Materials id 22876 / CsI3 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-22876-20180417.tar.lzma <./mp-22876-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22876/ <https://www.materialsproject.org/materials/mp-22876/>`_

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

.. image:: mp-22876-band.png

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

.. image:: mp-22876-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-22876-tprops.png

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

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

::

   lattice:
   - [    10.8261727899999993,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.7894148599999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.0879595200000001 ] # c
   points:
   - symbol: I  # 1
     coordinates: [  0.1637992900000000,  0.2500000000000000,  0.8613060000000000 ]
     mass: 126.904470
   - symbol: I  # 2
     coordinates: [  0.8362007100000000,  0.7500000000000000,  0.1386940000000000 ]
     mass: 126.904470
   - symbol: I  # 3
     coordinates: [  0.3362007100000000,  0.7500000000000000,  0.3613060000000000 ]
     mass: 126.904470
   - symbol: I  # 4
     coordinates: [  0.6637992900000000,  0.2500000000000000,  0.6386940000000000 ]
     mass: 126.904470
   - symbol: I  # 5
     coordinates: [  0.3723422300000000,  0.2500000000000000,  0.0553394600000000 ]
     mass: 126.904470
   - symbol: I  # 6
     coordinates: [  0.6276577700000000,  0.7500000000000000,  0.9446605400000000 ]
     mass: 126.904470
   - symbol: I  # 7
     coordinates: [  0.1276577700000000,  0.7500000000000000,  0.5553394600000000 ]
     mass: 126.904470
   - symbol: I  # 8
     coordinates: [  0.8723422300000000,  0.2500000000000000,  0.4446605400000000 ]
     mass: 126.904470
   - symbol: I  # 9
     coordinates: [  0.5724094900000000,  0.2500000000000000,  0.2422568200000000 ]
     mass: 126.904470
   - symbol: I  # 10
     coordinates: [  0.4275905100000000,  0.7500000000000000,  0.7577431800000000 ]
     mass: 126.904470
   - symbol: I  # 11
     coordinates: [  0.9275905100000000,  0.7500000000000000,  0.7422568200000000 ]
     mass: 126.904470
   - symbol: I  # 12
     coordinates: [  0.0724094900000000,  0.2500000000000000,  0.2577431800000000 ]
     mass: 126.904470
   - symbol: Cs # 13
     coordinates: [  0.8240768100000000,  0.2500000000000000,  0.9683422800000000 ]
     mass: 132.905452
   - symbol: Cs # 14
     coordinates: [  0.1759231900000000,  0.7500000000000000,  0.0316577200000000 ]
     mass: 132.905452
   - symbol: Cs # 15
     coordinates: [  0.6759231900000000,  0.7500000000000000,  0.4683422800000000 ]
     mass: 132.905452
   - symbol: Cs # 16
     coordinates: [  0.3240768100000000,  0.2500000000000000,  0.5316577200000000 ]
     mass: 132.905452
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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