Materials id 7596 / NbNO / 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-7596-20180417.tar.lzma <./mp-7596-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7596/ <https://www.materialsproject.org/materials/mp-7596/>`_

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

.. image:: mp-7596-band.png

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

.. image:: mp-7596-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7596-tprops.png

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

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

::

   lattice:
   - [     4.9937395300000000,     0.0000000000000000,    -0.0057829000000000 ] # a
   - [     0.0000000000000000,     5.0583220500000001,     0.0000000000000000 ] # b
   - [    -0.8960322600000000,     0.0000000000000000,     5.1354656299999997 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.9404934900000000,  0.7454013000000000,  0.9778533900000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.0595065100000000,  0.2454013000000000,  0.5221466100000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.0595065100000000,  0.2545987000000000,  0.0221466100000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.9404934900000000,  0.7545987000000000,  0.4778533900000000 ]
     mass: 14.006700
   - symbol: O  # 5
     coordinates: [  0.5621635500000000,  0.3248745300000000,  0.3481177200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4378364500000000,  0.8248745300000000,  0.1518822800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4378364500000000,  0.6751254700000000,  0.6518822800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5621635500000000,  0.1751254700000000,  0.8481177200000000 ]
     mass: 15.999400
   - symbol: Nb # 9
     coordinates: [  0.7943195700000000,  0.4513023600000000,  0.7189641500000000 ]
     mass: 92.906380
   - symbol: Nb # 10
     coordinates: [  0.2056804300000000,  0.9513023600000000,  0.7810358500000000 ]
     mass: 92.906380
   - symbol: Nb # 11
     coordinates: [  0.2056804300000000,  0.5486976400000000,  0.2810358500000000 ]
     mass: 92.906380
   - symbol: Nb # 12
     coordinates: [  0.7943195700000000,  0.0486976400000000,  0.2189641500000000 ]
     mass: 92.906380
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12

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