Materials id 14252 / Ca3UO6 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-14252-20180417.tar.lzma <./mp-14252-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14252/ <https://www.materialsproject.org/materials/mp-14252/>`_

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

.. image:: mp-14252-band.png

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

.. image:: mp-14252-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14252-tprops.png

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

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

::

   lattice:
   - [     9.5649995499999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -4.7824997700000003,     8.2835325999999991,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.3361386399999997 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6366434600000000,  0.5034223300000000,  0.4278193500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4965776700000000,  0.1332211300000000,  0.4278193500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8667788700000000,  0.3633565400000000,  0.4278193500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3633565400000000,  0.4965776700000000,  0.5721806500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5034223300000000,  0.8667788700000000,  0.5721806500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1332211300000000,  0.6366434600000000,  0.5721806500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0262677700000000,  0.8448025500000000,  0.3858983000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1551974500000000,  0.1814652100000000,  0.3858983000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1814652100000000,  0.0262677700000000,  0.6141017000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8448025500000000,  0.8185347900000000,  0.6141017000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9737322300000000,  0.1551974500000000,  0.6141017000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8185347900000000,  0.9737322300000000,  0.3858983000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3033101300000000,  0.8367556700000000,  0.7611526800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1632443300000000,  0.4665544600000000,  0.7611526800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5334455400000000,  0.6966898700000000,  0.7611526800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0300232000000000,  0.8299110000000000,  0.9055139800000001 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.1700890000000000,  0.2001122000000000,  0.9055139800000001 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7998878000000000,  0.9699768000000000,  0.9055139800000001 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.6929344400000000,  0.1781358900000000,  0.7192316300000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8218641100000000,  0.5147985400000000,  0.7192316300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8481318799999999,  0.3596011100000000,  0.9474350400000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.5114692199999999,  0.1518681200000000,  0.9474350400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6403988900000001,  0.4885307800000000,  0.9474350400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.4852014600000000,  0.3070655600000000,  0.7192316300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.9699768000000000,  0.1700890000000000,  0.0944860200000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8299110000000000,  0.7998878000000000,  0.0944860200000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.2001122000000000,  0.0300232000000000,  0.0944860200000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.6966898700000000,  0.1632443300000000,  0.2388473200000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.8367556700000000,  0.5334455400000000,  0.2388473200000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.4665544600000000,  0.3033101300000000,  0.2388473200000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.3596011100000000,  0.5114692199999999,  0.0525649600000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.4885307800000000,  0.8481318799999999,  0.0525649600000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.5147985400000000,  0.6929344400000000,  0.2807683700000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.1781358900000000,  0.4852014600000000,  0.2807683700000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.3070655600000000,  0.8218641100000000,  0.2807683700000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.1518681200000000,  0.6403988900000001,  0.0525649600000000 ]
     mass: 15.999400
   - symbol: Ca # 37
     coordinates: [  0.7328007100000000,  0.9614754300000000,  0.7110363000000000 ]
     mass: 40.078000
   - symbol: Ca # 38
     coordinates: [  0.2286747300000000,  0.2671992900000000,  0.7110363000000000 ]
     mass: 40.078000
   - symbol: Ca # 39
     coordinates: [  0.9614754300000000,  0.2286747300000000,  0.2889637000000000 ]
     mass: 40.078000
   - symbol: Ca # 40
     coordinates: [  0.7713252700000000,  0.7328007100000000,  0.2889637000000000 ]
     mass: 40.078000
   - symbol: Ca # 41
     coordinates: [  0.2671992900000000,  0.0385245700000000,  0.2889637000000000 ]
     mass: 40.078000
   - symbol: Ca # 42
     coordinates: [  0.0385245700000000,  0.7713252700000000,  0.7110363000000000 ]
     mass: 40.078000
   - symbol: Ca # 43
     coordinates: [  0.3994673700000000,  0.2948087700000000,  0.0443696400000000 ]
     mass: 40.078000
   - symbol: Ca # 44
     coordinates: [  0.8953414000000000,  0.6005326300000000,  0.0443696400000000 ]
     mass: 40.078000
   - symbol: Ca # 45
     coordinates: [  0.6281421000000000,  0.5620080700000000,  0.6222970300000000 ]
     mass: 40.078000
   - symbol: Ca # 46
     coordinates: [  0.4379919300000000,  0.0661340400000000,  0.6222970300000000 ]
     mass: 40.078000
   - symbol: Ca # 47
     coordinates: [  0.9338659600000000,  0.3718579000000000,  0.6222970300000000 ]
     mass: 40.078000
   - symbol: Ca # 48
     coordinates: [  0.7051912299999999,  0.1046586000000000,  0.0443696400000000 ]
     mass: 40.078000
   - symbol: Ca # 49
     coordinates: [  0.0661340400000000,  0.6281421000000000,  0.3777029700000000 ]
     mass: 40.078000
   - symbol: Ca # 50
     coordinates: [  0.5620080700000000,  0.9338659600000000,  0.3777029700000000 ]
     mass: 40.078000
   - symbol: Ca # 51
     coordinates: [  0.2948087700000000,  0.8953414000000000,  0.9556303600000000 ]
     mass: 40.078000
   - symbol: Ca # 52
     coordinates: [  0.1046586000000000,  0.3994673700000000,  0.9556303600000000 ]
     mass: 40.078000
   - symbol: Ca # 53
     coordinates: [  0.6005326300000000,  0.7051912299999999,  0.9556303600000000 ]
     mass: 40.078000
   - symbol: Ca # 54
     coordinates: [  0.3718579000000000,  0.4379919300000000,  0.3777029700000000 ]
     mass: 40.078000
   - symbol: U  # 55
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 238.028910
   - symbol: U  # 56
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 238.028910
   - symbol: U  # 57
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 238.028910
   - symbol: U  # 58
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 238.028910
   - symbol: U  # 59
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 238.028910
   - symbol: U  # 60
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     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
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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