Materials id 27501 / Cs2ThCl6 / d.g.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P-3m1 (164) / -P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-27501.tar.lzma <./mp-27501.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-27501/ <https://www.materialsproject.org/materials/mp-27501/>`_

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

.. image:: mp-27501-dos.png

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

.. image:: mp-27501-gruneisen.png

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

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

::

   lattice:
   - [     7.5467224999999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.7733612499999998,     6.5356534000000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.0118573700000004 ] # c
   points:
   - symbol: Cl # 1
     coordinates: [  0.3416632700000000,  0.1708316300000000,  0.2425336100000000 ]
     mass: 35.453000
   - symbol: Cl # 2
     coordinates: [  0.8291683700000000,  0.6583367300000000,  0.2425336100000000 ]
     mass: 35.453000
   - symbol: Cl # 3
     coordinates: [  0.8291683700000000,  0.1708316300000000,  0.2425336100000000 ]
     mass: 35.453000
   - symbol: Cl # 4
     coordinates: [  0.6583367300000000,  0.8291683700000000,  0.7574663900000000 ]
     mass: 35.453000
   - symbol: Cl # 5
     coordinates: [  0.1708316300000000,  0.3416632700000000,  0.7574663900000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.1708316300000000,  0.8291683700000000,  0.7574663900000000 ]
     mass: 35.453000
   - symbol: Cs # 7
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7356094200000000 ]
     mass: 132.905452
   - symbol: Cs # 8
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2643905800000000 ]
     mass: 132.905452
   - symbol: Th # 9
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 232.038060
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9

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