Materials id 18445 / Ba2MnS3 / 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-18445-20180417.tar.lzma <./mp-18445-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18445/ <https://www.materialsproject.org/materials/mp-18445/>`_

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

.. image:: mp-18445-band.png

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

.. image:: mp-18445-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18445-tprops.png

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

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

::

   lattice:
   - [     8.7596907500000007,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.0641571599999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.6079119599999991 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.5441230600000000,  0.2500000000000000,  0.6115296800000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.4558769400000000,  0.7500000000000000,  0.3884703200000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.0441230600000000,  0.2500000000000000,  0.8884703200000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.9558769400000000,  0.7500000000000000,  0.1115296800000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.6445501200000000,  0.2500000000000000,  0.0669437900000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.3554498800000000,  0.7500000000000000,  0.9330562100000001 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.1445501200000000,  0.2500000000000000,  0.4330562100000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.6778351000000000,  0.7500000000000000,  0.7668154800000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.8221649000000000,  0.2500000000000000,  0.2668154800000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.1778351000000000,  0.7500000000000000,  0.7331845200000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.3221649000000000,  0.2500000000000000,  0.2331845200000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8554498800000000,  0.7500000000000000,  0.5669437899999999 ]
     mass: 32.065000
   - symbol: Mn # 13
     coordinates: [  0.6363195600000000,  0.7500000000000000,  0.6342113400000000 ]
     mass: 54.938045
   - symbol: Mn # 14
     coordinates: [  0.1363195600000000,  0.7500000000000000,  0.8657886600000000 ]
     mass: 54.938045
   - symbol: Mn # 15
     coordinates: [  0.3636804400000000,  0.2500000000000000,  0.3657886600000000 ]
     mass: 54.938045
   - symbol: Mn # 16
     coordinates: [  0.8636804400000000,  0.2500000000000000,  0.1342113400000000 ]
     mass: 54.938045
   - symbol: Ba # 17
     coordinates: [  0.2318150900000000,  0.2500000000000000,  0.0503549300000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.2681849100000000,  0.7500000000000000,  0.5503549300000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.7318150900000000,  0.2500000000000000,  0.4496450700000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.7681849100000000,  0.7500000000000000,  0.9496450700000000 ]
     mass: 137.327000
   - symbol: Ba # 21
     coordinates: [  0.9182673800000000,  0.2500000000000000,  0.7080425800000000 ]
     mass: 137.327000
   - symbol: Ba # 22
     coordinates: [  0.0817326200000000,  0.7500000000000000,  0.2919574200000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.4182673800000000,  0.2500000000000000,  0.7919574200000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.5817326200000000,  0.7500000000000000,  0.2080425800000000 ]
     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