Materials id 239 / BaS3 / P-42_1m (113)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-42_1m (113) / P -4 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-239-20180417.tar.lzma <./mp-239-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-239/ <https://www.materialsproject.org/materials/mp-239/>`_

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

.. image:: mp-239-band.png

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

.. image:: mp-239-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-239-tprops.png

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

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

::

   lattice:
   - [     6.8250491799999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.8250491799999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.1234060599999998 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.6807963700000000,  0.8192036300000000,  0.4834117600000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.8192036300000000,  0.3192036300000000,  0.5165882400000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2101673000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7898327000000001 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.3192036300000000,  0.1807963700000000,  0.4834117600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.1807963700000000,  0.6807963700000000,  0.5165882400000000 ]
     mass: 32.065000
   - symbol: Ba # 7
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 8
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8

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