Materials id 18619 / Na2Ge2Se5 / Cmcm (63)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-18619-20180417.tar.lzma <./mp-18619-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18619/ <https://www.materialsproject.org/materials/mp-18619/>`_

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

.. image:: mp-18619-band.png

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

.. image:: mp-18619-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18619-tprops.png

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

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

::

   lattice:
   - [    13.3976158499999993,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.3610180700000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.9458252199999997 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.1786533700000000,  0.2428323800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.8213466300000000,  0.7571676200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.8213466300000000,  0.2428323800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.1786533700000000,  0.7571676200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.6432757099999999,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.3567242900000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.3567242900000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.6432757099999999,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.6786533700000000,  0.7428323800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.3213466300000000,  0.2571676200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.3213466300000000,  0.7428323800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.6786533700000000,  0.2571676200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 13
     coordinates: [  0.1432757100000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.8567242900000001,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.8567242900000001,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.1432757100000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Ge # 17
     coordinates: [  0.1385008500000000,  0.5403320800000000,  0.7500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 18
     coordinates: [  0.8614991500000000,  0.4596679200000000,  0.2500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 19
     coordinates: [  0.8614991500000000,  0.5403320800000000,  0.7500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 20
     coordinates: [  0.1385008500000000,  0.4596679200000000,  0.2500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 21
     coordinates: [  0.0000000000000000,  0.7414749100000000,  0.9232021400000000 ]
     mass: 72.640000
   - symbol: Ge # 22
     coordinates: [  0.0000000000000000,  0.2585250900000000,  0.4232021400000000 ]
     mass: 72.640000
   - symbol: Ge # 23
     coordinates: [  0.0000000000000000,  0.7414749100000000,  0.5767978600000000 ]
     mass: 72.640000
   - symbol: Ge # 24
     coordinates: [  0.0000000000000000,  0.2585250900000000,  0.0767978600000000 ]
     mass: 72.640000
   - symbol: Ge # 25
     coordinates: [  0.6385008500000000,  0.0403320800000000,  0.7500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 26
     coordinates: [  0.3614991500000000,  0.9596679200000000,  0.2500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 27
     coordinates: [  0.3614991500000000,  0.0403320800000000,  0.7500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 28
     coordinates: [  0.6385008500000000,  0.9596679200000000,  0.2500000000000000 ]
     mass: 72.640000
   - symbol: Ge # 29
     coordinates: [  0.5000000000000000,  0.2414749100000000,  0.9232021400000000 ]
     mass: 72.640000
   - symbol: Ge # 30
     coordinates: [  0.5000000000000000,  0.7585250900000000,  0.4232021400000000 ]
     mass: 72.640000
   - symbol: Ge # 31
     coordinates: [  0.5000000000000000,  0.2414749100000000,  0.5767978600000000 ]
     mass: 72.640000
   - symbol: Ge # 32
     coordinates: [  0.5000000000000000,  0.7585250900000000,  0.0767978600000000 ]
     mass: 72.640000
   - symbol: Se # 33
     coordinates: [  0.2832992100000000,  0.5518195299999999,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.7167007900000000,  0.4481804700000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.7167007900000000,  0.5518195299999999,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.2832992100000000,  0.4481804700000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.0000000000000000,  0.8437612200000000,  0.0918668600000000 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.0000000000000000,  0.1562387800000000,  0.5918668600000000 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.0000000000000000,  0.8437612200000000,  0.4081331400000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.0000000000000000,  0.1562387800000000,  0.9081331400000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.0000000000000000,  0.8474258700000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.0000000000000000,  0.1525741300000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 43
     coordinates: [  0.8519319200000000,  0.3572630900000000,  0.0711250000000000 ]
     mass: 78.960000
   - symbol: Se # 44
     coordinates: [  0.1480680800000000,  0.6427369100000000,  0.5711250000000000 ]
     mass: 78.960000
   - symbol: Se # 45
     coordinates: [  0.1480680800000000,  0.3572630900000000,  0.4288750000000000 ]
     mass: 78.960000
   - symbol: Se # 46
     coordinates: [  0.8519319200000000,  0.6427369100000000,  0.9288750000000000 ]
     mass: 78.960000
   - symbol: Se # 47
     coordinates: [  0.1480680800000000,  0.6427369100000000,  0.9288750000000000 ]
     mass: 78.960000
   - symbol: Se # 48
     coordinates: [  0.8519319200000000,  0.3572630900000000,  0.4288750000000000 ]
     mass: 78.960000
   - symbol: Se # 49
     coordinates: [  0.8519319200000000,  0.6427369100000000,  0.5711250000000000 ]
     mass: 78.960000
   - symbol: Se # 50
     coordinates: [  0.1480680800000000,  0.3572630900000000,  0.0711250000000000 ]
     mass: 78.960000
   - symbol: Se # 51
     coordinates: [  0.0000000000000000,  0.4305413000000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 52
     coordinates: [  0.0000000000000000,  0.5694587000000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 53
     coordinates: [  0.7832992100000000,  0.0518195300000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 54
     coordinates: [  0.2167007900000000,  0.9481804700000001,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 55
     coordinates: [  0.2167007900000000,  0.0518195300000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 56
     coordinates: [  0.7832992100000000,  0.9481804700000001,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 57
     coordinates: [  0.5000000000000000,  0.3437612200000000,  0.0918668600000000 ]
     mass: 78.960000
   - symbol: Se # 58
     coordinates: [  0.5000000000000000,  0.6562387800000000,  0.5918668600000000 ]
     mass: 78.960000
   - symbol: Se # 59
     coordinates: [  0.5000000000000000,  0.3437612200000000,  0.4081331400000000 ]
     mass: 78.960000
   - symbol: Se # 60
     coordinates: [  0.5000000000000000,  0.6562387800000000,  0.9081331400000000 ]
     mass: 78.960000
   - symbol: Se # 61
     coordinates: [  0.5000000000000000,  0.3474258700000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 62
     coordinates: [  0.5000000000000000,  0.6525741300000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 63
     coordinates: [  0.3519319200000000,  0.8572630900000000,  0.0711250000000000 ]
     mass: 78.960000
   - symbol: Se # 64
     coordinates: [  0.6480680800000000,  0.1427369100000000,  0.5711250000000000 ]
     mass: 78.960000
   - symbol: Se # 65
     coordinates: [  0.6480680800000000,  0.8572630900000000,  0.4288750000000000 ]
     mass: 78.960000
   - symbol: Se # 66
     coordinates: [  0.3519319200000000,  0.1427369100000000,  0.9288750000000000 ]
     mass: 78.960000
   - symbol: Se # 67
     coordinates: [  0.6480680800000000,  0.1427369100000000,  0.9288750000000000 ]
     mass: 78.960000
   - symbol: Se # 68
     coordinates: [  0.3519319200000000,  0.8572630900000000,  0.4288750000000000 ]
     mass: 78.960000
   - symbol: Se # 69
     coordinates: [  0.3519319200000000,  0.1427369100000000,  0.5711250000000000 ]
     mass: 78.960000
   - symbol: Se # 70
     coordinates: [  0.6480680800000000,  0.8572630900000000,  0.0711250000000000 ]
     mass: 78.960000
   - symbol: Se # 71
     coordinates: [  0.5000000000000000,  0.9305413000000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 72
     coordinates: [  0.5000000000000000,  0.0694587000000000,  0.2500000000000000 ]
     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
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66
   - 67
   - 68
   - 69
   - 70
   - 71
   - 72

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