Materials id 9607 / Li2UO4 / 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-9607-20180417.tar.lzma <./mp-9607-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9607/ <https://www.materialsproject.org/materials/mp-9607/>`_

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

.. image:: mp-9607-band.png

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

.. image:: mp-9607-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9607-tprops.png

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

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

::

   lattice:
   - [    10.5253151299999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.0024212700000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.0974013400000002 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.9264996599999999,  0.7500000000000000,  0.5397681900000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.5735003400000001,  0.2500000000000000,  0.0397681900000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.0735003400000000,  0.2500000000000000,  0.4602318100000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.4264996600000000,  0.7500000000000000,  0.9602318100000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: O  # 9
     coordinates: [  0.8976336700000001,  0.7500000000000000,  0.1754180000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4142753500000000,  0.2500000000000000,  0.2251618600000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9142753500000000,  0.2500000000000000,  0.2748381400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0857246500000000,  0.7500000000000000,  0.7251618600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1650098800000000,  0.0134532100000000,  0.2692908600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3349901200000000,  0.9865467900000000,  0.7692908600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8349901199999999,  0.5134532100000000,  0.7307091400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6650098800000001,  0.4865467900000000,  0.2307091400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8349901199999999,  0.9865467900000000,  0.7307091400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6650098800000001,  0.0134532100000000,  0.2307091400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1650098800000000,  0.4865467900000000,  0.2692908600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.3349901200000000,  0.5134532100000000,  0.7692908600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1023663300000000,  0.2500000000000000,  0.8245820000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3976336700000000,  0.7500000000000000,  0.3245820000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.5857246500000000,  0.7500000000000000,  0.7748381400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6023663299999999,  0.2500000000000000,  0.6754180000000000 ]
     mass: 15.999400
   - symbol: U  # 25
     coordinates: [  0.7382161000000000,  0.7500000000000000,  0.9836282800000000 ]
     mass: 238.028910
   - symbol: U  # 26
     coordinates: [  0.7617839000000000,  0.2500000000000000,  0.4836282800000000 ]
     mass: 238.028910
   - symbol: U  # 27
     coordinates: [  0.2617839000000000,  0.2500000000000000,  0.0163717200000000 ]
     mass: 238.028910
   - symbol: U  # 28
     coordinates: [  0.2382161000000000,  0.7500000000000000,  0.5163717200000000 ]
     mass: 238.028910
   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