Materials id 6812 / KBaPO4 / 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-6812-20180417.tar.lzma <./mp-6812-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6812/ <https://www.materialsproject.org/materials/mp-6812/>`_

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

.. image:: mp-6812-band.png

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

.. image:: mp-6812-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6812-tprops.png

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

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

::

   lattice:
   - [     7.7157254000000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.6608061999999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.9981795800000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8026187600000000,  0.2500000000000000,  0.5644174000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1973812400000000,  0.7500000000000000,  0.4355826000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3026187600000000,  0.2500000000000000,  0.9355826000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6973812400000000,  0.7500000000000000,  0.0644174000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5332791000000000,  0.2500000000000000,  0.4160417700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4667209000000000,  0.7500000000000000,  0.5839582300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0332791000000000,  0.2500000000000000,  0.0839582300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9667209000000000,  0.7500000000000000,  0.9160417700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3016650400000000,  0.0247754700000000,  0.1548968600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6983349599999999,  0.5247754700000000,  0.8451031400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8016650400000001,  0.4752245300000000,  0.3451031400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1983349600000000,  0.9752245300000000,  0.6548968600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8016650400000001,  0.0247754700000000,  0.3451031400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1983349600000000,  0.5247754700000000,  0.6548968600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3016650400000000,  0.4752245300000000,  0.1548968600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6983349599999999,  0.9752245300000000,  0.8451031400000000 ]
     mass: 15.999400
   - symbol: P  # 17
     coordinates: [  0.2351337900000000,  0.2500000000000000,  0.0827412800000000 ]
     mass: 30.973762
   - symbol: P  # 18
     coordinates: [  0.7648662100000000,  0.7500000000000000,  0.9172587200000000 ]
     mass: 30.973762
   - symbol: P  # 19
     coordinates: [  0.2648662100000000,  0.7500000000000000,  0.5827412800000000 ]
     mass: 30.973762
   - symbol: P  # 20
     coordinates: [  0.7351337900000000,  0.2500000000000000,  0.4172587200000000 ]
     mass: 30.973762
   - symbol: K  # 21
     coordinates: [  0.6604253800000000,  0.2500000000000000,  0.0847773400000000 ]
     mass: 39.098300
   - symbol: K  # 22
     coordinates: [  0.1604253800000000,  0.2500000000000000,  0.4152226600000000 ]
     mass: 39.098300
   - symbol: K  # 23
     coordinates: [  0.3395746200000000,  0.7500000000000000,  0.9152226600000000 ]
     mass: 39.098300
   - symbol: K  # 24
     coordinates: [  0.8395746200000000,  0.7500000000000000,  0.5847773400000000 ]
     mass: 39.098300
   - symbol: Ba # 25
     coordinates: [  0.4915586400000000,  0.2500000000000000,  0.6933534800000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.5084413600000000,  0.7500000000000000,  0.3066465200000000 ]
     mass: 137.327000
   - symbol: Ba # 27
     coordinates: [  0.9915586400000000,  0.2500000000000000,  0.8066465200000000 ]
     mass: 137.327000
   - symbol: Ba # 28
     coordinates: [  0.0084413600000000,  0.7500000000000000,  0.1933534800000000 ]
     mass: 137.327000
   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