Materials id 5970 / Ba(CuS)2 / 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-5970-20180417.tar.lzma <./mp-5970-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5970/ <https://www.materialsproject.org/materials/mp-5970/>`_

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

.. image:: mp-5970-band.png

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

.. image:: mp-5970-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5970-tprops.png

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

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

::

   lattice:
   - [     9.0904423399999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.9811240200000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.2297718500000006 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.1547788000000000,  0.7500000000000000,  0.5418099400000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.8452212000000000,  0.2500000000000000,  0.4581900600000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.6547788000000000,  0.7500000000000000,  0.9581900600000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.3452212000000000,  0.2500000000000000,  0.0418099400000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.9779638600000000,  0.2500000000000000,  0.8341895300000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.0220361400000000,  0.7500000000000000,  0.1658104700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.4779638600000000,  0.2500000000000000,  0.6658104700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5220361400000000,  0.7500000000000000,  0.3341895300000000 ]
     mass: 32.065000
   - symbol: Cu # 9
     coordinates: [  0.0840086800000000,  0.2500000000000000,  0.0443919700000000 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.9159913200000001,  0.7500000000000000,  0.9556080300000001 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.5840086799999999,  0.2500000000000000,  0.4556080300000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.4159913200000000,  0.7500000000000000,  0.5443919699999999 ]
     mass: 63.546000
   - symbol: Cu # 13
     coordinates: [  0.5537837500000000,  0.2500000000000000,  0.8846382300000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.4462162500000000,  0.7500000000000000,  0.1153617700000000 ]
     mass: 63.546000
   - symbol: Cu # 15
     coordinates: [  0.0537837500000000,  0.2500000000000000,  0.6153617700000000 ]
     mass: 63.546000
   - symbol: Cu # 16
     coordinates: [  0.9462162500000000,  0.7500000000000000,  0.3846382300000000 ]
     mass: 63.546000
   - symbol: Ba # 17
     coordinates: [  0.2588157100000000,  0.7500000000000000,  0.8251959200000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7411842900000000,  0.2500000000000000,  0.1748040800000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.7588157100000000,  0.7500000000000000,  0.6748040800000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2411842900000000,  0.2500000000000000,  0.3251959200000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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