Materials id 14150 / Ca4Al6SO16 / I-43m (217)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: I-43m (217) / I -4 2 3
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-14150-20180417.tar.lzma <./mp-14150-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14150/ `_
Phonon band structure
----------------------
.. image:: mp-14150-band.png
Phonon DOS
-----------
.. image:: mp-14150-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-14150-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.0782652600000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.0782652600000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.0782652600000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6458990500000000, 0.3541009500000000, 0.9260343599999999 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3541009500000000, 0.3541009500000000, 0.0739656400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8541009500000000, 0.1458990500000000, 0.4260343600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9260343599999999, 0.6458990500000000, 0.3541009500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1458990500000000, 0.4260343600000000, 0.8541009500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3541009500000000, 0.0739656400000000, 0.3541009500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4260343600000000, 0.8541009500000000, 0.1458990500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1458990500000000, 0.5739656400000001, 0.1458990500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5739656400000001, 0.1458990500000000, 0.1458990500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3541009500000000, 0.9260343599999999, 0.6458990500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0739656400000000, 0.3541009500000000, 0.3541009500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4053604700000000, 0.4053604700000000, 0.5946395300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0946395300000000, 0.0946395300000000, 0.0946395300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5946395300000000, 0.4053604700000000, 0.4053604700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4053604700000000, 0.5946395300000000, 0.4053604700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1458990500000000, 0.1458990500000000, 0.5739656400000001 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1458990500000000, 0.8541009500000000, 0.4260343600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8541009500000000, 0.8541009500000000, 0.5739656400000001 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3541009500000000, 0.6458990500000000, 0.9260343599999999 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4260343600000000, 0.1458990500000000, 0.8541009500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6458990500000000, 0.9260343599999999, 0.3541009500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8541009500000000, 0.5739656400000001, 0.8541009500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9260343599999999, 0.3541009500000000, 0.6458990500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6458990500000000, 0.0739656400000000, 0.6458990500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0739656400000000, 0.6458990500000000, 0.6458990500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8541009500000000, 0.4260343600000000, 0.1458990500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5739656400000001, 0.8541009500000000, 0.8541009500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9053604700000000, 0.9053604700000000, 0.0946395300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5946395300000000, 0.5946395300000000, 0.5946395300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0946395300000000, 0.9053604700000000, 0.9053604700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9053604700000000, 0.0946395300000000, 0.9053604700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6458990500000000, 0.6458990500000000, 0.0739656400000000 ]
mass: 15.999400
- symbol: Al # 33
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 37
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 38
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 39
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 40
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: S # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: Ca # 47
coordinates: [ 0.8139110400000000, 0.1860889600000000, 0.1860889600000000 ]
mass: 40.078000
- symbol: Ca # 48
coordinates: [ 0.1860889600000000, 0.8139110400000000, 0.1860889600000000 ]
mass: 40.078000
- symbol: Ca # 49
coordinates: [ 0.3139110400000000, 0.3139110400000000, 0.3139110400000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.1860889600000000, 0.1860889600000000, 0.8139110400000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.3139110400000000, 0.6860889600000000, 0.6860889600000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.6860889600000000, 0.3139110400000000, 0.6860889600000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.8139110400000000, 0.8139110400000000, 0.8139110400000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.6860889600000000, 0.6860889600000000, 0.3139110400000000 ]
mass: 40.078000
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
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