Materials id 17272 / NbCuO3 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-17272-20180417.tar.lzma <./mp-17272-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17272/ <https://www.materialsproject.org/materials/mp-17272/>`_

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

.. image:: mp-17272-band.png

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

.. image:: mp-17272-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17272-tprops.png

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

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

::

   lattice:
   - [     9.5836992700000003,     0.0000000000000000,     0.0990469000000000 ] # a
   - [     0.0000000000000000,     8.5991756400000003,     0.0000000000000000 ] # b
   - [    -0.0174948500000000,     0.0000000000000000,     6.7466589099999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3158084900000000,  0.0000000000000000,  0.5135375300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6841915100000000,  0.0000000000000000,  0.4864624700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1283926600000000,  0.0000000000000000,  0.0550434500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8716073400000000,  0.0000000000000000,  0.9449565500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.4052727800000000,  0.3360592500000000,  0.2636341900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5947272200000000,  0.3360592500000000,  0.7363658100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5947272200000000,  0.6639407500000000,  0.7363658100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4052727800000000,  0.6639407500000000,  0.2636341900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6320460200000000,  0.8383741400000000,  0.1096106800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3679539800000000,  0.8383741400000000,  0.8903893200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3679539800000000,  0.1616258600000000,  0.8903893200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6320460200000000,  0.1616258600000000,  0.1096106800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8158084900000000,  0.5000000000000000,  0.5135375300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1841915100000000,  0.5000000000000000,  0.4864624700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6283926600000000,  0.5000000000000000,  0.0550434500000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3716073400000000,  0.5000000000000000,  0.9449565500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9052727800000000,  0.8360592500000000,  0.2636341900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0947272200000000,  0.8360592500000000,  0.7363658100000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0947272200000000,  0.1639407500000000,  0.7363658100000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.9052727800000000,  0.1639407500000000,  0.2636341900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1320460200000000,  0.3383741400000000,  0.1096106800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8679539800000000,  0.3383741400000000,  0.8903893200000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8679539800000000,  0.6616258600000000,  0.8903893200000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.1320460200000000,  0.6616258600000000,  0.1096106800000000 ]
     mass: 15.999400
   - symbol: Cu # 25
     coordinates: [  0.5000000000000000,  0.3501112700000000,  0.5000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 26
     coordinates: [  0.5000000000000000,  0.6498887300000000,  0.5000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 27
     coordinates: [  0.2145758200000000,  0.0000000000000000,  0.2935941500000000 ]
     mass: 63.546000
   - symbol: Cu # 28
     coordinates: [  0.7854241800000000,  0.0000000000000000,  0.7064058500000000 ]
     mass: 63.546000
   - symbol: Cu # 29
     coordinates: [  0.0000000000000000,  0.8501112700000000,  0.5000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 30
     coordinates: [  0.0000000000000000,  0.1498887300000000,  0.5000000000000000 ]
     mass: 63.546000
   - symbol: Cu # 31
     coordinates: [  0.7145758200000000,  0.5000000000000000,  0.2935941500000000 ]
     mass: 63.546000
   - symbol: Cu # 32
     coordinates: [  0.2854241800000000,  0.5000000000000000,  0.7064058500000000 ]
     mass: 63.546000
   - symbol: Nb # 33
     coordinates: [  0.5000000000000000,  0.2984970800000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 34
     coordinates: [  0.5000000000000000,  0.7015029200000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 35
     coordinates: [  0.7487979000000000,  0.0000000000000000,  0.2322000300000000 ]
     mass: 92.906380
   - symbol: Nb # 36
     coordinates: [  0.2512021000000000,  0.0000000000000000,  0.7677999700000000 ]
     mass: 92.906380
   - symbol: Nb # 37
     coordinates: [  0.0000000000000000,  0.7984970800000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 38
     coordinates: [  0.0000000000000000,  0.2015029200000000,  0.0000000000000000 ]
     mass: 92.906380
   - symbol: Nb # 39
     coordinates: [  0.2487979000000000,  0.5000000000000000,  0.2322000300000000 ]
     mass: 92.906380
   - symbol: Nb # 40
     coordinates: [  0.7512021000000000,  0.5000000000000000,  0.7677999700000000 ]
     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