Materials id 2911 / Ba3(SnP2)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): 4
- Phonon raw data: :download:`mp-2911-20180417.tar.lzma <./mp-2911-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-2911/ <https://www.materialsproject.org/materials/mp-2911/>`_

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

.. image:: mp-2911-band.png

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

.. image:: mp-2911-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-2911-tprops.png

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

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

::

   lattice:
   - [     7.8697030899999998,     0.0000000000000000,     0.0133005400000000 ] # a
   - [     0.0000000000000000,    19.2055080400000016,     0.0000000000000000 ] # b
   - [    -3.0354983099999999,     0.0000000000000000,     7.2198288000000002 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.9415181600000000,  0.3094846500000000,  0.3149055500000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.0584818400000000,  0.8094846500000000,  0.1850944500000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.0584818400000000,  0.6905153500000000,  0.6850944500000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.9415181600000000,  0.1905153500000000,  0.8149055500000000 ]
     mass: 30.973762
   - symbol: P  # 5
     coordinates: [  0.9705920600000000,  0.0718963200000000,  0.2838668200000000 ]
     mass: 30.973762
   - symbol: P  # 6
     coordinates: [  0.0294079400000000,  0.5718963200000000,  0.2161331800000000 ]
     mass: 30.973762
   - symbol: P  # 7
     coordinates: [  0.0294079400000000,  0.9281036800000000,  0.7161331800000000 ]
     mass: 30.973762
   - symbol: P  # 8
     coordinates: [  0.9705920600000000,  0.4281036800000000,  0.7838668200000000 ]
     mass: 30.973762
   - symbol: P  # 9
     coordinates: [  0.4327593300000000,  0.1800054400000000,  0.3022874300000000 ]
     mass: 30.973762
   - symbol: P  # 10
     coordinates: [  0.5672406700000000,  0.6800054400000000,  0.1977125700000000 ]
     mass: 30.973762
   - symbol: P  # 11
     coordinates: [  0.5672406700000000,  0.8199945600000000,  0.6977125700000000 ]
     mass: 30.973762
   - symbol: P  # 12
     coordinates: [  0.4327593300000000,  0.3199945600000000,  0.8022874300000000 ]
     mass: 30.973762
   - symbol: P  # 13
     coordinates: [  0.5259567100000000,  0.9424740300000000,  0.2118365800000000 ]
     mass: 30.973762
   - symbol: P  # 14
     coordinates: [  0.5259567100000000,  0.5575259700000000,  0.7118365800000001 ]
     mass: 30.973762
   - symbol: P  # 15
     coordinates: [  0.4740432900000000,  0.0575259700000000,  0.7881634199999999 ]
     mass: 30.973762
   - symbol: P  # 16
     coordinates: [  0.4740432900000000,  0.4424740300000000,  0.2881634200000000 ]
     mass: 30.973762
   - symbol: Sn # 17
     coordinates: [  0.1462515000000000,  0.3790280300000000,  0.5876313600000000 ]
     mass: 118.710000
   - symbol: Sn # 18
     coordinates: [  0.8537485000000000,  0.8790280300000000,  0.9123686400000000 ]
     mass: 118.710000
   - symbol: Sn # 19
     coordinates: [  0.8537485000000000,  0.6209719700000000,  0.4123686400000000 ]
     mass: 118.710000
   - symbol: Sn # 20
     coordinates: [  0.1462515000000000,  0.1209719700000000,  0.0876313600000000 ]
     mass: 118.710000
   - symbol: Sn # 21
     coordinates: [  0.7276745700000000,  0.9944584000000000,  0.0548856700000000 ]
     mass: 118.710000
   - symbol: Sn # 22
     coordinates: [  0.7276745700000000,  0.5055416000000000,  0.5548856700000000 ]
     mass: 118.710000
   - symbol: Sn # 23
     coordinates: [  0.2723254300000000,  0.0055416000000000,  0.9451143300000000 ]
     mass: 118.710000
   - symbol: Sn # 24
     coordinates: [  0.2723254300000000,  0.4944584000000000,  0.4451143300000000 ]
     mass: 118.710000
   - symbol: Ba # 25
     coordinates: [  0.2039909900000000,  0.3118199800000000,  0.0694207000000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.7960090100000000,  0.8118199800000000,  0.4305793000000000 ]
     mass: 137.327000
   - symbol: Ba # 27
     coordinates: [  0.7960090100000000,  0.6881800200000000,  0.9305793000000000 ]
     mass: 137.327000
   - symbol: Ba # 28
     coordinates: [  0.2039909900000000,  0.1881800200000000,  0.5694207000000000 ]
     mass: 137.327000
   - symbol: Ba # 29
     coordinates: [  0.2667429000000000,  0.9381788700000000,  0.4524968200000000 ]
     mass: 137.327000
   - symbol: Ba # 30
     coordinates: [  0.7332571000000000,  0.4381788700000000,  0.0475031800000000 ]
     mass: 137.327000
   - symbol: Ba # 31
     coordinates: [  0.7332571000000000,  0.0618211300000000,  0.5475031800000000 ]
     mass: 137.327000
   - symbol: Ba # 32
     coordinates: [  0.2667429000000000,  0.5618211300000000,  0.9524968200000000 ]
     mass: 137.327000
   - symbol: Ba # 33
     coordinates: [  0.3171659800000000,  0.6948077600000000,  0.4479485800000000 ]
     mass: 137.327000
   - symbol: Ba # 34
     coordinates: [  0.6828340200000000,  0.1948077600000000,  0.0520514200000000 ]
     mass: 137.327000
   - symbol: Ba # 35
     coordinates: [  0.6828340200000000,  0.3051922400000000,  0.5520514200000000 ]
     mass: 137.327000
   - symbol: Ba # 36
     coordinates: [  0.3171659800000000,  0.8051922400000000,  0.9479485800000000 ]
     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
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36

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