Materials id 23657 / Na6S2ClO8F / Fm-3m (225)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Fm-3m (225) / -F 4 2 3
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23657-20180417.tar.lzma <./mp-23657-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23657/ `_
Phonon band structure
----------------------
.. image:: mp-23657-band.png
Phonon DOS
-----------
.. image:: mp-23657-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23657-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
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- [ 0.0000000000000000, 10.0698219299999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.0698219299999998 ] # c
points:
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
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mass: 15.999400
- symbol: O # 4
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mass: 15.999400
- symbol: O # 5
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mass: 15.999400
- symbol: O # 6
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- symbol: O # 7
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mass: 15.999400
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- symbol: O # 11
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- symbol: O # 12
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mass: 15.999400
- symbol: O # 13
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mass: 15.999400
- symbol: O # 14
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mass: 15.999400
- symbol: O # 15
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- symbol: O # 17
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- symbol: O # 18
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- symbol: O # 19
coordinates: [ 0.6646562300000000, 0.1646562300000000, 0.6646562300000000 ]
mass: 15.999400
- symbol: O # 20
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mass: 15.999400
- symbol: O # 21
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mass: 15.999400
- symbol: O # 22
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- symbol: O # 23
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- symbol: O # 24
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- symbol: O # 25
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- symbol: O # 26
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mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6646562300000000, 0.6646562300000000, 0.1646562300000000 ]
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- symbol: O # 28
coordinates: [ 0.8353437700000000, 0.8353437700000000, 0.1646562300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8353437700000000, 0.8353437700000000, 0.8353437700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6646562300000000, 0.6646562300000000, 0.8353437700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8353437700000000, 0.6646562300000000, 0.6646562300000000 ]
mass: 15.999400
- symbol: O # 32
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mass: 15.999400
- symbol: F # 33
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mass: 18.998403
- symbol: F # 34
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mass: 18.998403
- symbol: F # 35
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: Na # 37
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2773859800000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.5000000000000000, 0.2773859800000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.7773859800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7226140200000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.2226140200000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.0000000000000000, 0.2226140200000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7773859800000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.5000000000000000, 0.7773859800000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.7773859800000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2226140200000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2226140200000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.0000000000000000, 0.7226140200000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 49
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mass: 22.989769
- symbol: Na # 50
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- symbol: Na # 51
coordinates: [ 0.2773859800000000, 0.0000000000000000, 0.5000000000000000 ]
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- symbol: Na # 52
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2226140200000000 ]
mass: 22.989769
- symbol: Na # 53
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- symbol: Na # 54
coordinates: [ 0.5000000000000000, 0.2226140200000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 55
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mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.0000000000000000, 0.7773859800000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.2773859800000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7226140200000000 ]
mass: 22.989769
- symbol: Na # 59
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mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5000000000000000, 0.7226140200000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: S # 61
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 62
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 63
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 64
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 65
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 66
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 67
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 68
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: Cl # 69
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 70
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 71
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 72
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 35.453000
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
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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