Materials id 14093 / TbOF / R-3m (166)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-14093-20180417.tar.lzma <./mp-14093-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14093/ <https://www.materialsproject.org/materials/mp-14093/>`_

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

.. image:: mp-14093-band.png

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

.. image:: mp-14093-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14093-tprops.png

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

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

::

   lattice:
   - [     3.7917122800000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -1.8958561400000000,     3.2837191600000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    18.8870201199999990 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6216209800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3783790200000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9549543100000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7117123500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2882876500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0450456900000000 ]
     mass: 15.999400
   - symbol: F  # 7
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4634163000000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5365837000000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7967496300000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8699170300000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1300829700000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2032503700000000 ]
     mass: 18.998403
   - symbol: Tb # 13
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4081524300000000 ]
     mass: 158.925350
   - symbol: Tb # 14
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5918475700000000 ]
     mass: 158.925350
   - symbol: Tb # 15
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7414857600000000 ]
     mass: 158.925350
   - symbol: Tb # 16
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9251809000000000 ]
     mass: 158.925350
   - symbol: Tb # 17
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0748191000000000 ]
     mass: 158.925350
   - symbol: Tb # 18
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2585142400000000 ]
     mass: 158.925350
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18

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