Materials id 8086 / Na2Zn2O3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-8086-20180417.tar.lzma <./mp-8086-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8086/ <https://www.materialsproject.org/materials/mp-8086/>`_

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

.. image:: mp-8086-band.png

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

.. image:: mp-8086-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8086-tprops.png

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

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

::

   lattice:
   - [     5.8066483800000004,     0.0000000000000000,     0.0051244300000000 ] # a
   - [     0.0000000000000000,     5.8892537500000000,     0.0000000000000000 ] # b
   - [    -2.8117792000000001,     0.0000000000000000,     5.2415536300000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3596992800000000,  0.4103744100000000,  0.2471776900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6403007200000000,  0.9103744100000000,  0.2528223100000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6403007200000000,  0.5896255900000000,  0.7528223100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3596992800000000,  0.0896255900000000,  0.7471776900000000 ]
     mass: 15.999400
   - symbol: Na # 7
     coordinates: [  0.1410492000000000,  0.6559299300000000,  0.9045068100000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.1410492000000000,  0.8440700700000000,  0.4045068100000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.8589508000000000,  0.3440700700000000,  0.0954931900000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.8589508000000000,  0.1559299300000000,  0.5954931900000000 ]
     mass: 22.989769
   - symbol: Zn # 11
     coordinates: [  0.6599057400000000,  0.8767083000000000,  0.9217049800000000 ]
     mass: 65.409000
   - symbol: Zn # 12
     coordinates: [  0.6599057400000000,  0.6232917000000000,  0.4217049800000000 ]
     mass: 65.409000
   - symbol: Zn # 13
     coordinates: [  0.3400942600000000,  0.1232917000000000,  0.0782950200000000 ]
     mass: 65.409000
   - symbol: Zn # 14
     coordinates: [  0.3400942600000000,  0.3767083000000000,  0.5782950200000000 ]
     mass: 65.409000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14

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