Materials id 23054 / NaBiO3 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-23054-20180417.tar.lzma <./mp-23054-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23054/ <https://www.materialsproject.org/materials/mp-23054/>`_

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

.. image:: mp-23054-band.png

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

.. image:: mp-23054-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23054-tprops.png

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

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

::

   lattice:
   - [     5.6203981699999996,     0.0000001100000000,     0.0000000000000000 ] # a
   - [    -2.8101991800000001,     4.8674075400000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.0349385899999994 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2964265600000000,  0.3508731200000000,  0.4086017500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0544465600000000,  0.7035734400000000,  0.4086017500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6491268800000000,  0.9455534400000000,  0.4086017500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7035734400000000,  0.6491268800000000,  0.5913982500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3508731200000000,  0.0544465600000000,  0.5913982500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9455534400000000,  0.2964265600000000,  0.5913982500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9630932300000000,  0.6842064500000000,  0.7419350900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7211132200000000,  0.0369067700000000,  0.7419350900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3157935500000000,  0.2788867800000000,  0.7419350900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3702401000000000,  0.9824602099999999,  0.9247315800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0175397900000000,  0.3877798900000000,  0.9247315800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6122201100000000,  0.6297599000000000,  0.9247315800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6297599000000000,  0.0175397900000000,  0.0752684200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3877798900000000,  0.3702401000000000,  0.0752684200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.9824602099999999,  0.6122201100000000,  0.0752684200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0369067700000000,  0.3157935500000000,  0.2580649100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6842064500000000,  0.7211132200000000,  0.2580649100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2788867800000000,  0.9630932300000000,  0.2580649100000000 ]
     mass: 15.999400
   - symbol: Na # 19
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4711802800000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5288197200000000 ]
     mass: 22.989769
   - symbol: Na # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8045136100000000 ]
     mass: 22.989769
   - symbol: Na # 22
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8621530600000000 ]
     mass: 22.989769
   - symbol: Na # 23
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1378469400000000 ]
     mass: 22.989769
   - symbol: Na # 24
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1954863900000000 ]
     mass: 22.989769
   - symbol: Bi # 25
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3428699300000000 ]
     mass: 208.980400
   - symbol: Bi # 26
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6571300700000000 ]
     mass: 208.980400
   - symbol: Bi # 27
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6762032700000000 ]
     mass: 208.980400
   - symbol: Bi # 28
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9904634000000000 ]
     mass: 208.980400
   - symbol: Bi # 29
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0095366000000000 ]
     mass: 208.980400
   - symbol: Bi # 30
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3237967300000000 ]
     mass: 208.980400
   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

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