Materials id 10409 / Ba4Nd2Cd3Se10 / Cmc2_1 (36)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10409-20180417.tar.lzma <./mp-10409-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10409/ <https://www.materialsproject.org/materials/mp-10409/>`_

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

.. image:: mp-10409-band.png

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

.. image:: mp-10409-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10409-tprops.png

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

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

::

   lattice:
   - [     4.3368064700000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    18.6995119299999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    27.4235108300000014 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.0000000000000000,  0.0815351100000000,  0.3251669700000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.5000000000000000,  0.4184648900000000,  0.8251669700000001 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.0000000000000000,  0.0957295700000000,  0.1810295900000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.5000000000000000,  0.4042704300000000,  0.6810295900000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.0000000000000000,  0.1563064900000000,  0.4906365400000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.5000000000000000,  0.3436935100000000,  0.9906365400000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.0000000000000000,  0.1594041800000000,  0.0174451100000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.5000000000000000,  0.3405958200000000,  0.5174451100000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.0000000000000000,  0.2589192100000000,  0.7724695100000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.5000000000000000,  0.2410807900000000,  0.2724695100000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.0000000000000000,  0.2898068700000000,  0.3756195800000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.5000000000000000,  0.2101931300000000,  0.8756195800000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.0000000000000000,  0.2937238500000000,  0.1322502100000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.5000000000000000,  0.2062761500000000,  0.6322502100000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.0000000000000000,  0.4298479600000000,  0.2476445100000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.5000000000000000,  0.0701520400000000,  0.7476445100000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.0000000000000000,  0.4854160900000000,  0.4281207800000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.5000000000000000,  0.0145839100000000,  0.9281207800000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.5000000000000000,  0.0074106100000000,  0.5743466400000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.0000000000000000,  0.4925893900000000,  0.0743466400000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.5000000000000000,  0.5815351100000000,  0.3251669700000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.0000000000000000,  0.9184648900000000,  0.8251669700000001 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.5000000000000000,  0.5957295700000000,  0.1810295900000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.0000000000000000,  0.9042704300000000,  0.6810295900000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.5000000000000000,  0.6563064900000000,  0.4906365400000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.0000000000000000,  0.8436935100000000,  0.9906365400000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.5000000000000000,  0.6594041800000000,  0.0174451100000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.0000000000000000,  0.8405958200000000,  0.5174451100000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.5000000000000000,  0.7589192100000000,  0.7724695100000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.0000000000000000,  0.7410807900000000,  0.2724695100000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.5000000000000000,  0.7898068700000000,  0.3756195800000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.0000000000000000,  0.7101931300000000,  0.8756195800000000 ]
     mass: 78.960000
   - symbol: Se # 33
     coordinates: [  0.5000000000000000,  0.7937238500000000,  0.1322502100000000 ]
     mass: 78.960000
   - symbol: Se # 34
     coordinates: [  0.0000000000000000,  0.7062761500000000,  0.6322502100000000 ]
     mass: 78.960000
   - symbol: Se # 35
     coordinates: [  0.5000000000000000,  0.9298479600000000,  0.2476445100000000 ]
     mass: 78.960000
   - symbol: Se # 36
     coordinates: [  0.0000000000000000,  0.5701520400000000,  0.7476445100000000 ]
     mass: 78.960000
   - symbol: Se # 37
     coordinates: [  0.5000000000000000,  0.9854160900000000,  0.4281207800000000 ]
     mass: 78.960000
   - symbol: Se # 38
     coordinates: [  0.0000000000000000,  0.5145839100000000,  0.9281207800000000 ]
