Materials id 6481 / Na2ZnSi3O8 / P2_1 (4)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6481-20180417.tar.lzma <./mp-6481-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6481/ `_
Phonon band structure
----------------------
.. image:: mp-6481-band.png
Phonon DOS
-----------
.. image:: mp-6481-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-6481-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.4106716700000002, 0.0000000000000000, -0.0045871200000000 ] # a
- [ 0.0000000000000000, 8.6302616600000004, 0.0000000000000000 ] # b
- [ -1.5764224000000000, 0.0000000000000000, 6.4933327199999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9223519999999999, 0.8279432100000000, 0.6133772900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0776480000000000, 0.3279432100000000, 0.3866227100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7151960100000000, 0.6624123700000000, 0.8324771300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2848039900000000, 0.1624123700000000, 0.1675228700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4783140000000000, 0.2332800300000000, 0.5554314200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5216860000000000, 0.7332800300000000, 0.4445685800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5634758700000000, 0.0120830400000000, 0.8530217100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4365241300000000, 0.5120830400000000, 0.1469782900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7090942000000000, 0.3104288300000000, 0.9294736300000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2909058000000000, 0.8104288300000000, 0.0705263700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2509337000000000, 0.5193204300000001, 0.7091999300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7490663000000000, 0.0193204300000000, 0.2908000700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1317747700000000, 0.6263073400000000, 0.3132282600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8682252300000000, 0.1263073400000000, 0.6867717400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8424963000000000, 0.5322818000000000, 0.5074813600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1575037000000000, 0.0322818000000000, 0.4925186400000000 ]
mass: 15.999400
- symbol: Na # 17
coordinates: [ 0.0910913700000000, 0.3680407300000000, 0.9693430500000000 ]
mass: 22.989769
- symbol: Na # 18
coordinates: [ 0.9089086300000000, 0.8680407300000000, 0.0306569500000000 ]
mass: 22.989769
- symbol: Na # 19
coordinates: [ 0.3312791100000000, 0.8079682900000000, 0.7197341400000000 ]
mass: 22.989769
- symbol: Na # 20
coordinates: [ 0.6687208900000000, 0.3079682900000000, 0.2802658600000000 ]
mass: 22.989769
- symbol: Si # 21
coordinates: [ 0.7476901700000000, 0.6853586500000000, 0.6039050300000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.2523098300000000, 0.1853586500000000, 0.3960949700000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.9087335000000000, 0.0032017700000000, 0.5119271600000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.0912665000000000, 0.5032017700000000, 0.4880728400000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.6476857400000000, 0.1687732400000000, 0.7676973700000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.3523142600000000, 0.6687732400000000, 0.2323026300000000 ]
mass: 28.085500
- symbol: Zn # 27
coordinates: [ 0.5350003500000000, 0.4973102900000000, 0.8927212100000000 ]
mass: 65.409000
- symbol: Zn # 28
coordinates: [ 0.4649996500000000, 0.9973102900000000, 0.1072787900000000 ]
mass: 65.409000
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
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license