Materials id 15514 / NaSe2 / I-42d (122)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: I-42d (122) / I -4 2bw
- Number of formula units (Z): 16
- Phonon raw data: :download:`mp-15514-20180417.tar.lzma <./mp-15514-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15514/ <https://www.materialsproject.org/materials/mp-15514/>`_

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

.. image:: mp-15514-band.png

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

.. image:: mp-15514-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-15514-tprops.png

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

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

::

   lattice:
   - [     9.9888749800000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.9888749800000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.1714175699999991 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.7625401800000000,  0.7500000000000000,  0.6250000000000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.7500000000000000,  0.2625401800000000,  0.8750000000000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.7500000000000000,  0.2374598200000000,  0.3750000000000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.7374598200000000,  0.7500000000000000,  0.1250000000000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3077866500000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6922133499999999 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4422133500000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0577866500000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.2625401800000000,  0.2500000000000000,  0.1250000000000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.2500000000000000,  0.7625401800000000,  0.3750000000000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.2500000000000000,  0.7374598200000000,  0.8750000000000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.2374598200000000,  0.2500000000000000,  0.6250000000000000 ]
     mass: 22.989769
   - symbol: Na # 13
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8077866500000001 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1922133500000000 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9422133499999999 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5577866500000001 ]
     mass: 22.989769
   - symbol: Se # 17
     coordinates: [  0.8641178700000000,  0.6180489000000000,  0.8468459699999999 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.3819511000000000,  0.8641178700000000,  0.1531540300000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.1180489000000000,  0.6358821300000000,  0.6531540300000001 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.1358821300000000,  0.1180489000000000,  0.4031540300000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.8641178700000000,  0.8819511000000000,  0.4031540300000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.6358821300000000,  0.8819511000000000,  0.3468459700000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.8819511000000000,  0.1358821300000000,  0.5968459699999999 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.1180489000000000,  0.8641178700000000,  0.5968459699999999 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.2763958300000000,  0.9830147700000000,  0.7088643800000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.7236041700000000,  0.0169852300000000,  0.7088643800000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.5169852300000000,  0.7236041700000000,  0.4588643800000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.9830147700000000,  0.7236041700000000,  0.2911356200000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.0169852300000000,  0.2763958300000000,  0.2911356200000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.7763958300000000,  0.0169852300000000,  0.0411356200000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.7236041700000000,  0.4830147700000000,  0.5411356200000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.9830147700000000,  0.7763958300000000,  0.9588643800000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.3641178700000000,  0.1180489000000000,  0.3468459700000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.8819511000000000,  0.3641178700000000,  0.6531540300000001 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.6180489000000000,  0.1358821300000000,  0.1531540300000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.6358821300000000,  0.6180489000000000,  0.9031540300000001 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.3641178700000000,  0.3819511000000000,  0.9031540300000001 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.1358821300000000,  0.3819511000000000,  0.8468459699999999 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.3819511000000000,  0.6358821300000000,  0.0968459700000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.6180489000000000,  0.3641178700000000,  0.0968459700000000 ]
     mass: 78.960000
   - symbol: Se # 41
     coordinates: [  0.7763958300000000,  0.4830147700000000,  0.2088643800000000 ]
     mass: 78.960000
   - symbol: Se # 42
     coordinates: [  0.2236041700000000,  0.5169852300000000,  0.2088643800000000 ]
     mass: 78.960000
   - symbol: Se # 43
     coordinates: [  0.0169852300000000,  0.2236041700000000,  0.9588643800000000 ]
     mass: 78.960000
   - symbol: Se # 44
     coordinates: [  0.4830147700000000,  0.2236041700000000,  0.7911356200000000 ]
     mass: 78.960000
   - symbol: Se # 45
     coordinates: [  0.5169852300000000,  0.7763958300000000,  0.7911356200000000 ]
     mass: 78.960000
   - symbol: Se # 46
     coordinates: [  0.2763958300000000,  0.5169852300000000,  0.5411356200000000 ]
     mass: 78.960000
   - symbol: Se # 47
     coordinates: [  0.2236041700000000,  0.9830147700000000,  0.0411356200000000 ]
     mass: 78.960000
   - symbol: Se # 48
     coordinates: [  0.4830147700000000,  0.2763958300000000,  0.4588643800000000 ]
     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

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