     mass: 78.960000
   - symbol: Se # 39
     coordinates: [  0.0000000000000000,  0.5074106100000000,  0.5743466400000000 ]
     mass: 78.960000
   - symbol: Se # 40
     coordinates: [  0.5000000000000000,  0.9925893900000000,  0.0743466400000000 ]
     mass: 78.960000
   - symbol: Cd # 41
     coordinates: [  0.0000000000000000,  0.2854061400000000,  0.2319525500000000 ]
     mass: 112.411000
   - symbol: Cd # 42
     coordinates: [  0.5000000000000000,  0.2145938600000000,  0.7319525500000000 ]
     mass: 112.411000
   - symbol: Cd # 43
     coordinates: [  0.0000000000000000,  0.3442566700000000,  0.4603882500000000 ]
     mass: 112.411000
   - symbol: Cd # 44
     coordinates: [  0.5000000000000000,  0.1557433300000000,  0.9603882500000001 ]
     mass: 112.411000
   - symbol: Cd # 45
     coordinates: [  0.0000000000000000,  0.3528691900000000,  0.0454841000000000 ]
     mass: 112.411000
   - symbol: Cd # 46
     coordinates: [  0.5000000000000000,  0.1471308100000000,  0.5454841000000000 ]
     mass: 112.411000
   - symbol: Cd # 47
     coordinates: [  0.5000000000000000,  0.7854061400000000,  0.2319525500000000 ]
     mass: 112.411000
   - symbol: Cd # 48
     coordinates: [  0.0000000000000000,  0.7145938600000000,  0.7319525500000000 ]
     mass: 112.411000
   - symbol: Cd # 49
     coordinates: [  0.5000000000000000,  0.8442566700000000,  0.4603882500000000 ]
     mass: 112.411000
   - symbol: Cd # 50
     coordinates: [  0.0000000000000000,  0.6557433300000000,  0.9603882500000001 ]
     mass: 112.411000
   - symbol: Cd # 51
     coordinates: [  0.5000000000000000,  0.8528691900000001,  0.0454841000000000 ]
     mass: 112.411000
   - symbol: Cd # 52
     coordinates: [  0.0000000000000000,  0.6471308099999999,  0.5454841000000000 ]
     mass: 112.411000
   - symbol: Ba # 53
     coordinates: [  0.5000000000000000,  0.4069118500000000,  0.3387449200000000 ]
     mass: 137.327000
   - symbol: Ba # 54
     coordinates: [  0.0000000000000000,  0.0930881500000000,  0.8387449200000000 ]
     mass: 137.327000
   - symbol: Ba # 55
     coordinates: [  0.5000000000000000,  0.4255935500000000,  0.1579164400000000 ]
     mass: 137.327000
   - symbol: Ba # 56
     coordinates: [  0.0000000000000000,  0.0744064500000000,  0.6579164400000000 ]
     mass: 137.327000
   - symbol: Ba # 57
     coordinates: [  0.0000000000000000,  0.3326350900000000,  0.6079691699999999 ]
     mass: 137.327000
   - symbol: Ba # 58
     coordinates: [  0.5000000000000000,  0.1673649100000000,  0.1079691700000000 ]
     mass: 137.327000
   - symbol: Ba # 59
     coordinates: [  0.0000000000000000,  0.3339533500000000,  0.8937990800000000 ]
     mass: 137.327000
   - symbol: Ba # 60
     coordinates: [  0.5000000000000000,  0.1660466500000000,  0.3937990800000000 ]
     mass: 137.327000
   - symbol: Ba # 61
     coordinates: [  0.0000000000000000,  0.9069118500000000,  0.3387449200000000 ]
     mass: 137.327000
   - symbol: Ba # 62
     coordinates: [  0.5000000000000000,  0.5930881500000000,  0.8387449200000000 ]
     mass: 137.327000
   - symbol: Ba # 63
     coordinates: [  0.0000000000000000,  0.9255935500000000,  0.1579164400000000 ]
     mass: 137.327000
   - symbol: Ba # 64
     coordinates: [  0.5000000000000000,  0.5744064500000000,  0.6579164400000000 ]
     mass: 137.327000
   - symbol: Ba # 65
     coordinates: [  0.5000000000000000,  0.8326350900000000,  0.6079691699999999 ]
     mass: 137.327000
   - symbol: Ba # 66
     coordinates: [  0.0000000000000000,  0.6673649100000000,  0.1079691700000000 ]
     mass: 137.327000
   - symbol: Ba # 67
     coordinates: [  0.5000000000000000,  0.8339533500000000,  0.8937990800000000 ]
     mass: 137.327000
   - symbol: Ba # 68
     coordinates: [  0.0000000000000000,  0.6660466500000000,  0.3937990800000000 ]
     mass: 137.327000
   - symbol: Nd # 69
     coordinates: [  0.5000000000000000,  0.4965456000000000,  0.4992545000000000 ]
     mass: 144.242000
   - symbol: Nd # 70
     coordinates: [  0.0000000000000000,  0.0034544000000000,  0.9992545000000000 ]
     mass: 144.242000
   - symbol: Nd # 71
     coordinates: [  0.0000000000000000,  0.4145912600000000,  0.7538915600000000 ]
     mass: 144.242000
   - symbol: Nd # 72
     coordinates: [  0.5000000000000000,  0.0854087400000000,  0.2538915600000000 ]
     mass: 144.242000
   - symbol: Nd # 73
     coordinates: [  0.0000000000000000,  0.9965456000000000,  0.4992545000000000 ]
     mass: 144.242000
   - symbol: Nd # 74
     coordinates: [  0.5000000000000000,  0.5034544000000000,  0.9992545000000000 ]
     mass: 144.242000
   - symbol: Nd # 75
     coordinates: [  0.5000000000000000,  0.9145912600000000,  0.7538915600000000 ]
     mass: 144.242000
   - symbol: Nd # 76
     coordinates: [  0.0000000000000000,  0.5854087400000000,  0.2538915600000000 ]
     mass: 144.242000
   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
   - 73
   - 74
   - 75
   - 76

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