Materials id 9764 / Rb2NbAgSe4 / Fddd (70)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Fddd (70) / F 2 2 -1d
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-9764-20180417.tar.lzma <./mp-9764-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9764/ <https://www.materialsproject.org/materials/mp-9764/>`_

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

.. image:: mp-9764-band.png

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

.. image:: mp-9764-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9764-tprops.png

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

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

::

   lattice:
   - [     6.0084433300000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.8612497999999995,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    24.1269129100000015 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.0255882400000000,  0.1463756400000000,  0.8086624700000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.7244117600000000,  0.3963756400000000,  0.5586624700000000 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.2755882400000000,  0.3963756400000000,  0.4413375300000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.2755882400000000,  0.6036243600000000,  0.5586624700000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.0255882400000000,  0.3536243600000000,  0.6913375300000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.4744117600000000,  0.1463756400000000,  0.6913375300000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.4744117600000000,  0.3536243600000000,  0.8086624700000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.7244117600000000,  0.6036243600000000,  0.4413375300000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.0255882400000000,  0.6463756400000000,  0.3086624700000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.7244117600000000,  0.8963756400000000,  0.0586624700000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.2755882400000000,  0.8963756400000000,  0.9413375300000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.2755882400000000,  0.1036243600000000,  0.0586624700000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.0255882400000000,  0.8536243600000000,  0.1913375300000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.4744117600000000,  0.6463756400000000,  0.1913375300000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.4744117600000000,  0.8536243600000000,  0.3086624700000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.7244117600000000,  0.1036243600000000,  0.9413375300000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.5255882400000000,  0.1463756400000000,  0.3086624700000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.2244117600000000,  0.3963756400000000,  0.0586624700000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.7755882400000000,  0.3963756400000000,  0.9413375300000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.7755882400000000,  0.6036243600000000,  0.0586624700000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.5255882400000000,  0.3536243600000000,  0.1913375300000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.9744117600000000,  0.1463756400000000,  0.1913375300000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.9744117600000000,  0.3536243600000000,  0.3086624700000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.2244117600000000,  0.6036243600000000,  0.9413375300000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.5255882400000000,  0.6463756400000000,  0.8086624700000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.2244117600000000,  0.8963756400000000,  0.5586624700000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.7755882400000000,  0.8963756400000000,  0.4413375300000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.7755882400000000,  0.1036243600000000,  0.5586624700000000 ]
     mass: 78.960000
   - symbol: Se # 29
     coordinates: [  0.5255882400000000,  0.8536243600000000,  0.6913375300000000 ]
     mass: 78.960000
   - symbol: Se # 30
     coordinates: [  0.9744117600000000,  0.6463756400000000,  0.6913375300000000 ]
     mass: 78.960000
   - symbol: Se # 31
     coordinates: [  0.9744117600000000,  0.8536243600000000,  0.8086624700000000 ]
     mass: 78.960000
   - symbol: Se # 32
     coordinates: [  0.2244117600000000,  0.1036243600000000,  0.4413375300000000 ]
     mass: 78.960000
   - symbol: Rb # 33
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6812319400000000 ]
     mass: 85.467800
   - symbol: Rb # 34
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5687680600000000 ]
     mass: 85.467800
   - symbol: Rb # 35
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8187680600000000 ]
     mass: 85.467800
   - symbol: Rb # 36
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4312319400000000 ]
     mass: 85.467800
   - symbol: Rb # 37
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1812319400000000 ]
     mass: 85.467800
   - symbol: Rb # 38
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0687680600000000 ]
     mass: 85.467800
   - symbol: Rb # 39
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3187680600000000 ]
     mass: 85.467800
   - symbol: Rb # 40
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9312319400000000 ]
     mass: 85.467800
   - symbol: Rb # 41
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1812319400000000 ]
     mass: 85.467800
   - symbol: Rb # 42
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0687680600000000 ]
     mass: 85.467800
   - symbol: Rb # 43
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3187680600000000 ]
     mass: 85.467800
   - symbol: Rb # 44
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9312319400000000 ]
     mass: 85.467800
   - symbol: Rb # 45
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6812319400000000 ]
     mass: 85.467800
   - symbol: Rb # 46
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5687680600000000 ]
     mass: 85.467800
   - symbol: Rb # 47
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8187680600000000 ]
     mass: 85.467800
   - symbol: Rb # 48
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4312319400000000 ]
     mass: 85.467800
   - symbol: Nb # 49
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 50
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 51
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 52
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 53
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 54
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 55
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 56
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 92.906380
   - symbol: Ag # 57
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 107.868200
   - symbol: Ag # 58
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 107.868200
   - symbol: Ag # 59
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 107.868200
   - symbol: Ag # 60
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 107.868200
   - symbol: Ag # 61
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 107.868200
   - symbol: Ag # 62
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 107.868200
   - symbol: Ag # 63
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 107.868200
   - symbol: Ag # 64
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 107.868200
   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

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