Materials id 14551 / Sr2CaUO6 / 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-14551-20180417.tar.lzma <./mp-14551-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14551/ <https://www.materialsproject.org/materials/mp-14551/>`_

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

.. image:: mp-14551-band.png

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

.. image:: mp-14551-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14551-tprops.png

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

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

::

   lattice:
   - [     5.8976591899999997,     0.0000000000000000,     0.0021508200000000 ] # a
   - [     0.0000000000000000,     6.0550531200000002,     0.0000000000000000 ] # b
   - [    -5.8621327100000000,     0.0000000000000000,     8.4013201500000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1302196300000000,  0.4568700900000000,  0.2348078100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8697803700000000,  0.9568700900000000,  0.2651921900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8697803700000000,  0.5431299100000000,  0.7651921900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1302196300000000,  0.0431299100000000,  0.7348078100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3328589100000000,  0.1899085300000000,  0.5496499200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6671410900000000,  0.6899085300000000,  0.9503500800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6671410900000000,  0.8100914700000000,  0.4503500800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3328589100000000,  0.3100914700000000,  0.0496499200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2502597900000000,  0.7796758700000000,  0.0619659200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7497402100000000,  0.2796758700000000,  0.4380340800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7497402100000000,  0.2203241300000000,  0.9380340800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2502597900000000,  0.7203241300000000,  0.5619659200000000 ]
     mass: 15.999400
   - symbol: Ca # 13
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 14
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Sr # 15
     coordinates: [  0.2666269700000000,  0.4516847000000000,  0.7527171300000000 ]
     mass: 87.620000
   - symbol: Sr # 16
     coordinates: [  0.7333730300000000,  0.9516847000000001,  0.7472828700000000 ]
     mass: 87.620000
   - symbol: Sr # 17
     coordinates: [  0.2666269700000000,  0.0483153000000000,  0.2527171300000000 ]
     mass: 87.620000
   - symbol: Sr # 18
     coordinates: [  0.7333730300000000,  0.5483152999999999,  0.2472828700000000 ]
     mass: 87.620000
   - 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