Materials id 5370 / ErNbO4 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5370-20180417.tar.lzma <./mp-5370-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5370/ <https://www.materialsproject.org/materials/mp-5370/>`_

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

.. image:: mp-5370-band.png

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

.. image:: mp-5370-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5370-tprops.png

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

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

::

   lattice:
   - [     6.9931334500000002,     0.0000000000000000,     0.0077364600000000 ] # a
   - [     0.0000000000000000,    10.8363326000000004,     0.0000000000000000 ] # b
   - [    -3.3712191599999999,     0.0000000000000000,     3.7788774300000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7497751300000000,  0.4693296200000000,  0.2130436700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2502248700000000,  0.4693296200000000,  0.2869563300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2502248700000000,  0.5306703800000000,  0.7869563300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7497751300000000,  0.5306703800000000,  0.7130436700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3365748200000000,  0.2867866500000000,  0.8386938300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6634251799999999,  0.2867866500000000,  0.6613061700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6634251799999999,  0.7132133500000000,  0.1613061700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3365748200000000,  0.7132133500000000,  0.3386938300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2497751300000000,  0.9693296200000000,  0.2130436700000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7502248700000000,  0.9693296200000000,  0.2869563300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7502248700000000,  0.0306703800000000,  0.7869563300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2497751300000000,  0.0306703800000000,  0.7130436700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8365748200000001,  0.7867866500000000,  0.8386938300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1634251800000000,  0.7867866500000000,  0.6613061700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1634251800000000,  0.2132133500000000,  0.1613061700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8365748200000001,  0.2132133500000000,  0.3386938300000000 ]
     mass: 15.999400
   - symbol: Nb # 17
     coordinates: [  0.5000000000000000,  0.3931424600000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 18
     coordinates: [  0.5000000000000000,  0.6068575400000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 19
     coordinates: [  0.0000000000000000,  0.8931424600000000,  0.7500000000000000 ]
     mass: 92.906380
   - symbol: Nb # 20
     coordinates: [  0.0000000000000000,  0.1068575400000000,  0.2500000000000000 ]
     mass: 92.906380
   - symbol: Er # 21
     coordinates: [  0.0000000000000000,  0.3711203400000000,  0.7500000000000000 ]
     mass: 167.259000
   - symbol: Er # 22
     coordinates: [  0.0000000000000000,  0.6288796600000000,  0.2500000000000000 ]
     mass: 167.259000
   - symbol: Er # 23
     coordinates: [  0.5000000000000000,  0.8711203400000000,  0.7500000000000000 ]
     mass: 167.259000
   - symbol: Er # 24
     coordinates: [  0.5000000000000000,  0.1288796600000000,  0.2500000000000000 ]
     mass: 167.259000
   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

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