Materials id 8585 / Pd(AuF4)2 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-8585-20180417.tar.lzma <./mp-8585-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8585/ <https://www.materialsproject.org/materials/mp-8585/>`_

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

.. image:: mp-8585-band.png

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

.. image:: mp-8585-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8585-tprops.png

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

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

::

   lattice:
   - [     5.2265253400000002,     0.0000000000000000,     0.1260232000000000 ] # a
   - [     0.0000000000000000,    11.2870180100000006,     0.0000000000000000 ] # b
   - [    -4.8800052100000002,     0.0000000000000000,     5.2961107299999997 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.9979984600000000,  0.5306267000000000,  0.7851046400000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.0020015400000000,  0.0306267000000000,  0.7148953600000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.0020015400000000,  0.4693733000000000,  0.2148953600000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.9979984600000000,  0.9693733000000000,  0.2851046400000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.4674060800000000,  0.0932358300000000,  0.2244837500000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.5325939200000001,  0.5932358300000000,  0.2755162500000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.5842069600000001,  0.1600199400000000,  0.8777838400000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.4157930400000000,  0.6600199400000000,  0.6222161600000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.4157930400000000,  0.8399800600000000,  0.1222161600000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.5842069600000001,  0.3399800600000000,  0.3777838400000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.9175433200000001,  0.7253283800000000,  0.1555296700000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.0824566800000000,  0.2253283800000000,  0.3444703300000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.0824566800000000,  0.2746716200000000,  0.8444703300000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.9175433200000001,  0.7746716200000000,  0.6555296700000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.4674060800000000,  0.4067641700000000,  0.7244837500000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.5325939200000001,  0.9067641700000000,  0.7755162500000000 ]
     mass: 18.998403
   - symbol: Pd # 17
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 106.420000
   - symbol: Pd # 18
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 106.420000
   - symbol: Au # 19
     coordinates: [  0.7884582000000000,  0.3148473200000000,  0.0389322800000000 ]
     mass: 196.966569
   - symbol: Au # 20
     coordinates: [  0.2115418000000000,  0.8148473200000000,  0.4610677200000000 ]
     mass: 196.966569
   - symbol: Au # 21
     coordinates: [  0.7884582000000000,  0.1851526800000000,  0.5389322800000000 ]
     mass: 196.966569
   - symbol: Au # 22
     coordinates: [  0.2115418000000000,  0.6851526800000000,  0.9610677200000000 ]
     mass: 196.966569
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22

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