Materials id 5285 / SrSO4 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5285-20180417.tar.lzma <./mp-5285-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5285/ `_
Phonon band structure
----------------------
.. image:: mp-5285-band.png
Phonon DOS
-----------
.. image:: mp-5285-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5285-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 8.3267171700000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.3398160700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.8554804000000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0780927300000000, 0.9764858600000000, 0.3110392400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9219072699999999, 0.4764858600000000, 0.6889607599999999 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4219072700000000, 0.0235141400000000, 0.8110392400000001 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5780927300000001, 0.5235141400000000, 0.1889607600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9219072699999999, 0.0235141400000000, 0.6889607599999999 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0780927300000000, 0.5235141400000000, 0.3110392400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5780927300000001, 0.9764858600000000, 0.1889607600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4219072700000000, 0.4764858600000000, 0.8110392400000001 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5960852600000000, 0.2500000000000000, 0.5901466399999999 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4039147400000000, 0.7500000000000000, 0.4098533600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9039147400000000, 0.7500000000000000, 0.0901466400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0960852600000000, 0.2500000000000000, 0.9098533600000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3043683200000000, 0.2500000000000000, 0.5402991000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6956316800000000, 0.7500000000000000, 0.4597009000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1956316800000000, 0.7500000000000000, 0.0402991000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8043683200000000, 0.2500000000000000, 0.9597009000000000 ]
mass: 15.999400
- symbol: S # 17
coordinates: [ 0.9375062900000000, 0.2500000000000000, 0.8162771800000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0624937100000000, 0.7500000000000000, 0.1837228200000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.5624937100000000, 0.7500000000000000, 0.3162771800000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.4375062900000000, 0.2500000000000000, 0.6837228200000000 ]
mass: 32.065000
- symbol: Sr # 21
coordinates: [ 0.6838467499999999, 0.7500000000000000, 0.8430206900000000 ]
mass: 87.620000
- symbol: Sr # 22
coordinates: [ 0.3161532500000000, 0.2500000000000000, 0.1569793100000000 ]
mass: 87.620000
- symbol: Sr # 23
coordinates: [ 0.8161532500000001, 0.2500000000000000, 0.3430206900000000 ]
mass: 87.620000
- symbol: Sr # 24
coordinates: [ 0.1838467500000000, 0.7500000000000000, 0.6569793100000000 ]
mass: 87.620000
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
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