Materials id 18309 / Ba2CdS3 / 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-18309-20180417.tar.lzma <./mp-18309-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18309/ <https://www.materialsproject.org/materials/mp-18309/>`_

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

.. image:: mp-18309-band.png

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

.. image:: mp-18309-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18309-tprops.png

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

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

::

   lattice:
   - [     8.8792781000000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.3223302500000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    17.1525981200000004 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.9851613900000000,  0.2500000000000000,  0.0957585700000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.0148386100000000,  0.7500000000000000,  0.9042414300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.4851613900000000,  0.2500000000000000,  0.4042414300000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5148386100000000,  0.7500000000000000,  0.5957585700000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.1186677200000000,  0.2500000000000000,  0.5723494600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.8813322800000000,  0.7500000000000000,  0.4276505400000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.6186677200000000,  0.2500000000000000,  0.9276505400000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.1845917200000000,  0.7500000000000000,  0.2756917400000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.3154082800000000,  0.2500000000000000,  0.7756917400000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.6845917200000000,  0.7500000000000000,  0.2243082600000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.8154082800000000,  0.2500000000000000,  0.7243082600000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.3813322800000000,  0.7500000000000000,  0.0723494600000000 ]
     mass: 32.065000
   - symbol: Cd # 13
     coordinates: [  0.1220688900000000,  0.7500000000000000,  0.1315179300000000 ]
     mass: 112.411000
   - symbol: Cd # 14
     coordinates: [  0.6220688900000000,  0.7500000000000000,  0.3684820700000000 ]
     mass: 112.411000
   - symbol: Cd # 15
     coordinates: [  0.8779311100000000,  0.2500000000000000,  0.8684820700000000 ]
     mass: 112.411000
   - symbol: Cd # 16
     coordinates: [  0.3779311100000000,  0.2500000000000000,  0.6315179300000000 ]
     mass: 112.411000
   - symbol: Ba # 17
     coordinates: [  0.7631311200000001,  0.2500000000000000,  0.5417105400000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7368688799999999,  0.7500000000000000,  0.0417105400000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.2631311200000000,  0.2500000000000000,  0.9582894600000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2368688800000000,  0.7500000000000000,  0.4582894600000000 ]
     mass: 137.327000
   - symbol: Ba # 21
     coordinates: [  0.4213136500000000,  0.2500000000000000,  0.2147879700000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.5786863500000000,  0.7500000000000000,  0.7852120299999999 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.9213136500000000,  0.2500000000000000,  0.2852120300000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.0786863500000000,  0.7500000000000000,  0.7147879700000001 ]
     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
   - 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