Materials id 6280 / Al2Si(O2F)2 / 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-6280-20180417.tar.lzma <./mp-6280-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6280/ <https://www.materialsproject.org/materials/mp-6280/>`_

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

.. image:: mp-6280-band.png

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

.. image:: mp-6280-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6280-tprops.png

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

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

::

   lattice:
   - [     8.8232054000000009,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.4214252199999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.6670571599999997 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2447222500000000,  0.2500000000000000,  0.4580336600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.9892290400000000,  0.5918561100000000,  0.7898363300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4892290400000000,  0.9081438900000000,  0.7101636700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0107709600000000,  0.0918561100000000,  0.2101636700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2552777500000000,  0.7500000000000000,  0.9580336600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5107709600000000,  0.4081438900000000,  0.2898363300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7447222500000000,  0.2500000000000000,  0.0419663400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7552777500000000,  0.7500000000000000,  0.5419663400000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4892290400000000,  0.5918561100000000,  0.7101636700000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0107709600000000,  0.4081438900000000,  0.2101636700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5107709600000000,  0.0918561100000000,  0.2898363300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9892290400000000,  0.9081438900000000,  0.7898363300000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.5319219100000000,  0.7500000000000000,  0.2044745600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9680780900000000,  0.2500000000000000,  0.7044745600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4680780900000000,  0.2500000000000000,  0.7955254400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0319219100000000,  0.7500000000000000,  0.2955254400000000 ]
     mass: 15.999400
   - symbol: F  # 17
     coordinates: [  0.7521592499999999,  0.9429743500000000,  0.0969719000000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.7478407500000001,  0.0570256500000000,  0.5969719000000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.7478407500000001,  0.4429743500000000,  0.5969719000000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.2521592500000000,  0.5570256500000000,  0.4030281000000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.2478407500000000,  0.0570256500000000,  0.9030281000000000 ]
     mass: 18.998403
   - symbol: F  # 22
     coordinates: [  0.2521592500000000,  0.9429743500000000,  0.4030281000000000 ]
     mass: 18.998403
   - symbol: F  # 23
     coordinates: [  0.7521592499999999,  0.5570256500000000,  0.0969719000000000 ]
     mass: 18.998403
   - symbol: F  # 24
     coordinates: [  0.2478407500000000,  0.4429743500000000,  0.9030281000000000 ]
     mass: 18.998403
   - symbol: Al # 25
     coordinates: [  0.1305450300000000,  0.9169643300000000,  0.0966604800000000 ]
     mass: 26.981539
   - symbol: Al # 26
     coordinates: [  0.3694549700000000,  0.0830356700000000,  0.5966604800000000 ]
     mass: 26.981539
   - symbol: Al # 27
     coordinates: [  0.8694549700000000,  0.4169643300000000,  0.9033395200000000 ]
     mass: 26.981539
   - symbol: Al # 28
     coordinates: [  0.6305450300000000,  0.5830356700000000,  0.4033395200000000 ]
     mass: 26.981539
   - symbol: Al # 29
     coordinates: [  0.3694549700000000,  0.4169643300000000,  0.5966604800000000 ]
     mass: 26.981539
   - symbol: Al # 30
     coordinates: [  0.1305450300000000,  0.5830356700000000,  0.0966604800000000 ]
     mass: 26.981539
   - symbol: Al # 31
     coordinates: [  0.6305450300000000,  0.9169643300000000,  0.4033395200000000 ]
     mass: 26.981539
   - symbol: Al # 32
     coordinates: [  0.8694549700000000,  0.0830356700000000,  0.9033395200000000 ]
     mass: 26.981539
   - symbol: Si # 33
     coordinates: [  0.9400241000000000,  0.7500000000000000,  0.6026190300000001 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.5599759000000000,  0.2500000000000000,  0.1026190300000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.0599759000000000,  0.2500000000000000,  0.3973809700000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.4400241000000000,  0.7500000000000000,  0.8973809699999999 ]
     mass: 28.085500
   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

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