647500000000 ]
     mass: 69.723000
   - symbol: La # 21
     coordinates: [  0.1552836800000000,  0.3447163200000000,  0.4926156100000000 ]
     mass: 138.905470
   - symbol: La # 22
     coordinates: [  0.3447163200000000,  0.8447163200000000,  0.5073843900000000 ]
     mass: 138.905470
   - symbol: La # 23
     coordinates: [  0.6552836800000000,  0.1552836800000000,  0.5073843900000000 ]
     mass: 138.905470
   - symbol: La # 24
     coordinates: [  0.8447163200000000,  0.6552836800000000,  0.4926156100000000 ]
     mass: 138.905470
   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

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