Materials id 5433 / Pr3RuO7 / Cmcm (63)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5433-20180417.tar.lzma <./mp-5433-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5433/ <https://www.materialsproject.org/materials/mp-5433/>`_

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

.. image:: mp-5433-band.png

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

.. image:: mp-5433-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5433-tprops.png

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

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

::

   lattice:
   - [    11.0086673600000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.3514083499999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,    -0.0000000000000000,     7.4861699200000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [ -0.0000000000000000,  0.5661043000000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [ -0.0000000000000000,  0.4338957000000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6303900900000000,  0.4680516100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3696099100000000,  0.5319483900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3696099100000000,  0.4680516100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6303900900000000,  0.5319483900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8753039700000000,  0.3131436200000000,  0.9606377100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1246960300000000,  0.6868563800000000,  0.4606377100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1246960300000000,  0.3131436200000000,  0.9606377100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8753039700000000,  0.6868563800000000,  0.4606377100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8753039700000000,  0.3131436200000000,  0.5393622900000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1246960300000000,  0.6868563800000000,  0.0393622900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8753039700000000,  0.6868563800000000,  0.0393622900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1246960300000000,  0.3131436200000000,  0.5393622900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5000000000000000,  0.0661043000000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5000000000000000,  0.9338957000000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.1303900900000000,  0.9680516100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.8696099100000000,  0.0319483900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.8696099100000000,  0.9680516100000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1303900900000000,  0.0319483900000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.3753039700000000,  0.8131436200000000,  0.9606377100000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6246960300000000,  0.1868563800000000,  0.4606377100000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6246960300000000,  0.8131436200000000,  0.9606377100000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3753039700000000,  0.1868563800000000,  0.4606377100000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.3753039700000000,  0.8131436200000000,  0.5393622900000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.6246960300000000,  0.1868563800000000,  0.0393622900000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.3753039700000000,  0.1868563800000000,  0.0393622900000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.6246960300000000,  0.8131436200000000,  0.5393622900000000 ]
     mass: 15.999400
   - symbol: Ru # 29
     coordinates: [ -0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 101.070000
   - symbol: Ru # 30
     coordinates: [ -0.0000000000000000,  0.5000000000000000, -0.0000000000000000 ]
     mass: 101.070000
   - symbol: Ru # 31
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 101.070000
   - symbol: Ru # 32
     coordinates: [  0.5000000000000000,  0.0000000000000000, -0.0000000000000000 ]
     mass: 101.070000
   - symbol: Pr # 33
     coordinates: [  0.2211539000000000,  0.6845490900000000,  0.7500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 34
     coordinates: [  0.7788461000000000,  0.3154509100000000,  0.2500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 35
     coordinates: [  0.7788461000000000,  0.6845490900000000,  0.7500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 36
     coordinates: [  0.2211539000000000,  0.3154509100000000,  0.2500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 37
     coordinates: [ -0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 140.907650
   - symbol: Pr # 38
     coordinates: [ -0.0000000000000000,  0.0000000000000000, -0.0000000000000000 ]
     mass: 140.907650
   - symbol: Pr # 39
     coordinates: [  0.7211539000000000,  0.1845490900000000,  0.7500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 40
     coordinates: [  0.2788461000000000,  0.8154509100000000,  0.2500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 41
     coordinates: [  0.2788461000000000,  0.1845490900000000,  0.7500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 42
     coordinates: [  0.7211539000000000,  0.8154509100000000,  0.2500000000000000 ]
     mass: 140.907650
   - symbol: Pr # 43
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 140.907650
   - symbol: Pr # 44
     coordinates: [  0.5000000000000000,  0.5000000000000000, -0.0000000000000000 ]
     mass: 140.907650
   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

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