Materials id 7475 / La2S3 / 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-7475-20180417.tar.lzma <./mp-7475-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7475/ <https://www.materialsproject.org/materials/mp-7475/>`_

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

.. image:: mp-7475-band.png

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

.. image:: mp-7475-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7475-tprops.png

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

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

::

   lattice:
   - [     7.4861137600000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.1152942699999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.6376447800000005 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.8709494300000000,  0.2500000000000000,  0.0672131100000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.1290505700000000,  0.7500000000000000,  0.9327868900000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.3709494300000000,  0.2500000000000000,  0.4327868900000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.6290505700000000,  0.7500000000000000,  0.5672131100000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.6448030600000000,  0.2500000000000000,  0.2799971000000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.3551969400000000,  0.7500000000000000,  0.7200029000000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.1448030600000000,  0.2500000000000000,  0.2200029000000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.8551969400000000,  0.7500000000000000,  0.7799971000000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.9915284200000000,  0.7500000000000000,  0.3897097900000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.0084715800000000,  0.2500000000000000,  0.6102902100000001 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.4915284200000000,  0.7500000000000000,  0.1102902100000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.5084715800000000,  0.2500000000000000,  0.8897097899999999 ]
     mass: 32.065000
   - symbol: La # 13
     coordinates: [  0.6444528700000000,  0.2500000000000000,  0.7048014200000000 ]
     mass: 138.905470
   - symbol: La # 14
     coordinates: [  0.3555471300000000,  0.7500000000000000,  0.2951985800000000 ]
     mass: 138.905470
   - symbol: La # 15
     coordinates: [  0.1444528700000000,  0.2500000000000000,  0.7951985800000000 ]
     mass: 138.905470
   - symbol: La # 16
     coordinates: [  0.8555471300000000,  0.7500000000000000,  0.2048014200000000 ]
     mass: 138.905470
   - symbol: La # 17
     coordinates: [  0.2641571500000000,  0.2500000000000000,  0.0440430800000000 ]
     mass: 138.905470
   - symbol: La # 18
     coordinates: [  0.7358428500000000,  0.7500000000000000,  0.9559569200000000 ]
     mass: 138.905470
   - symbol: La # 19
     coordinates: [  0.7641571500000000,  0.2500000000000000,  0.4559569200000000 ]
     mass: 138.905470
   - symbol: La # 20
     coordinates: [  0.2358428500000000,  0.7500000000000000,  0.5440430800000000 ]
     mass: 138.905470
   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