Materials id 17964 / Na2Ge2Se5 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17964-20180417.tar.lzma <./mp-17964-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17964/ <https://www.materialsproject.org/materials/mp-17964/>`_

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

.. image:: mp-17964-band.png

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

.. image:: mp-17964-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17964-tprops.png

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

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

::

   lattice:
   - [    13.9305284399999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.1194395300000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.0741038599999992 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.0676095900000000,  0.9931079700000000,  0.5014668700000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.9323904100000000,  0.0068920300000000,  0.0014668700000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.5676095900000000,  0.5068920300000000,  0.5014668700000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.4323904100000000,  0.4931079700000000,  0.0014668700000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.4651097600000000,  0.0003976800000000,  0.2494781800000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.5348902400000000,  0.9996023200000000,  0.7494781800000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.9651097600000000,  0.4996023200000000,  0.2494781800000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.0348902400000000,  0.5003976800000000,  0.7494781800000000 ]
     mass: 22.989769
   - symbol: Ge # 9
     coordinates: [  0.2087557300000000,  0.5327464500000000,  0.3911306100000000 ]
     mass: 72.640000
   - symbol: Ge # 10
     coordinates: [  0.7912442700000000,  0.4672535500000000,  0.8911306100000000 ]
     mass: 72.640000
   - symbol: Ge # 11
     coordinates: [  0.7087557300000000,  0.9672535500000000,  0.3911306100000000 ]
     mass: 72.640000
   - symbol: Ge # 12
     coordinates: [  0.2912442700000000,  0.0327464500000000,  0.8911306100000000 ]
     mass: 72.640000
   - symbol: Ge # 13
     coordinates: [  0.1546998600000000,  0.0411265600000000,  0.1996682000000000 ]
     mass: 72.640000
   - symbol: Ge # 14
     coordinates: [  0.8453001400000000,  0.9588734400000000,  0.6996682000000000 ]
     mass: 72.640000
   - symbol: Ge # 15
     coordinates: [  0.6546998600000000,  0.4588734400000000,  0.1996682000000000 ]
     mass: 72.640000
   - symbol: Ge # 16
     coordinates: [  0.3453001400000000,  0.5411265600000000,  0.6996682000000000 ]
     mass: 72.640000
   - symbol: Se # 17
     coordinates: [  0.3422588700000000,  0.3886071500000000,  0.5010171700000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.6577411300000000,  0.6113928500000000,  0.0010171700000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.8422588700000000,  0.1113928500000000,  0.5010171700000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.1577411300000000,  0.8886071500000000,  0.0010171700000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.2861763700000000,  0.9072179000000000,  0.6853477400000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.7138236300000000,  0.0927821000000000,  0.1853477400000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.7861763700000000,  0.5927821000000000,  0.6853477400000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.2138236300000000,  0.4072179000000000,  0.1853477400000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.2392713300000000,  0.4034411200000000,  0.8540648500000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.7607286700000000,  0.5965588800000000,  0.3540648500000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.7392713300000000,  0.0965588800000000,  0.8540648500000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.2607286700000000,  0.9034411200000000,  0.3540648500000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.5041007600000000,  0.4984056400000000,  0.7508237600000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.4958992400000000,  0.5015943600000000,  0.2508237600000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.0041007600000000,  0.0015943600000000,  0.7508237600000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.9958992400000000,  0.9984056400000000,  0.2508237600000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.0628129000000000,  0.4947233900000000,  0.4842026500000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.9371871000000001,  0.5052766100000000,  0.9842026500000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.5628128999999999,  0.0052766100000000,  0.4842026500000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.4371871000000000,  0.9947233900000000,  0.9842026500000000 ]
     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

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