Materials id 16684 / PrCuS2 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16684-20180417.tar.lzma <./mp-16684-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16684/ <https://www.materialsproject.org/materials/mp-16684/>`_

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

.. image:: mp-16684-band.png

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

.. image:: mp-16684-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16684-tprops.png

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

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

::

   lattice:
   - [     6.4183954400000003,     0.0000000000000000,     0.0029949300000000 ] # a
   - [     0.0000000000000000,     7.1554926600000002,     0.0000000000000000 ] # b
   - [    -0.8937858100000000,     0.0000000000000000,     6.7387226000000000 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.4093835400000000,  0.2757827800000000,  0.5002067100000001 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.5906164600000000,  0.7757827800000000,  0.9997932899999999 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5906164600000000,  0.7242172200000000,  0.4997932900000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.4093835400000000,  0.2242172200000000,  0.0002067100000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.0932284500000000,  0.8886968300000000,  0.2756293900000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.0932284500000000,  0.6113031700000000,  0.7756293900000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.9067715500000000,  0.1113031700000000,  0.7243706100000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.9067715500000000,  0.3886968300000000,  0.2243706100000000 ]
     mass: 32.065000
   - symbol: Cu # 9
     coordinates: [  0.0697223000000000,  0.3359880900000000,  0.5512121000000000 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.9302777000000000,  0.6640119100000000,  0.4487879000000000 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.9302777000000000,  0.8359880900000000,  0.9487879000000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.0697223000000000,  0.1640119100000000,  0.0512121000000000 ]
     mass: 63.546000
   - symbol: Pr # 13
     coordinates: [  0.6897804199999999,  0.0513829500000000,  0.3012330300000000 ]
     mass: 140.907650
   - symbol: Pr # 14
     coordinates: [  0.3102195800000000,  0.5513829500000000,  0.1987669700000000 ]
     mass: 140.907650
   - symbol: Pr # 15
     coordinates: [  0.3102195800000000,  0.9486170500000000,  0.6987669700000000 ]
     mass: 140.907650
   - symbol: Pr # 16
     coordinates: [  0.6897804199999999,  0.4486170500000000,  0.8012330300000000 ]
     mass: 140.907650
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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