Materials id 1858 / HfO2 / Pbca (61)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-1858-20180417.tar.lzma <./mp-1858-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-1858/ <https://www.materialsproject.org/materials/mp-1858/>`_

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

.. image:: mp-1858-band.png

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

.. image:: mp-1858-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-1858-tprops.png

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

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

::

   lattice:
   - [     5.0243080899999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.9443569800000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.1963568499999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.9976014100000000,  0.4767771900000000,  0.7615320000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4976014100000000,  0.0232228100000000,  0.2384680000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.5023985900000000,  0.5232228100000000,  0.2615320000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0023985900000000,  0.9767771900000000,  0.7384680000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0023985900000000,  0.5232228100000000,  0.2384680000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5023985900000000,  0.9767771900000000,  0.7615320000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4976014100000000,  0.4767771900000000,  0.7384680000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9976014100000000,  0.0232228100000000,  0.2615320000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6275223400000000,  0.2902984800000000,  0.1252763400000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1275223400000000,  0.2097015200000000,  0.8747236600000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8724776600000000,  0.7097015200000000,  0.6252763400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3724776600000000,  0.7902984800000000,  0.3747236600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3724776600000000,  0.7097015200000000,  0.8747236600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8724776600000000,  0.7902984800000000,  0.1252763400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1275223400000000,  0.2902984800000000,  0.3747236600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6275223400000000,  0.2097015200000000,  0.6252763400000000 ]
     mass: 15.999400
   - symbol: Hf # 17
     coordinates: [  0.7545748799999999,  0.1151854700000000,  0.9641483000000000 ]
     mass: 178.490000
   - symbol: Hf # 18
     coordinates: [  0.2545748800000000,  0.3848145300000000,  0.0358517000000000 ]
     mass: 178.490000
   - symbol: Hf # 19
     coordinates: [  0.7454251200000001,  0.8848145300000000,  0.4641483000000000 ]
     mass: 178.490000
   - symbol: Hf # 20
     coordinates: [  0.2454251200000000,  0.6151854700000000,  0.5358517000000000 ]
     mass: 178.490000
   - symbol: Hf # 21
     coordinates: [  0.2454251200000000,  0.8848145300000000,  0.0358517000000000 ]
     mass: 178.490000
   - symbol: Hf # 22
     coordinates: [  0.7454251200000001,  0.6151854700000000,  0.9641483000000000 ]
     mass: 178.490000
   - symbol: Hf # 23
     coordinates: [  0.2545748800000000,  0.1151854700000000,  0.5358517000000000 ]
     mass: 178.490000
   - symbol: Hf # 24
     coordinates: [  0.7545748799999999,  0.3848145300000000,  0.4641483000000000 ]
     mass: 178.490000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22
   - 23
   - 24

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