Materials id 22961 / Li2ZnCl4 / Fd-3m (227)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Fd-3m (227) / F 4d 2 3 -1d
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-22961-20180417.tar.lzma <./mp-22961-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22961/ <https://www.materialsproject.org/materials/mp-22961/>`_

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

.. image:: mp-22961-band.png

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

.. image:: mp-22961-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-22961-tprops.png

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

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

::

   lattice:
   - [    10.2305264099999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.2305264099999995,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.2305264099999995 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.1250000000000000,  0.3750000000000000,  0.3750000000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.1250000000000000,  0.1250000000000000,  0.1250000000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.8750000000000000,  0.6250000000000000,  0.3750000000000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.8750000000000000,  0.3750000000000000,  0.6250000000000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.1250000000000000,  0.8750000000000000,  0.8750000000000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.1250000000000000,  0.6250000000000000,  0.6250000000000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.8750000000000000,  0.1250000000000000,  0.8750000000000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.8750000000000000,  0.8750000000000000,  0.1250000000000000 ]
     mass: 6.941000
   - symbol: Li # 9
     coordinates: [  0.6250000000000000,  0.3750000000000000,  0.8750000000000000 ]
     mass: 6.941000
   - symbol: Li # 10
     coordinates: [  0.6250000000000000,  0.1250000000000000,  0.6250000000000000 ]
     mass: 6.941000
   - symbol: Li # 11
     coordinates: [  0.3750000000000000,  0.6250000000000000,  0.8750000000000000 ]
     mass: 6.941000
   - symbol: Li # 12
     coordinates: [  0.3750000000000000,  0.3750000000000000,  0.1250000000000000 ]
     mass: 6.941000
   - symbol: Li # 13
     coordinates: [  0.6250000000000000,  0.8750000000000000,  0.3750000000000000 ]
     mass: 6.941000
   - symbol: Li # 14
     coordinates: [  0.6250000000000000,  0.6250000000000000,  0.1250000000000000 ]
     mass: 6.941000
   - symbol: Li # 15
     coordinates: [  0.3750000000000000,  0.1250000000000000,  0.3750000000000000 ]
     mass: 6.941000
   - symbol: Li # 16
     coordinates: [  0.3750000000000000,  0.8750000000000000,  0.6250000000000000 ]
     mass: 6.941000
   - symbol: Cl # 17
     coordinates: [  0.1215141000000000,  0.6215141000000000,  0.3784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 18
     coordinates: [  0.1284859000000000,  0.3715141000000000,  0.1284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 19
     coordinates: [  0.6215141000000000,  0.8784859000000000,  0.6215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 20
     coordinates: [  0.6284859000000000,  0.6284859000000000,  0.3715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 21
     coordinates: [  0.8715141000000000,  0.8715141000000000,  0.3715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 22
     coordinates: [  0.8715141000000000,  0.6284859000000000,  0.1284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 23
     coordinates: [  0.8784859000000000,  0.3784859000000000,  0.3784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 24
     coordinates: [  0.8784859000000000,  0.6215141000000000,  0.6215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 25
     coordinates: [  0.1215141000000000,  0.1215141000000000,  0.8784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 26
     coordinates: [  0.1284859000000000,  0.8715141000000000,  0.6284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 27
     coordinates: [  0.6215141000000000,  0.3784859000000000,  0.1215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 28
     coordinates: [  0.6284859000000000,  0.1284859000000000,  0.8715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 29
     coordinates: [  0.8715141000000000,  0.3715141000000000,  0.8715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 30
     coordinates: [  0.8715141000000000,  0.1284859000000000,  0.6284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 31
     coordinates: [  0.8784859000000000,  0.8784859000000000,  0.8784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 32
     coordinates: [  0.8784859000000000,  0.1215141000000000,  0.1215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 33
     coordinates: [  0.6215141000000000,  0.6215141000000000,  0.8784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 34
     coordinates: [  0.6284859000000000,  0.3715141000000000,  0.6284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 35
     coordinates: [  0.1215141000000000,  0.8784859000000000,  0.1215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 36
     coordinates: [  0.1284859000000000,  0.6284859000000000,  0.8715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 37
     coordinates: [  0.3715141000000000,  0.8715141000000000,  0.8715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 38
     coordinates: [  0.3715141000000000,  0.6284859000000000,  0.6284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 39
     coordinates: [  0.3784859000000000,  0.3784859000000000,  0.8784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 40
     coordinates: [  0.3784859000000000,  0.6215141000000000,  0.1215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 41
     coordinates: [  0.6215141000000000,  0.1215141000000000,  0.3784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 42
     coordinates: [  0.6284859000000000,  0.8715141000000000,  0.1284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 43
     coordinates: [  0.1215141000000000,  0.3784859000000000,  0.6215141000000000 ]
     mass: 35.453000
   - symbol: Cl # 44
     coordinates: [  0.1284859000000000,  0.1284859000000000,  0.3715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 45
     coordinates: [  0.3715141000000000,  0.3715141000000000,  0.3715141000000000 ]
     mass: 35.453000
   - symbol: Cl # 46
     coordinates: [  0.3715141000000000,  0.1284859000000000,  0.1284859000000000 ]
     mass: 35.453000
   - symbol: Cl # 47
     coordinates: [  0.3784859000000000,  0.8784859000000000,  0.3784859000000000 ]
     mass: 35.453000
   - symbol: Cl # 48
     coordinates: [  0.3784859000000000,  0.1215141000000000,  0.6215141000000000 ]
     mass: 35.453000
   - symbol: Zn # 49
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 65.409000
   - symbol: Zn # 50
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 65.409000
   - symbol: Zn # 51
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 65.409000
   - symbol: Zn # 52
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 65.409000
   - symbol: Zn # 53
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 65.409000
   - symbol: Zn # 54
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 65.409000
   - symbol: Zn # 55
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 65.409000
   - symbol: Zn # 56
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 65.409000
   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

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