Materials id 15147 / K2VCuS4 / Fddd (70)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Fddd (70) / F 2 2 -1d
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-15147-20180417.tar.lzma <./mp-15147-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15147/ `_
Phonon band structure
----------------------
.. image:: mp-15147-band.png
Phonon DOS
-----------
.. image:: mp-15147-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-15147-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, 12.7794422099999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 22.4428373699999995 ] # c
points:
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mass: 32.065000
- symbol: S # 2
coordinates: [ 0.2662903000000000, 0.4015930200000000, 0.4446726300000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.7337097000000000, 0.5984069800000000, 0.4446726300000000 ]
mass: 32.065000
- symbol: S # 4
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mass: 32.065000
- symbol: S # 5
coordinates: [ 0.4837097000000000, 0.1515930200000000, 0.6946726300000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.0162903000000000, 0.3484069800000000, 0.6946726300000000 ]
mass: 32.065000
- symbol: S # 7
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mass: 32.065000
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mass: 32.065000
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- symbol: S # 10
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mass: 32.065000
- symbol: S # 11
coordinates: [ 0.7337097000000000, 0.0984069800000000, 0.9446726300000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.7337097000000000, 0.9015930200000000, 0.0553273700000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.4837097000000000, 0.6515930200000000, 0.1946726300000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0162903000000000, 0.8484069800000000, 0.1946726300000000 ]
mass: 32.065000
- symbol: S # 15
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mass: 32.065000
- symbol: S # 16
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mass: 32.065000
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mass: 32.065000
- symbol: S # 18
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- symbol: S # 19
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mass: 32.065000
- symbol: S # 20
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- symbol: S # 21
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- symbol: S # 22
coordinates: [ 0.5162903000000000, 0.3484069800000000, 0.1946726300000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.5162903000000000, 0.1515930200000000, 0.3053273700000000 ]
mass: 32.065000
- symbol: S # 24
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mass: 32.065000
- symbol: S # 25
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mass: 32.065000
- symbol: S # 26
coordinates: [ 0.7662903000000000, 0.9015930200000000, 0.4446726300000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.2337097000000000, 0.0984069800000000, 0.4446726300000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.2337097000000000, 0.9015930200000000, 0.5553273700000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.9837097000000000, 0.6515930200000000, 0.6946726300000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.5162903000000000, 0.8484069800000000, 0.6946726300000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.5162903000000000, 0.6515930200000000, 0.8053273700000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.7662903000000000, 0.0984069800000000, 0.5553273700000000 ]
mass: 32.065000
- symbol: K # 33
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8208476400000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5708476400000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6791523600000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.4291523600000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3208476400000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0708476400000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1791523600000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.9291523600000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3208476400000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0708476400000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1791523600000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.9291523600000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8208476400000000 ]
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- symbol: K # 46
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- symbol: K # 47
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mass: 39.098300
- symbol: K # 48
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.4291523600000000 ]
mass: 39.098300
- symbol: V # 49
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 50.941500
- symbol: V # 50
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
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- symbol: V # 51
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- symbol: V # 52
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coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 50.941500
- symbol: V # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 50.941500
- symbol: Cu # 57
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 58
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 59
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 60
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 61
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 62
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 63
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 64
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 63.546000
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
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