Materials id 20902 / InAg(PSe3)2 / P-31c (163)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-31c (163) / -P 3 2c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-20902-20180417.tar.lzma <./mp-20902-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-20902/ <https://www.materialsproject.org/materials/mp-20902/>`_

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

.. image:: mp-20902-band.png

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

.. image:: mp-20902-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-20902-tprops.png

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

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

::

   lattice:
   - [     6.4505132500000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.2252566300000001,     5.5863083500000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.2890981900000007 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3351382900000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1648617100000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6648617100000001 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8351382899999999 ]
     mass: 30.973762
   - symbol: Se # 5
     coordinates: [  0.6748616700000000,  0.0103531800000000,  0.1170916700000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.6748616700000000,  0.6645084999999999,  0.3829083300000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.3354915000000000,  0.0103531800000000,  0.3829083300000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.9896468200000000,  0.3251383300000000,  0.3829083300000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.6645084999999999,  0.6748616700000000,  0.8829083300000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.0103531800000000,  0.3354915000000000,  0.8829083300000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.3251383300000000,  0.9896468200000000,  0.8829083300000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.3251383300000000,  0.3354915000000000,  0.6170916700000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.6645084999999999,  0.9896468200000000,  0.6170916700000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.0103531800000000,  0.6748616700000000,  0.6170916700000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.3354915000000000,  0.3251383300000000,  0.1170916700000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.9896468200000000,  0.6645084999999999,  0.1170916700000000 ]
     mass: 78.960000
   - symbol: Ag # 17
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
     mass: 107.868200
   - symbol: Ag # 18
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
     mass: 107.868200
   - symbol: In # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 114.818000
   - symbol: In # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 114.818000
   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