Materials id 2131 / SrN6 / 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-2131-20180417.tar.lzma <./mp-2131-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-2131/ `_
Phonon band structure
----------------------
.. image:: mp-2131-band.png
Phonon DOS
-----------
.. image:: mp-2131-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-2131-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.1046529999999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.5058771499999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.7027552400000001 ] # c
points:
- symbol: N # 1
coordinates: [ 0.6016586200000000, 0.3157905600000000, 0.6260562900000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.1016586200000000, 0.1842094400000000, 0.3739437100000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.3751223400000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.6248776600000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8748776600000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6251223400000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.8516586200000000, 0.5657905600000001, 0.6239437100000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.3516586200000000, 0.4342094400000000, 0.8760562900000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.6483413800000000, 0.5657905600000001, 0.8760562900000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.1483413800000000, 0.4342094400000000, 0.6239437100000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.8983413800000000, 0.1842094400000000, 0.6260562900000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.3983413800000000, 0.3157905600000000, 0.3739437100000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.6016586200000000, 0.8157905600000001, 0.1260562900000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.1016586200000000, 0.6842094399999999, 0.8739437100000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.8751223400000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.1248776600000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3748776600000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1251223400000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.8516586200000000, 0.0657905600000000, 0.1239437100000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.3516586200000000, 0.9342094399999999, 0.3760562900000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.6483413800000000, 0.0657905600000000, 0.3760562900000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.1483413800000000, 0.9342094399999999, 0.1239437100000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.8983413800000000, 0.6842094399999999, 0.1260562900000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.3983413800000000, 0.8157905600000001, 0.8739437100000000 ]
mass: 14.006700
- symbol: N # 25
coordinates: [ 0.1016586200000000, 0.3157905600000000, 0.1260562900000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.6016586200000000, 0.1842094400000000, 0.8739437100000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.8751223400000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.1248776600000000 ]
mass: 14.006700
- symbol: N # 29
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3748776600000000 ]
mass: 14.006700
- symbol: N # 30
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1251223400000000 ]
mass: 14.006700
- symbol: N # 31
coordinates: [ 0.3516586200000000, 0.5657905600000001, 0.1239437100000000 ]
mass: 14.006700
- symbol: N # 32
coordinates: [ 0.8516586200000000, 0.4342094400000000, 0.3760562900000000 ]
mass: 14.006700
- symbol: N # 33
coordinates: [ 0.1483413800000000, 0.5657905600000001, 0.3760562900000000 ]
mass: 14.006700
- symbol: N # 34
coordinates: [ 0.6483413800000000, 0.4342094400000000, 0.1239437100000000 ]
mass: 14.006700
- symbol: N # 35
coordinates: [ 0.3983413800000000, 0.1842094400000000, 0.1260562900000000 ]
mass: 14.006700
- symbol: N # 36
coordinates: [ 0.8983413800000000, 0.3157905600000000, 0.8739437100000000 ]
mass: 14.006700
- symbol: N # 37
coordinates: [ 0.1016586200000000, 0.8157905600000001, 0.6260562900000000 ]
mass: 14.006700
- symbol: N # 38
coordinates: [ 0.6016586200000000, 0.6842094399999999, 0.3739437100000000 ]
mass: 14.006700
- symbol: N # 39
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.3751223400000000 ]
mass: 14.006700
- symbol: N # 40
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.6248776600000000 ]
mass: 14.006700
- symbol: N # 41
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8748776600000000 ]
mass: 14.006700
- symbol: N # 42
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6251223400000000 ]
mass: 14.006700
- symbol: N # 43
coordinates: [ 0.3516586200000000, 0.0657905600000000, 0.6239437100000000 ]
mass: 14.006700
- symbol: N # 44
coordinates: [ 0.8516586200000000, 0.9342094399999999, 0.8760562900000000 ]
mass: 14.006700
- symbol: N # 45
coordinates: [ 0.1483413800000000, 0.0657905600000000, 0.8760562900000000 ]
mass: 14.006700
- symbol: N # 46
coordinates: [ 0.6483413800000000, 0.9342094399999999, 0.6239437100000000 ]
mass: 14.006700
- symbol: N # 47
coordinates: [ 0.3983413800000000, 0.6842094399999999, 0.6260562900000000 ]
mass: 14.006700
- symbol: N # 48
coordinates: [ 0.8983413800000000, 0.8157905600000001, 0.3739437100000000 ]
mass: 14.006700
- symbol: Sr # 49
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
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
- 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
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