Materials id 17324 / ZrSnS3 / 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-17324-20180417.tar.lzma <./mp-17324-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17324/ <https://www.materialsproject.org/materials/mp-17324/>`_

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

.. image:: mp-17324-band.png

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

.. image:: mp-17324-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17324-tprops.png

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

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

::

   lattice:
   - [     9.2168461500000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.6968860000000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.4244812600000003 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.5073674800000000,  0.2500000000000000,  0.3890789400000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.4926325200000000,  0.7500000000000000,  0.6109210600000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.0073674800000000,  0.2500000000000000,  0.1109210600000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.9926325200000000,  0.7500000000000000,  0.8890789400000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.8305776100000000,  0.7500000000000000,  0.4849693600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.1694223900000000,  0.2500000000000000,  0.5150306400000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.3305776100000000,  0.7500000000000000,  0.0150306400000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.6694223900000000,  0.2500000000000000,  0.9849693600000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.7267488900000000,  0.7500000000000000,  0.2179956500000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.2732511100000000,  0.2500000000000000,  0.7820043500000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.2267488900000000,  0.7500000000000000,  0.2820043500000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.7732511100000000,  0.2500000000000000,  0.7179956500000000 ]
     mass: 32.065000
   - symbol: Zr # 13
     coordinates: [  0.6634478500000000,  0.2500000000000000,  0.5463033600000000 ]
     mass: 91.224000
   - symbol: Zr # 14
     coordinates: [  0.3365521500000000,  0.7500000000000000,  0.4536966400000000 ]
     mass: 91.224000
   - symbol: Zr # 15
     coordinates: [  0.1634478500000000,  0.2500000000000000,  0.9536966400000000 ]
     mass: 91.224000
   - symbol: Zr # 16
     coordinates: [  0.8365521500000000,  0.7500000000000000,  0.0463033600000000 ]
     mass: 91.224000
   - symbol: Sn # 17
     coordinates: [  0.9601593500000000,  0.7500000000000000,  0.6682923600000000 ]
     mass: 118.710000
   - symbol: Sn # 18
     coordinates: [  0.0398406500000000,  0.2500000000000000,  0.3317076400000000 ]
     mass: 118.710000
   - symbol: Sn # 19
     coordinates: [  0.4601593500000000,  0.7500000000000000,  0.8317076400000000 ]
     mass: 118.710000
   - symbol: Sn # 20
     coordinates: [  0.5398406500000000,  0.2500000000000000,  0.1682923600000000 ]
     mass: 118.710000
   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