Materials id 3813 / Ba2ZrS4 / I4/mmm (139)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: I4/mmm (139) / -I 4 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-3813-20180417.tar.lzma <./mp-3813-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3813/ <https://www.materialsproject.org/materials/mp-3813/>`_

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

.. image:: mp-3813-band.png

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

.. image:: mp-3813-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3813-tprops.png

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

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

::

   lattice:
   - [     4.9306386699999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.9306386699999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.6825419999999998 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3365505000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1634495000000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8365505000000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6634495000000000 ]
     mass: 32.065000
   - symbol: Zr # 9
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 91.224000
   - symbol: Zr # 10
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 91.224000
   - symbol: Ba # 11
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1414294200000000 ]
     mass: 137.327000
   - symbol: Ba # 12
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3585705800000000 ]
     mass: 137.327000
   - symbol: Ba # 13
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6414294200000000 ]
     mass: 137.327000
   - symbol: Ba # 14
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8585705800000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14

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