Materials id 23384 / LiIO3 / P4_2/n (86)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P4_2/n (86) / P 4n -1n
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-23384-20180417.tar.lzma <./mp-23384-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23384/ <https://www.materialsproject.org/materials/mp-23384/>`_

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

.. image:: mp-23384-band.png

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

.. image:: mp-23384-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23384-tprops.png

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

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

::

   lattice:
   - [     9.3849240700000003,    -0.0000001200000000,     0.0000000000000000 ] # a
   - [     0.0000001200000000,     9.3849240700000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.2378939300000003 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.1690285800000000,  0.9945270700000000,  0.1571693300000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.5054729300000000,  0.6690285800000000,  0.6571693300000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.4945270700000000,  0.3309714200000000,  0.6571693300000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.8309714200000000,  0.0054729300000000,  0.1571693300000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.3309714200000000,  0.5054729300000000,  0.3428306700000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.9945270700000000,  0.8309714200000000,  0.8428306700000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.0054729300000000,  0.1690285800000000,  0.8428306700000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.6690285800000000,  0.4945270700000000,  0.3428306700000000 ]
     mass: 6.941000
   - symbol: O  # 9
     coordinates: [  0.1982452600000000,  0.1080517500000000,  0.4251739900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1080517500000000,  0.8017547400000000,  0.5748260100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6982452600000000,  0.6080517500000000,  0.0748260100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3017547400000000,  0.3919482500000000,  0.0748260100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8919482500000000,  0.1982452600000000,  0.5748260100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3919482500000000,  0.6982452600000000,  0.9251739900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8017547400000000,  0.8919482500000000,  0.4251739900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9214795700000000,  0.6343875200000000,  0.7854163600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5785204300000000,  0.8656124800000000,  0.7145836400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6343875200000000,  0.0785204300000000,  0.2145836400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3656124800000000,  0.9214795700000000,  0.2145836400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.4214795700000000,  0.1343875200000000,  0.7145836400000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8396870800000000,  0.9710273500000000,  0.8500791599999999 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8656124800000000,  0.4214795700000000,  0.2854163600000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.1343875200000000,  0.5785204300000000,  0.2854163600000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.0785204300000000,  0.3656124800000000,  0.7854163600000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.3396870800000000,  0.4710273500000000,  0.6499208400000001 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5289726500000000,  0.3396870800000000,  0.3500791600000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.4710273500000000,  0.6603129200000000,  0.3500791600000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1603129200000000,  0.0289726500000000,  0.8500791599999999 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6603129200000000,  0.5289726500000000,  0.6499208400000001 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.9710273500000000,  0.1603129200000000,  0.1499208400000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0289726500000000,  0.8396870800000000,  0.1499208400000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.6080517500000000,  0.3017547400000000,  0.9251739900000000 ]
     mass: 15.999400
   - symbol: I  # 33
     coordinates: [  0.7878335900000000,  0.5034686100000000,  0.8674478700000000 ]
     mass: 126.904470
   - symbol: I  # 34
     coordinates: [  0.2878335900000000,  0.0034686100000000,  0.6325521300000000 ]
     mass: 126.904470
   - symbol: I  # 35
     coordinates: [  0.4965313900000000,  0.7878335900000000,  0.1325521300000000 ]
     mass: 126.904470
   - symbol: I  # 36
     coordinates: [  0.5034686100000000,  0.2121664100000000,  0.1325521300000000 ]
     mass: 126.904470
   - symbol: I  # 37
     coordinates: [  0.7121664100000000,  0.9965313900000000,  0.6325521300000000 ]
     mass: 126.904470
   - symbol: I  # 38
     coordinates: [  0.2121664100000000,  0.4965313900000000,  0.8674478700000000 ]
     mass: 126.904470
   - symbol: I  # 39
     coordinates: [  0.0034686100000000,  0.7121664100000000,  0.3674478700000000 ]
     mass: 126.904470
   - symbol: I  # 40
     coordinates: [  0.9965313900000000,  0.2878335900000000,  0.3674478700000000 ]
     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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40

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