Materials id 3671 / NaNbO3 / Pbcm (57)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbcm (57) / -P 2c 2b
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-3671-20180417.tar.lzma <./mp-3671-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3671/ <https://www.materialsproject.org/materials/mp-3671/>`_

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

.. image:: mp-3671-band.png

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

.. image:: mp-3671-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3671-tprops.png

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

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

::

   lattice:
   - [     5.5295296599999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.6055373700000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.5689760199999991 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0421079400000000,  0.0434327000000000,  0.3923258800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0421079400000000,  0.4565673000000000,  0.6076741200000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9578920600000000,  0.5434327000000000,  0.1076741200000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9578920600000000,  0.9565673000000000,  0.8923258800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.9578920600000000,  0.9565673000000000,  0.6076741200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9578920600000000,  0.5434327000000000,  0.3923258800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0421079400000000,  0.4565673000000000,  0.8923258800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0421079400000000,  0.0434327000000000,  0.1076741200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4589874600000000,  0.4646440500000000,  0.3570108600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4589874600000000,  0.0353559500000000,  0.6429891400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5410125400000000,  0.9646440500000000,  0.1429891400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5410125400000000,  0.5353559500000000,  0.8570108600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.5410125400000000,  0.5353559500000000,  0.6429891400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.5410125400000000,  0.9646440500000000,  0.3570108600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4589874600000000,  0.0353559500000000,  0.8570108600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4589874600000000,  0.4646440500000000,  0.1429891400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6815564100000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3184435900000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3184435900000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6815564100000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1804863000000000,  0.7753484600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1804863000000000,  0.7246515400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8195137000000000,  0.2753484600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8195137000000000,  0.2246515400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: Na # 25
     coordinates: [  0.2570851400000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 26
     coordinates: [  0.7429148600000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 27
     coordinates: [  0.7429148600000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 28
     coordinates: [  0.2570851400000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 29
     coordinates: [  0.2590930900000000,  0.2050200100000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 30
     coordinates: [  0.2590930900000000,  0.2949799900000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 31
     coordinates: [  0.7409069100000000,  0.7050200100000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 32
     coordinates: [  0.7409069100000000,  0.7949799900000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Nb # 33
     coordinates: [  0.2443693800000000,  0.7257868000000000,  0.1252259600000000 ]
     mass: 92.906380
   - symbol: Nb # 34
     coordinates: [  0.2443693800000000,  0.7742132000000000,  0.8747740400000000 ]
     mass: 92.906380
   - symbol: Nb # 35
     coordinates: [  0.7556306200000000,  0.2257868000000000,  0.3747740400000000 ]
     mass: 92.906380
   - symbol: Nb # 36
     coordinates: [  0.7556306200000000,  0.2742132000000000,  0.6252259600000000 ]
     mass: 92.906380
   - symbol: Nb # 37
     coordinates: [  0.7556306200000000,  0.2742132000000000,  0.8747740400000000 ]
     mass: 92.906380
   - symbol: Nb # 38
     coordinates: [  0.7556306200000000,  0.2257868000000000,  0.1252259600000000 ]
     mass: 92.906380
   - symbol: Nb # 39
     coordinates: [  0.2443693800000000,  0.7742132000000000,  0.6252259600000000 ]
     mass: 92.906380
   - symbol: Nb # 40
     coordinates: [  0.2443693800000000,  0.7257868000000000,  0.3747740400000000 ]
     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
   - 37
   - 38
   - 39
   - 40

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