Materials id 4829 / Na2ThF6 / dtg.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P321 (150) / P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-4829.tar.lzma <./mp-4829.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4829/ <https://www.materialsproject.org/materials/mp-4829/>`_

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

.. image:: mp-4829-dos.png

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

.. image:: mp-4829-tprops.png

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

.. image:: mp-4829-gruneisen.png

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

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

::

   lattice:
   - [     5.9802848800000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.9901424400000001,     5.1790786300000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     3.8098580599999998 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.2516088600000000,  0.2516088600000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.7483911400000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.0000000000000000,  0.7483911400000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.0000000000000000,  0.3782813200000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.3782813200000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.6217186800000000,  0.6217186800000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: Na # 7
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4156593000000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5843407000000000 ]
     mass: 22.989769
   - 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