Materials id 23261 / I2O5 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23261-20180417.tar.lzma <./mp-23261-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23261/ <https://www.materialsproject.org/materials/mp-23261/>`_

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

.. image:: mp-23261-band.png

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

.. image:: mp-23261-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23261-tprops.png

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

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

::

   lattice:
   - [    10.8286694699999995,     0.0000000000000000,    -0.0119384000000000 ] # a
   - [     0.0000000000000000,     5.0405195799999998,     0.0000000000000000 ] # b
   - [    -2.4496294299999999,     0.0000000000000000,     7.6270361600000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7498681800000000,  0.5363093600000000,  0.6186802200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2501318200000000,  0.0363093600000000,  0.8813197800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2501318200000000,  0.4636906400000000,  0.3813197800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7498681800000000,  0.9636906400000000,  0.1186802200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8079805900000000,  0.0172802700000000,  0.7991149300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1920194100000000,  0.5172802700000000,  0.7008850700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1920194100000000,  0.9827197300000000,  0.2008850700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8079805900000000,  0.4827197300000000,  0.2991149300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5089855900000000,  0.8501381099999999,  0.1525537800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4910144100000000,  0.3501381100000000,  0.3474462200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4910144100000000,  0.1498618900000000,  0.8474462200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5089855900000000,  0.6498618900000001,  0.6525537800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6964876800000001,  0.0412934400000000,  0.4406172400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3035123200000000,  0.5412934400000000,  0.0593827600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3035123200000000,  0.9587065600000000,  0.5593827600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6964876800000001,  0.4587065600000000,  0.9406172400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9941914600000000,  0.8404852600000000,  0.3408476500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0058085400000000,  0.3404852600000000,  0.1591523500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0058085400000000,  0.1595147400000000,  0.6591523500000001 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.9941914600000000,  0.6595147400000000,  0.8408476499999999 ]
     mass: 15.999400
   - symbol: I  # 21
     coordinates: [  0.8737797899999999,  0.8390041100000000,  0.6516938300000000 ]
     mass: 126.904470
   - symbol: I  # 22
     coordinates: [  0.1262202100000000,  0.3390041100000000,  0.8483061700000000 ]
     mass: 126.904470
   - symbol: I  # 23
     coordinates: [  0.1262202100000000,  0.1609958900000000,  0.3483061700000000 ]
     mass: 126.904470
   - symbol: I  # 24
     coordinates: [  0.8737797899999999,  0.6609958900000000,  0.1516938300000000 ]
     mass: 126.904470
   - symbol: I  # 25
     coordinates: [  0.6257793699999999,  0.3712765900000000,  0.7113190900000000 ]
     mass: 126.904470
   - symbol: I  # 26
     coordinates: [  0.3742206300000000,  0.8712765900000000,  0.7886809100000000 ]
     mass: 126.904470
   - symbol: I  # 27
     coordinates: [  0.3742206300000000,  0.6287234100000000,  0.2886809100000000 ]
     mass: 126.904470
   - symbol: I  # 28
     coordinates: [  0.6257793699999999,  0.1287234100000000,  0.2113190900000000 ]
     mass: 126.904470
   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

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