Materials id 1403 / Sm2S3 / 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-1403-20180417.tar.lzma <./mp-1403-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-1403/ <https://www.materialsproject.org/materials/mp-1403/>`_

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

.. image:: mp-1403-band.png

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

.. image:: mp-1403-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-1403-tprops.png

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

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

::

   lattice:
   - [     7.3085029800000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.9450156299999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.2496352200000000 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.8746815000000000,  0.7500000000000000,  0.0672746000000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.1253185000000000,  0.2500000000000000,  0.9327254000000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.3746815000000000,  0.7500000000000000,  0.4327254000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.6253185000000000,  0.2500000000000000,  0.5672746000000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.6462368400000000,  0.7500000000000000,  0.2811296700000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.3537631600000000,  0.2500000000000000,  0.7188703300000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.1462368400000000,  0.7500000000000000,  0.2188703300000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.8537631600000000,  0.2500000000000000,  0.7811296700000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.9938994500000000,  0.2500000000000000,  0.3903020800000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.0061005500000000,  0.7500000000000000,  0.6096979200000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.4938994500000000,  0.2500000000000000,  0.1096979200000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.5061005500000000,  0.7500000000000000,  0.8903020800000000 ]
     mass: 32.065000
   - symbol: Sm # 13
     coordinates: [  0.6422729600000000,  0.7500000000000000,  0.7041942600000000 ]
     mass: 150.360000
   - symbol: Sm # 14
     coordinates: [  0.3577270400000000,  0.2500000000000000,  0.2958057400000000 ]
     mass: 150.360000
   - symbol: Sm # 15
     coordinates: [  0.1422729600000000,  0.7500000000000000,  0.7958057400000000 ]
     mass: 150.360000
   - symbol: Sm # 16
     coordinates: [  0.8577270400000000,  0.2500000000000000,  0.2041942600000000 ]
     mass: 150.360000
   - symbol: Sm # 17
     coordinates: [  0.2655956300000000,  0.7500000000000000,  0.0436848200000000 ]
     mass: 150.360000
   - symbol: Sm # 18
     coordinates: [  0.7344043700000000,  0.2500000000000000,  0.9563151800000000 ]
     mass: 150.360000
   - symbol: Sm # 19
     coordinates: [  0.7655956300000000,  0.7500000000000000,  0.4563151800000000 ]
     mass: 150.360000
   - symbol: Sm # 20
     coordinates: [  0.2344043700000000,  0.2500000000000000,  0.5436848200000000 ]
     mass: 150.360000
   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