Materials id 239 / BaS3 / dtgq
===================================================================

- Date page updated: 2015-11-24
- Space group type: P-42_1m (113) / P -4 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-239.tar.lzma <./mp-239.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-239/ <https://www.materialsproject.org/materials/mp-239/>`_

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

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

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

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

Mode Gruneisen parameter
-------------------------

.. image:: mp-239-gruneisen.png

Properties at 0GPa under quasi-harmonic approximation
-----------------------------------------------------

.. image:: mp-239-qha.png

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

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

::

   lattice:
   - [     6.8251024300000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.8251024300000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.1235091300000004 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.3192031600000000,  0.1807968400000000,  0.4834065600000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.1807968400000000,  0.6807968400000000,  0.5165934400000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2101733500000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7898266500000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.6807968400000000,  0.8192031600000000,  0.4834065600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.8192031600000000,  0.3192031600000000,  0.5165934400000000 ]
     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

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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