Materials id 8500 / AsS2NF6 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-8500-20180417.tar.lzma <./mp-8500-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8500/ <https://www.materialsproject.org/materials/mp-8500/>`_

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

.. image:: mp-8500-band.png

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

.. image:: mp-8500-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8500-tprops.png

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

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

::

   lattice:
   - [     9.3380864999999993,     0.0000000000000000,     0.0454877300000000 ] # a
   - [     0.0000000000000000,     6.4229579100000000,     0.0000000000000000 ] # b
   - [    -0.2003562000000000,     0.0000000000000000,     5.3243716599999997 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 14.006700
   - symbol: F  # 3
     coordinates: [  0.3900107100000000,  0.6933389900000000,  0.8609031800000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.6099892900000000,  0.3066610100000000,  0.1390968200000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.3900107100000000,  0.3066610100000000,  0.8609031800000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.1069876300000000,  0.0000000000000000,  0.7361606800000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.8930123700000000,  0.0000000000000000,  0.2638393200000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.6099892900000000,  0.6933389900000000,  0.1390968200000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.8900107100000000,  0.1933389900000000,  0.8609031800000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.1099892900000000,  0.8066610100000000,  0.1390968200000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.8900107100000000,  0.8066610100000000,  0.8609031800000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.6069876300000000,  0.5000000000000000,  0.7361606800000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.3930123700000000,  0.5000000000000000,  0.2638393200000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.1099892900000000,  0.1933389900000000,  0.1390968200000000 ]
     mass: 18.998403
   - symbol: S  # 15
     coordinates: [  0.6434428100000000,  0.0000000000000000,  0.6311037500000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.3565571900000000,  0.0000000000000000,  0.3688962500000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.1434428100000000,  0.5000000000000000,  0.6311037500000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.8565571900000000,  0.5000000000000000,  0.3688962500000000 ]
     mass: 32.065000
   - symbol: As # 19
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     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

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