Materials id 4591 / SrNb2O6 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-4591-20180417.tar.lzma <./mp-4591-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4591/ <https://www.materialsproject.org/materials/mp-4591/>`_

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

.. image:: mp-4591-band.png

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

.. image:: mp-4591-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4591-tprops.png

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

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

::

   lattice:
   - [     7.6964709999999998,     0.0000000000000000,     0.0048638700000000 ] # a
   - [     0.0000000000000000,     5.5935399900000000,     0.0000000000000000 ] # b
   - [    -0.0524093000000000,     0.0000000000000000,    11.1236092699999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2478445800000000,  0.3517683000000000,  0.8724537300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7521554200000000,  0.8517683000000000,  0.6275462700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7521554200000000,  0.6482317000000000,  0.1275462700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2478445800000000,  0.1482317000000000,  0.3724537300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7482565200000000,  0.5345864800000000,  0.8540036000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.2517434800000000,  0.0345864800000000,  0.6459964000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2517434800000000,  0.4654135200000000,  0.1459964000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7482565200000000,  0.9654135200000000,  0.3540036000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5540179900000000,  0.3607228500000000,  0.2877906900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4459820100000000,  0.8607228500000000,  0.2122093100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4459820100000000,  0.6392771500000000,  0.7122093100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5540179900000000,  0.1392771500000000,  0.7877906900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9643788400000000,  0.2216784700000000,  0.5256402200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0356211600000000,  0.7216784700000000,  0.9743597800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0356211600000000,  0.7783215300000000,  0.4743597800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9643788400000000,  0.2783215300000000,  0.0256402200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5352634600000000,  0.2776019700000000,  0.0254750600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.4647365400000000,  0.7776019700000000,  0.4745249400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.4647365400000000,  0.7223980300000000,  0.9745249400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5352634600000000,  0.2223980300000000,  0.5254750600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.9481579100000000,  0.3654521900000000,  0.2885289200000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.0518420900000000,  0.8654521900000000,  0.2114710800000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0518420900000000,  0.6345478100000000,  0.7114710800000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.9481579100000000,  0.1345478100000000,  0.7885289200000000 ]
     mass: 15.999400
   - symbol: Sr # 25
     coordinates: [  0.7500864400000000,  0.5379450800000000,  0.4595515000000000 ]
     mass: 87.620000
   - symbol: Sr # 26
     coordinates: [  0.2499135600000000,  0.0379450800000000,  0.0404485000000000 ]
     mass: 87.620000
   - symbol: Sr # 27
     coordinates: [  0.2499135600000000,  0.4620549200000000,  0.5404485000000000 ]
     mass: 87.620000
   - symbol: Sr # 28
     coordinates: [  0.7500864400000000,  0.9620549200000000,  0.9595515000000000 ]
     mass: 87.620000
   - symbol: Nb # 29
     coordinates: [  0.9927685000000001,  0.4722501400000000,  0.8565209300000000 ]
     mass: 92.906380
   - symbol: Nb # 30
     coordinates: [  0.0072315000000000,  0.9722501400000000,  0.6434790700000000 ]
     mass: 92.906380
   - symbol: Nb # 31
     coordinates: [  0.0072315000000000,  0.5277498600000000,  0.1434790700000000 ]
     mass: 92.906380
   - symbol: Nb # 32
     coordinates: [  0.9927685000000001,  0.0277498600000000,  0.3565209300000000 ]
     mass: 92.906380
   - symbol: Nb # 33
     coordinates: [  0.4804800000000000,  0.4665612500000000,  0.8575215600000000 ]
     mass: 92.906380
   - symbol: Nb # 34
     coordinates: [  0.5195200000000000,  0.9665612500000000,  0.6424784400000000 ]
     mass: 92.906380
   - symbol: Nb # 35
     coordinates: [  0.5195200000000000,  0.5334387500000000,  0.1424784400000000 ]
     mass: 92.906380
   - symbol: Nb # 36
     coordinates: [  0.4804800000000000,  0.0334387500000000,  0.3575215600000000 ]
     mass: 92.906380
   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