Materials id 7280 / PPdS / Pbcn (60)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbcn (60) / -P 2n 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-7280-20180417.tar.lzma <./mp-7280-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7280/ <https://www.materialsproject.org/materials/mp-7280/>`_

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

.. image:: mp-7280-band.png

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

.. image:: mp-7280-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7280-tprops.png

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

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

::

   lattice:
   - [    13.3664200399999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.6401202799999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.6610968899999996 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.5815620300000000,  0.8703087500000000,  0.2166029000000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.4184379700000000,  0.8703087500000000,  0.2833971000000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.0815620300000000,  0.6296912500000000,  0.7833971000000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.9184379700000000,  0.3703087500000000,  0.2166029000000000 ]
     mass: 30.973762
   - symbol: P  # 5
     coordinates: [  0.0815620300000000,  0.3703087500000000,  0.2833971000000000 ]
     mass: 30.973762
   - symbol: P  # 6
     coordinates: [  0.5815620300000000,  0.1296912500000000,  0.7166029000000000 ]
     mass: 30.973762
   - symbol: P  # 7
     coordinates: [  0.4184379700000000,  0.1296912500000000,  0.7833971000000000 ]
     mass: 30.973762
   - symbol: P  # 8
     coordinates: [  0.9184379700000000,  0.6296912500000000,  0.7166029000000000 ]
     mass: 30.973762
   - symbol: S  # 9
     coordinates: [  0.6536957200000000,  0.3646202300000000,  0.9539927000000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.1536957200000000,  0.1353797700000000,  0.0460073000000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.8463042800000000,  0.1353797700000000,  0.4539927000000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.6536957200000000,  0.6353797700000000,  0.4539927000000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.1536957200000000,  0.8646202300000000,  0.5460073000000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.8463042800000000,  0.8646202300000000,  0.9539927000000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.3463042800000000,  0.3646202300000000,  0.5460073000000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.3463042800000000,  0.6353797700000000,  0.0460073000000000 ]
     mass: 32.065000
   - symbol: Pd # 17
     coordinates: [  0.3872546000000000,  0.7508022700000000,  0.6613127300000000 ]
     mass: 106.420000
   - symbol: Pd # 18
     coordinates: [  0.6127454000000000,  0.7508022700000000,  0.8386872700000000 ]
     mass: 106.420000
   - symbol: Pd # 19
     coordinates: [  0.1127454000000000,  0.7491977300000000,  0.1613127300000000 ]
     mass: 106.420000
   - symbol: Pd # 20
     coordinates: [  0.8872546000000000,  0.7491977300000000,  0.3386872700000000 ]
     mass: 106.420000
   - symbol: Pd # 21
     coordinates: [  0.6127454000000000,  0.2491977300000000,  0.3386872700000000 ]
     mass: 106.420000
   - symbol: Pd # 22
     coordinates: [  0.3872546000000000,  0.2491977300000000,  0.1613127300000000 ]
     mass: 106.420000
   - symbol: Pd # 23
     coordinates: [  0.8872546000000000,  0.2508022700000000,  0.8386872700000000 ]
     mass: 106.420000
   - symbol: Pd # 24
     coordinates: [  0.1127454000000000,  0.2508022700000000,  0.6613127300000000 ]
     mass: 106.420000
   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