Materials id 12364 / BaCu2SnSe4 / Ama2 (40)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Ama2 (40) / A 2 -2a
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-12364-20180417.tar.lzma <./mp-12364-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12364/ <https://www.materialsproject.org/materials/mp-12364/>`_

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

.. image:: mp-12364-band.png

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

.. image:: mp-12364-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12364-tprops.png

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

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

::

   lattice:
   - [    11.0150843700000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    11.1721512300000008,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.6997450499999998 ] # c
   points:
   - symbol: Cu # 1
     coordinates: [  0.6294047600000000,  0.2217203300000000,  0.2312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 2
     coordinates: [  0.8705952400000000,  0.2217203300000000,  0.2312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 3
     coordinates: [  0.1294047600000000,  0.7782796700000000,  0.2312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 4
     coordinates: [  0.3705952400000000,  0.7782796700000000,  0.2312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 5
     coordinates: [  0.6294047600000000,  0.7217203300000000,  0.7312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 6
     coordinates: [  0.8705952400000000,  0.7217203300000000,  0.7312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 7
     coordinates: [  0.1294047600000000,  0.2782796700000000,  0.7312987200000000 ]
     mass: 63.546000
   - symbol: Cu # 8
     coordinates: [  0.3705952400000000,  0.2782796700000000,  0.7312987200000000 ]
     mass: 63.546000
   - symbol: Se # 9
     coordinates: [  0.2500000000000000,  0.9366903500000000,  0.3812157100000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.7500000000000000,  0.8910276300000000,  0.8524944500000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.7500000000000000,  0.0633096500000000,  0.3812157100000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.2500000000000000,  0.1089723700000000,  0.8524944500000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.4317493200000000,  0.2577657400000000,  0.3886305400000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.5682506800000000,  0.7422342600000000,  0.3886305400000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.0682506800000000,  0.2577657400000000,  0.3886305400000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.9317493200000000,  0.7422342600000000,  0.3886305400000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.2500000000000000,  0.4366903500000000,  0.8812157100000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.7500000000000000,  0.3910276300000000,  0.3524944500000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.7500000000000000,  0.5633096500000000,  0.8812157100000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.2500000000000000,  0.6089723700000000,  0.3524944500000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.4317493200000000,  0.7577657400000000,  0.8886305400000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.5682506800000000,  0.2422342600000000,  0.8886305400000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.0682506800000000,  0.7577657400000000,  0.8886305400000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.9317493200000000,  0.2422342600000000,  0.8886305400000000 ]
     mass: 78.960000
   - symbol: Sn # 25
     coordinates: [  0.7500000000000000,  0.8502691700000000,  0.2284033000000000 ]
     mass: 118.710000
   - symbol: Sn # 26
     coordinates: [  0.2500000000000000,  0.1497308300000000,  0.2284033000000000 ]
     mass: 118.710000
   - symbol: Sn # 27
     coordinates: [  0.7500000000000000,  0.3502691700000000,  0.7284033000000000 ]
     mass: 118.710000
   - symbol: Sn # 28
     coordinates: [  0.2500000000000000,  0.6497308300000000,  0.7284033000000000 ]
     mass: 118.710000
   - symbol: Ba # 29
     coordinates: [  0.0000000000000000, -0.0000000000000000,  0.6276579900000000 ]
     mass: 137.327000
   - symbol: Ba # 30
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6276579900000000 ]
     mass: 137.327000
   - symbol: Ba # 31
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1276579900000000 ]
     mass: 137.327000
   - symbol: Ba # 32
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1276579900000000 ]
     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

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