Materials id 6637 / MnAg4(SbS3)2 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6637-20180417.tar.lzma <./mp-6637-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6637/ <https://www.materialsproject.org/materials/mp-6637/>`_

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

.. image:: mp-6637-band.png

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

.. image:: mp-6637-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6637-tprops.png

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

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

::

   lattice:
   - [     6.3285005099999996,     0.0000000000000000,    -0.0025682000000000 ] # a
   - [     0.0000000000000000,     7.6105381599999999,     0.0000000000000000 ] # b
   - [    -6.0523744300000004,     0.0000000000000000,    10.1327745100000008 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.4058019300000000,  0.0931993700000000,  0.7976067100000001 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.7573593400000000,  0.2322807500000000,  0.1000980600000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5941980700000000,  0.5931993700000000,  0.7023932899999999 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.5941980700000000,  0.9068006300000000,  0.2023932900000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4058019300000000,  0.4068006300000000,  0.2976067100000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.7987680100000000,  0.8356557999999999, -0.0001486400000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.2012319900000000,  0.3356558000000000,  0.5001486400000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.2012319900000000,  0.1643442000000000,  0.0001486400000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.7987680100000000,  0.6643442000000001,  0.4998513600000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.7573593400000000,  0.2677192500000000,  0.6000980600000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.2426406600000000,  0.7677192500000000,  0.8999019400000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.2426406600000000,  0.7322807500000000,  0.3999019400000000 ]
     mass: 32.065000
   - symbol: Mn # 13
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 54.938045
   - symbol: Mn # 14
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 54.938045
   - symbol: Ag # 15
     coordinates: [  0.2434362800000000,  0.0216087000000000,  0.4827215400000000 ]
     mass: 107.868200
   - symbol: Ag # 16
     coordinates: [  0.2434362800000000,  0.4783913000000000,  0.9827215400000000 ]
     mass: 107.868200
   - symbol: Ag # 17
     coordinates: [  0.7565637200000001,  0.9783913000000000,  0.5172784600000000 ]
     mass: 107.868200
   - symbol: Ag # 18
     coordinates: [  0.7720399000000000,  0.2914833600000000,  0.8269272300000000 ]
     mass: 107.868200
   - symbol: Ag # 19
     coordinates: [  0.2279601000000000,  0.7914833600000000,  0.6730727700000000 ]
     mass: 107.868200
   - symbol: Ag # 20
     coordinates: [  0.2279601000000000,  0.7085166400000000,  0.1730727700000000 ]
     mass: 107.868200
   - symbol: Ag # 21
     coordinates: [  0.7720399000000000,  0.2085166400000000,  0.3269272300000000 ]
     mass: 107.868200
   - symbol: Ag # 22
     coordinates: [  0.7565637200000001,  0.5216087000000000,  0.0172784600000000 ]
     mass: 107.868200
   - symbol: Sb # 23
     coordinates: [  0.8130758500000000,  0.8824046800000001,  0.7891235100000000 ]
     mass: 121.760000
   - symbol: Sb # 24
     coordinates: [  0.8130758500000000,  0.6175953199999999,  0.2891235100000000 ]
     mass: 121.760000
   - symbol: Sb # 25
     coordinates: [  0.1869241500000000,  0.1175953200000000,  0.2108764900000000 ]
     mass: 121.760000
   - symbol: Sb # 26
     coordinates: [  0.1869241500000000,  0.3824046800000000,  0.7108764900000000 ]
     mass: 121.760000
   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
   - 25
   - 26

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