Materials id 24227 / H8Pt(NCl3)2 / 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-24227-20180417.tar.lzma <./mp-24227-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24227/ `_
Phonon band structure
----------------------
.. image:: mp-24227-band.png
Phonon DOS
-----------
.. image:: mp-24227-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-24227-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.7119754599999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.7119754599999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.7119754599999997 ] # c
points:
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mass: 1.007940
- symbol: H # 2
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mass: 1.007940
- symbol: H # 3
coordinates: [ 0.8116470000000000, 0.1883530000000000, 0.6883530000000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.6883530000000000, 0.1883530000000000, 0.8116470000000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.6883530000000000, 0.3116470000000000, 0.3116470000000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.8116470000000000, 0.3116470000000000, 0.1883530000000000 ]
mass: 1.007940
- symbol: H # 7
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coordinates: [ 0.6883530000000000, 0.3116470000000000, 0.6883530000000000 ]
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- symbol: H # 9
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mass: 1.007940
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- symbol: H # 12
coordinates: [ 0.6883530000000000, 0.6883530000000000, 0.3116470000000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.6883530000000000, 0.8116470000000000, 0.8116470000000000 ]
mass: 1.007940
- symbol: H # 14
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mass: 1.007940
- symbol: H # 15
coordinates: [ 0.6883530000000000, 0.6883530000000000, 0.6883530000000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.6883530000000000, 0.8116470000000000, 0.1883530000000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.3116470000000000, 0.1883530000000000, 0.8116470000000000 ]
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- symbol: H # 18
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- symbol: H # 19
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- symbol: H # 20
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- symbol: H # 21
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- symbol: H # 22
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- symbol: H # 23
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- symbol: H # 24
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- symbol: H # 25
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- symbol: H # 26
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mass: 1.007940
- symbol: H # 27
coordinates: [ 0.3116470000000000, 0.6883530000000000, 0.6883530000000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.1883530000000000, 0.6883530000000000, 0.8116470000000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.1883530000000000, 0.8116470000000000, 0.3116470000000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.3116470000000000, 0.8116470000000000, 0.1883530000000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.1883530000000000, 0.6883530000000000, 0.1883530000000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.1883530000000000, 0.8116470000000000, 0.6883530000000000 ]
mass: 1.007940
- symbol: N # 33
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 34
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 35
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 36
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 37
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 38
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 39
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 40
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: Cl # 41
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2611464500000000 ]
mass: 35.453000
- symbol: Cl # 42
coordinates: [ 0.5000000000000000, 0.2611464500000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 43
coordinates: [ 0.0000000000000000, 0.2388535500000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 44
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mass: 35.453000
- symbol: Cl # 45
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- symbol: Cl # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7388535500000000 ]
mass: 35.453000
- symbol: Cl # 47
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7611464500000000 ]
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- symbol: Cl # 48
coordinates: [ 0.5000000000000000, 0.7611464500000000, 0.5000000000000000 ]
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- symbol: Cl # 51
coordinates: [ 0.2388535500000000, 0.5000000000000000, 0.5000000000000000 ]
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- symbol: Cl # 52
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- symbol: Cl # 53
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mass: 35.453000
- symbol: Cl # 54
coordinates: [ 0.0000000000000000, 0.2611464500000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 55
coordinates: [ 0.5000000000000000, 0.2388535500000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 56
coordinates: [ 0.2611464500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 57
coordinates: [ 0.7388535500000000, 0.0000000000000000, 0.5000000000000000 ]
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- symbol: Cl # 58
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2388535500000000 ]
mass: 35.453000
- symbol: Cl # 59
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2611464500000000 ]
mass: 35.453000
- symbol: Cl # 60
coordinates: [ 0.0000000000000000, 0.7611464500000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 61
coordinates: [ 0.5000000000000000, 0.7388535500000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 62
coordinates: [ 0.2611464500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 63
coordinates: [ 0.7388535500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 64
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7388535500000000 ]
mass: 35.453000
- symbol: Pt # 65
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 195.084000
- symbol: Pt # 66
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 195.084000
- symbol: Pt # 67
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 195.084000
- symbol: Pt # 68
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 195.084000
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
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