Materials id 10533 / YCuS2 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10533-20180417.tar.lzma <./mp-10533-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10533/ <https://www.materialsproject.org/materials/mp-10533/>`_

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

.. image:: mp-10533-band.png

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

.. image:: mp-10533-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10533-tprops.png

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

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

::

   lattice:
   - [    13.2679177599999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.8924178999999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.1639751100000000 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.2970729500000000,  0.2500000000000000,  0.2521615300000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.7029270500000000,  0.7500000000000000,  0.7478384700000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.2029270500000000,  0.7500000000000000,  0.7521615300000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.7970729500000000,  0.2500000000000000,  0.2478384700000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4585493300000000,  0.2500000000000000,  0.7495992700000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9585493300000000,  0.2500000000000000,  0.7504007300000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.0414506700000000,  0.7500000000000000,  0.2495992700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5414506700000000,  0.7500000000000000,  0.2504007300000000 ]
     mass: 32.065000
   - symbol: Cu # 9
     coordinates: [  0.4585118200000000,  0.2500000000000000,  0.1288661100000000 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.0414881800000000,  0.7500000000000000,  0.6288661100000000 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.5414881800000000,  0.7500000000000000,  0.8711338900000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.9585118200000000,  0.2500000000000000,  0.3711338900000000 ]
     mass: 63.546000
   - symbol: Y  # 13
     coordinates: [  0.6327633700000000,  0.2500000000000000,  0.5027332600000000 ]
     mass: 88.905850
   - symbol: Y  # 14
     coordinates: [  0.3672366300000000,  0.7500000000000000,  0.4972667400000000 ]
     mass: 88.905850
   - symbol: Y  # 15
     coordinates: [  0.8672366300000000,  0.7500000000000000,  0.0027332600000000 ]
     mass: 88.905850
   - symbol: Y  # 16
     coordinates: [  0.1327633700000000,  0.2500000000000000,  0.9972667400000000 ]
     mass: 88.905850
   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