Materials id 23053 / PbICl / 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-23053-20180417.tar.lzma <./mp-23053-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23053/ <https://www.materialsproject.org/materials/mp-23053/>`_

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

.. image:: mp-23053-band.png

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

.. image:: mp-23053-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23053-tprops.png

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

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

::

   lattice:
   - [     8.0315097400000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.5737216199999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.4821123499999995 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.6402640500000000,  0.2500000000000000,  0.4383448300000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.8597359500000000,  0.7500000000000000,  0.9383448300000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.1402640500000000,  0.2500000000000000,  0.0616551700000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.3597359500000000,  0.7500000000000000,  0.5616551700000000 ]
     mass: 35.453000
   - symbol: I  # 5
     coordinates: [  0.4679089200000000,  0.7500000000000000,  0.1697130200000000 ]
     mass: 126.904470
   - symbol: I  # 6
     coordinates: [  0.0320910800000000,  0.2500000000000000,  0.6697130200000000 ]
     mass: 126.904470
   - symbol: I  # 7
     coordinates: [  0.9679089200000000,  0.7500000000000000,  0.3302869800000000 ]
     mass: 126.904470
   - symbol: I  # 8
     coordinates: [  0.5320910800000000,  0.2500000000000000,  0.8302869800000000 ]
     mass: 126.904470
   - symbol: Pb # 9
     coordinates: [  0.7182938000000000,  0.7500000000000000,  0.6181345300000000 ]
     mass: 207.200000
   - symbol: Pb # 10
     coordinates: [  0.2817062000000000,  0.2500000000000000,  0.3818654700000000 ]
     mass: 207.200000
   - symbol: Pb # 11
     coordinates: [  0.2182938000000000,  0.7500000000000000,  0.8818654700000000 ]
     mass: 207.200000
   - symbol: Pb # 12
     coordinates: [  0.7817062000000000,  0.2500000000000000,  0.1181345300000000 ]
     mass: 207.200000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12

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