Materials id 5960 / Ca3UO6 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5960-20180417.tar.lzma <./mp-5960-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5960/ <https://www.materialsproject.org/materials/mp-5960/>`_

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

.. image:: mp-5960-band.png

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

.. image:: mp-5960-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5960-tprops.png

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

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

::

   lattice:
   - [     5.6840522299999998,     0.0000000000000000,     0.0085468000000000 ] # a
   - [     0.0000000000000000,     5.9185286799999997,     0.0000000000000000 ] # b
   - [    -5.5719155699999998,     0.0000000000000000,     8.2466833099999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1013737300000000,  0.4288251900000000,  0.2325592700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8986262699999999,  0.9288251900000000,  0.2674407300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8986262699999999,  0.5711748100000000,  0.7674407300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1013737300000000,  0.0711748100000000,  0.7325592700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3527997300000000,  0.1791902600000000,  0.5556895100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6472002700000000,  0.6791902600000000,  0.9443104900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6472002700000000,  0.8208097400000000,  0.4443104900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3527997300000000,  0.3208097400000000,  0.0556895100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2623558400000000,  0.7854332500000000,  0.0840042200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7376441600000000,  0.2854332500000000,  0.4159957800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7376441600000000,  0.2145667500000000,  0.9159957800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2623558400000000,  0.7145667500000000,  0.5840042200000000 ]
     mass: 15.999400
   - symbol: Ca # 13
     coordinates: [  0.2768437500000000,  0.4465056400000000,  0.7597000900000001 ]
     mass: 40.078000
   - symbol: Ca # 14
     coordinates: [  0.7231562499999999,  0.9465056400000000,  0.7402999099999999 ]
     mass: 40.078000
   - symbol: Ca # 15
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 16
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 17
     coordinates: [  0.2768437500000000,  0.0534943600000000,  0.2597000900000000 ]
     mass: 40.078000
   - symbol: Ca # 18
     coordinates: [  0.7231562499999999,  0.5534943600000000,  0.2402999100000000 ]
     mass: 40.078000
   - symbol: U  # 19
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 238.028910
   - symbol: U  # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     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

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