Materials id 17412 / BaPr2O4 / 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-17412-20180417.tar.lzma <./mp-17412-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17412/ <https://www.materialsproject.org/materials/mp-17412/>`_

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

.. image:: mp-17412-band.png

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

.. image:: mp-17412-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17412-tprops.png

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

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

::

   lattice:
   - [    10.5707575699999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.6313788800000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.5100890400000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9316113200000000,  0.2500000000000000,  0.9218576400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0683886800000000,  0.7500000000000000,  0.0781423600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4316113200000000,  0.2500000000000000,  0.5781423600000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5683886800000000,  0.7500000000000000,  0.4218576400000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0110083500000000,  0.2500000000000000,  0.2822761700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9889916500000000,  0.7500000000000000,  0.7177238300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5110083500000000,  0.2500000000000000,  0.2177238300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4889916500000000,  0.7500000000000000,  0.7822761700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6262320600000000,  0.2500000000000000,  0.9836930000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3737679400000000,  0.7500000000000000,  0.0163070000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1262320600000000,  0.2500000000000000,  0.5163070000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8737679400000000,  0.7500000000000000,  0.4836930000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7857747500000000,  0.7500000000000000,  0.1746630200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2142252500000000,  0.2500000000000000,  0.8253369800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2857747500000000,  0.7500000000000000,  0.3253369800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7142252500000000,  0.2500000000000000,  0.6746630200000000 ]
     mass: 15.999400
   - symbol: Ba # 17
     coordinates: [  0.2510706400000000,  0.7500000000000000,  0.6475959200000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7489293600000000,  0.2500000000000000,  0.3524040800000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.7510706400000000,  0.7500000000000000,  0.8524040800000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2489293600000000,  0.2500000000000000,  0.1475959200000000 ]
     mass: 137.327000
   - symbol: Pr # 21
     coordinates: [  0.9157834400000000,  0.2500000000000000,  0.1101558800000000 ]
     mass: 140.907650
   - symbol: Pr # 22
     coordinates: [  0.0842165600000000,  0.7500000000000000,  0.8898441200000000 ]
     mass: 140.907650
   - symbol: Pr # 23
     coordinates: [  0.4157834400000000,  0.2500000000000000,  0.3898441200000000 ]
     mass: 140.907650
   - symbol: Pr # 24
     coordinates: [  0.5842165600000000,  0.7500000000000000,  0.6101558800000000 ]
     mass: 140.907650
   - symbol: Pr # 25
     coordinates: [  0.5733177600000000,  0.7500000000000000,  0.1136543800000000 ]
     mass: 140.907650
   - symbol: Pr # 26
     coordinates: [  0.4266822400000000,  0.2500000000000000,  0.8863456199999999 ]
     mass: 140.907650
   - symbol: Pr # 27
     coordinates: [  0.0733177600000000,  0.7500000000000000,  0.3863456200000000 ]
     mass: 140.907650
   - symbol: Pr # 28
     coordinates: [  0.9266822400000000,  0.2500000000000000,  0.6136543800000001 ]
     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

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