Materials id 22988 / CsGeCl3 / R3m (160)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R3m (160) / R 3 -2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-22988-20180417.tar.lzma <./mp-22988-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22988/ <https://www.materialsproject.org/materials/mp-22988/>`_

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

.. image:: mp-22988-band.png

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

.. image:: mp-22988-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-22988-tprops.png

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

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

::

   lattice:
   - [     7.4783204000000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.7391602000000002,     6.4764154400000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1957911699999997 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.8432213600000000,  0.1567786400000000,  0.6508989200000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.8432213600000000,  0.6864427100000000,  0.6508989200000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.3135572900000000,  0.1567786400000000,  0.6508989200000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.5098880200000000,  0.4901119800000000,  0.9842322500000000 ]
     mass: 35.453000
   - symbol: Cl # 5
     coordinates: [  0.5098880200000000,  0.0197760500000000,  0.9842322500000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.9802239500000000,  0.4901119800000000,  0.9842322500000000 ]
     mass: 35.453000
   - symbol: Cl # 7
     coordinates: [  0.1765546900000000,  0.8234453100000000,  0.3175655900000000 ]
     mass: 35.453000
   - symbol: Cl # 8
     coordinates: [  0.1765546900000000,  0.3531093800000000,  0.3175655900000000 ]
     mass: 35.453000
   - symbol: Cl # 9
     coordinates: [  0.6468906200000000,  0.8234453100000000,  0.3175655900000000 ]
     mass: 35.453000
   - symbol: Ge # 10
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5078316000000000 ]
     mass: 72.640000
   - symbol: Ge # 11
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8411649400000000 ]
     mass: 72.640000
   - symbol: Ge # 12
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1744982700000000 ]
     mass: 72.640000
   - symbol: Cs # 13
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9954716200000000 ]
     mass: 132.905452
   - symbol: Cs # 14
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3288049500000000 ]
     mass: 132.905452
   - symbol: Cs # 15
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6621382800000000 ]
     mass: 132.905452
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15

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