Materials id 22955 / LiIO3 / dtg.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P6_3 (173) / P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-22955.tar.lzma <./mp-22955.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22955/ <https://www.materialsproject.org/materials/mp-22955/>`_

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

.. image:: mp-22955-dos.png

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

.. image:: mp-22955-tprops.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-22955-gruneisen.png

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

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

::

   lattice:
   - [     5.3966974900000002,     0.0000000200000000,     0.0000000000000000 ] # a
   - [    -2.6983487700000000,     4.6736771099999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.0470980499999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3397494100000000,  0.0765566000000000,  0.3348539500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6602505900000000,  0.9234434000000000,  0.8348539500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2631928100000000,  0.3397494100000000,  0.8348539500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9234434000000000,  0.2631928100000000,  0.3348539500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0765566000000000,  0.7368071899999999,  0.8348539500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7368071899999999,  0.6602505900000000,  0.3348539500000000 ]
     mass: 15.999400
   - symbol: Li # 7
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0770286300000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5770286300000000 ]
     mass: 6.941000
   - symbol: I  # 9
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5091110900000000 ]
     mass: 126.904470
   - symbol: I  # 10
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0091110900000000 ]
     mass: 126.904470
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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