Materials id 1863 / SiAs / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 12
- Phonon raw data: :download:`mp-1863-20180417.tar.lzma <./mp-1863-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-1863/ <https://www.materialsproject.org/materials/mp-1863/>`_

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

.. image:: mp-1863-band.png

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

.. image:: mp-1863-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-1863-tprops.png

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

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

::

   lattice:
   - [    15.8002750400000007,     0.0000000000000000,     0.6781868300000000 ] # a
   - [     0.0000000000000000,     3.6851698599999998,     0.0000000000000000 ] # b
   - [    -3.1025136500000001,     0.0000000000000000,     9.0711681700000000 ] # c
   points:
   - symbol: Si # 1
     coordinates: [  0.3694304500000000,  0.5000000000000000,  0.5845137300000000 ]
     mass: 28.085500
   - symbol: Si # 2
     coordinates: [  0.1305695500000000,  0.0000000000000000,  0.4154862700000000 ]
     mass: 28.085500
   - symbol: Si # 3
     coordinates: [  0.2607985200000000,  0.5000000000000000,  0.7060703100000000 ]
     mass: 28.085500
   - symbol: Si # 4
     coordinates: [  0.2392014800000000,  0.0000000000000000,  0.2939296900000000 ]
     mass: 28.085500
   - symbol: Si # 5
     coordinates: [  0.4326850500000000,  0.0000000000000000,  0.9089675500000000 ]
     mass: 28.085500
   - symbol: Si # 6
     coordinates: [  0.0673149500000000,  0.5000000000000000,  0.0910324500000000 ]
     mass: 28.085500
   - symbol: Si # 7
     coordinates: [  0.8694304500000000,  0.0000000000000000,  0.5845137300000000 ]
     mass: 28.085500
   - symbol: Si # 8
     coordinates: [  0.6305695500000000,  0.5000000000000000,  0.4154862700000000 ]
     mass: 28.085500
   - symbol: Si # 9
     coordinates: [  0.7607985200000000,  0.0000000000000000,  0.7060703100000000 ]
     mass: 28.085500
   - symbol: Si # 10
     coordinates: [  0.7392014800000000,  0.5000000000000000,  0.2939296900000000 ]
     mass: 28.085500
   - symbol: Si # 11
     coordinates: [  0.9326850500000000,  0.5000000000000000,  0.9089675500000000 ]
     mass: 28.085500
   - symbol: Si # 12
     coordinates: [  0.5673149500000000,  0.0000000000000000,  0.0910324500000000 ]
     mass: 28.085500
   - symbol: As # 13
     coordinates: [  0.3467891500000000,  0.5000000000000000,  0.9528600699999999 ]
     mass: 74.921600
   - symbol: As # 14
     coordinates: [  0.1532108500000000,  0.0000000000000000,  0.0471399300000000 ]
     mass: 74.921600
   - symbol: As # 15
     coordinates: [  0.3387868700000000,  0.5000000000000000,  0.3274089300000000 ]
     mass: 74.921600
   - symbol: As # 16
     coordinates: [  0.1612131300000000,  0.0000000000000000,  0.6725910700000000 ]
     mass: 74.921600
   - symbol: As # 17
     coordinates: [  0.4648690700000000,  0.0000000000000000,  0.6778940800000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.0351309300000000,  0.5000000000000000,  0.3221059200000000 ]
     mass: 74.921600
   - symbol: As # 19
     coordinates: [  0.8467891500000000,  0.0000000000000000,  0.9528600699999999 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.6532108500000000,  0.5000000000000000,  0.0471399300000000 ]
     mass: 74.921600
   - symbol: As # 21
     coordinates: [  0.8387868700000000,  0.0000000000000000,  0.3274089300000000 ]
     mass: 74.921600
   - symbol: As # 22
     coordinates: [  0.6612131300000000,  0.5000000000000000,  0.6725910700000000 ]
     mass: 74.921600
   - symbol: As # 23
     coordinates: [  0.9648690700000000,  0.5000000000000000,  0.6778940800000000 ]
     mass: 74.921600
   - symbol: As # 24
     coordinates: [  0.5351309300000000,  0.0000000000000000,  0.3221059200000000 ]
     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

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