Materials id 22969 / PbIF / P4/nmm (129)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P4/nmm (129) / P 4ab 2ab -1ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-22969-20180417.tar.lzma <./mp-22969-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22969/ <https://www.materialsproject.org/materials/mp-22969/>`_

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

.. image:: mp-22969-band.png

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

.. image:: mp-22969-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-22969-tprops.png

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

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

::

   lattice:
   - [     4.1634374100000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.1634374100000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.0356988499999993 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: I  # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6657599000000000 ]
     mass: 126.904470
   - symbol: I  # 4
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3342401000000000 ]
     mass: 126.904470
   - symbol: Pb # 5
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8387185800000000 ]
     mass: 207.200000
   - symbol: Pb # 6
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1612814200000000 ]
     mass: 207.200000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6

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