Materials id 16961 / Na6Si2Se7 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16961-20180417.tar.lzma <./mp-16961-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16961/ <https://www.materialsproject.org/materials/mp-16961/>`_

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

.. image:: mp-16961-band.png

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

.. image:: mp-16961-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16961-tprops.png

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

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

::

   lattice:
   - [     9.2877892000000006,     0.0000000000000000,     0.0157083600000000 ] # a
   - [     0.0000000000000000,    10.7799243100000002,     0.0000000000000000 ] # b
   - [    -3.9421127500000002,     0.0000000000000000,    15.1984598399999999 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.5000000000000000,  0.9163018600000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.5000000000000000,  0.0836981400000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.6223512200000000,  0.3545379700000000,  0.5745167500000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.3776487800000000,  0.3545379700000000,  0.9254832500000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.3776487800000000,  0.6454620300000000,  0.4254832500000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.6223512200000000,  0.6454620300000000,  0.0745167500000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.7273487100000000,  0.2196727400000000,  0.8587982700000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.2726512900000000,  0.2196727400000000,  0.6412017300000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.2726512900000000,  0.7803272600000000,  0.1412017300000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.7273487100000000,  0.7803272600000000,  0.3587982700000000 ]
     mass: 22.989769
   - symbol: Na # 13
     coordinates: [  0.0000000000000000,  0.4163018600000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.0000000000000000,  0.5836981400000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 17
     coordinates: [  0.1223512200000000,  0.8545379700000000,  0.5745167500000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.8776487800000000,  0.8545379700000000,  0.9254832500000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.8776487800000000,  0.1454620300000000,  0.4254832500000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.1223512200000000,  0.1454620300000000,  0.0745167500000000 ]
     mass: 22.989769
   - symbol: Na # 21
     coordinates: [  0.2273487100000000,  0.7196727400000000,  0.8587982700000000 ]
     mass: 22.989769
   - symbol: Na # 22
     coordinates: [  0.7726512900000000,  0.7196727400000000,  0.6412017300000000 ]
     mass: 22.989769
   - symbol: Na # 23
     coordinates: [  0.7726512900000000,  0.2803272600000000,  0.1412017300000000 ]
     mass: 22.989769
   - symbol: Na # 24
     coordinates: [  0.2273487100000000,  0.2803272600000000,  0.3587982700000000 ]
     mass: 22.989769
   - symbol: Si # 25
     coordinates: [  0.8431888400000001,  0.0799668800000000,  0.6395832700000000 ]
     mass: 28.085500
   - symbol: Si # 26
     coordinates: [  0.1568111600000000,  0.0799668800000000,  0.8604167300000000 ]
     mass: 28.085500
   - symbol: Si # 27
     coordinates: [  0.8431888400000001,  0.9200331200000000,  0.1395832700000000 ]
     mass: 28.085500
   - symbol: Si # 28
     coordinates: [  0.1568111600000000,  0.9200331200000000,  0.3604167300000000 ]
     mass: 28.085500
   - symbol: Si # 29
     coordinates: [  0.3431888400000000,  0.5799668800000000,  0.6395832700000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.6568111599999999,  0.5799668800000000,  0.8604167300000000 ]
     mass: 28.085500
   - symbol: Si # 31
     coordinates: [  0.3431888400000000,  0.4200331200000000,  0.1395832700000000 ]
     mass: 28.085500
   - symbol: Si # 32
     coordinates: [  0.6568111599999999,  0.4200331200000000,  0.3604167300000000 ]
     mass: 28.085500
   - symbol: Se # 33
     coordinates: [  0.5000000000000000,  0.4627115000000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.5000000000000000,  0.5372884999999999,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.4481427400000000,  0.7552598500000000,  0.6043161500000001 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.5518572600000000,  0.7552598500000000,  0.8956838499999999 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.5518572600000000,  0.2447401500000000,  0.3956838500000000 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.4481427400000000,  0.2447401500000000,  0.1043161500000000 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.8063260500000000,  0.9337950000000000,  0.5311761200000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.1936739500000000,  0.9337950000000000,  0.9688238800000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.1936739500000000,  0.0662050000000000,  0.4688238800000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.8063260500000000,  0.0662050000000000,  0.0311761200000000 ]
     mass: 78.960000
   - symbol: Se # 43
     coordinates: [  0.6291860000000000,  0.1242712600000000,  0.6788842500000000 ]
     mass: 78.960000
   - symbol: Se # 44
     coordinates: [  0.3708140000000000,  0.1242712600000000,  0.8211157500000000 ]
     mass: 78.960000
   - symbol: Se # 45
     coordinates: [  0.3708140000000000,  0.8757287400000000,  0.3211157500000000 ]
     mass: 78.960000
   - symbol: Se # 46
     coordinates: [  0.6291860000000000,  0.8757287400000000,  0.1788842500000000 ]
     mass: 78.960000
   - symbol: Se # 47
     coordinates: [  0.0000000000000000,  0.9627115000000001,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 48
     coordinates: [  0.0000000000000000,  0.0372885000000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 49
     coordinates: [  0.9481427400000000,  0.2552598500000000,  0.6043161500000001 ]
     mass: 78.960000
   - symbol: Se # 50
     coordinates: [  0.0518572600000000,  0.2552598500000000,  0.8956838499999999 ]
     mass: 78.960000
   - symbol: Se # 51
     coordinates: [  0.0518572600000000,  0.7447401500000000,  0.3956838500000000 ]
     mass: 78.960000
   - symbol: Se # 52
     coordinates: [  0.9481427400000000,  0.7447401500000000,  0.1043161500000000 ]
     mass: 78.960000
   - symbol: Se # 53
     coordinates: [  0.3063260500000000,  0.4337950000000000,  0.5311761200000000 ]
     mass: 78.960000
   - symbol: Se # 54
     coordinates: [  0.6936739500000000,  0.4337950000000000,  0.9688238800000000 ]
     mass: 78.960000
   - symbol: Se # 55
     coordinates: [  0.6936739500000000,  0.5662050000000000,  0.4688238800000000 ]
     mass: 78.960000
   - symbol: Se # 56
     coordinates: [  0.3063260500000000,  0.5662050000000000,  0.0311761200000000 ]
     mass: 78.960000
   - symbol: Se # 57
     coordinates: [  0.1291860000000000,  0.6242712600000000,  0.6788842500000000 ]
     mass: 78.960000
   - symbol: Se # 58
     coordinates: [  0.8708140000000000,  0.6242712600000000,  0.8211157500000000 ]
     mass: 78.960000
   - symbol: Se # 59
     coordinates: [  0.8708140000000000,  0.3757287400000000,  0.3211157500000000 ]
     mass: 78.960000
   - symbol: Se # 60
     coordinates: [  0.1291860000000000,  0.3757287400000000,  0.1788842500000000 ]
     mass: 78.960000
   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
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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