Materials id 7035 / CaMgAsO4F / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-7035-20180417.tar.lzma <./mp-7035-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7035/ <https://www.materialsproject.org/materials/mp-7035/>`_

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

.. image:: mp-7035-band.png

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

.. image:: mp-7035-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7035-tprops.png

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

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

::

   lattice:
   - [     6.6921134499999999,     0.0000000000000000,     0.0057176800000000 ] # a
   - [     0.0000000000000000,     8.9411797199999992,     0.0000000000000000 ] # b
   - [    -2.8261875100000000,     0.0000000000000000,     6.4791075999999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8214746500000000,  0.5609400300000000,  0.0753779000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6785253500000000,  0.0609400300000000,  0.4246221000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3852190200000000,  0.7150463700000000,  0.8795535000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6147809800000000,  0.7150463700000000,  0.6204465000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1147809800000000,  0.7849536300000000,  0.1204465000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8852190200000000,  0.7849536300000000,  0.3795535000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6785253500000000,  0.9390599700000000,  0.9246221000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8214746500000000,  0.4390599700000000,  0.5753779000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3214746500000000,  0.0609400300000000,  0.0753779000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1785253500000000,  0.5609400300000000,  0.4246221000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8852190200000000,  0.2150463700000000,  0.8795535000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1147809800000000,  0.2150463700000000,  0.6204465000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6147809800000000,  0.2849536300000000,  0.1204465000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3852190200000000,  0.2849536300000000,  0.3795535000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1785253500000000,  0.4390599700000000,  0.9246221000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3214746500000000,  0.9390599700000000,  0.5753779000000000 ]
     mass: 15.999400
   - symbol: F  # 17
     coordinates: [  0.5000000000000000,  0.5839771499999999,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.0000000000000000,  0.9160228500000001,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.0000000000000000,  0.0839771500000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.5000000000000000,  0.4160228500000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: Mg # 21
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 22
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 23
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 24
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Ca # 25
     coordinates: [  0.5000000000000000,  0.8327493800000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 26
     coordinates: [  0.0000000000000000,  0.6672506200000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 27
     coordinates: [  0.0000000000000000,  0.3327493800000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 28
     coordinates: [  0.5000000000000000,  0.1672506200000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: As # 29
     coordinates: [  0.0000000000000000,  0.6785366600000000,  0.2500000000000000 ]
     mass: 74.921600
   - symbol: As # 30
     coordinates: [  0.5000000000000000,  0.8214633400000000,  0.7500000000000000 ]
     mass: 74.921600
   - symbol: As # 31
     coordinates: [  0.5000000000000000,  0.1785366600000000,  0.2500000000000000 ]
     mass: 74.921600
   - symbol: As # 32
     coordinates: [  0.0000000000000000,  0.3214633400000000,  0.7500000000000000 ]
     mass: 74.921600
   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

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