Materials id 5588 / BaSiF6 / R-3m (166)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3m (166) / -R 3 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-5588-20180417.tar.lzma <./mp-5588-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5588/ `_
Phonon band structure
----------------------
.. image:: mp-5588-band.png
Phonon DOS
-----------
.. image:: mp-5588-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5588-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.2055591000000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.6027795500000002, 6.2401972299999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.9679245400000003 ] # c
points:
- symbol: F # 1
coordinates: [ 0.2229204600000000, 0.4458409400000000, 0.5221078900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.2229204600000000, 0.7770795400000000, 0.5221078900000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7770795400000000, 0.2229204600000000, 0.4778921100000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.7770795400000000, 0.5541590600000000, 0.4778921100000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.4458409400000000, 0.2229204600000000, 0.4778921100000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.5541590600000000, 0.7770795400000000, 0.5221078900000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.8895871300000000, 0.7791742699999999, 0.8554412200000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.8895871300000000, 0.1104128700000000, 0.8554412200000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.4437462000000000, 0.5562538000000000, 0.8112254500000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.4437462000000000, 0.8874924000000000, 0.8112254500000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1125076000000000, 0.5562538000000000, 0.8112254500000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.2208257300000000, 0.1104128700000000, 0.8554412200000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5562538000000000, 0.1125076000000000, 0.1887745500000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5562538000000000, 0.4437462000000000, 0.1887745500000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.1104128700000000, 0.8895871300000000, 0.1445587800000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.1104128700000000, 0.2208257300000000, 0.1445587800000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.7791742699999999, 0.8895871300000000, 0.1445587800000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.8874924000000000, 0.4437462000000000, 0.1887745500000000 ]
mass: 18.998403
- symbol: Si # 19
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 28.085500
- symbol: Ba # 22
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 23
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 137.327000
- symbol: Ba # 24
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 137.327000
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