Materials id 6948 / KNaO / d.g.
===================================================================
- Date page updated: 2015-11-24
- Space group type: P4/nmm (129) / P 4ab 2ab -1ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6948.tar.lzma <./mp-6948.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6948/ `_
Phonon DOS
-----------
.. image:: mp-6948-dos.png
Mode Gruneisen parameter
-------------------------
.. image:: mp-6948-gruneisen.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 3.9914964799999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 3.9914964799999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.2396582799999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2062528900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7937471100000000 ]
mass: 15.999400
- symbol: Na # 3
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: K # 5
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3650254300000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6349745700000000 ]
mass: 39.098300
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
Citation
-----------
.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.
License
--------------
The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
International License `_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license