Materials id 17743 / Sr3Sn2O7 / Cmcm (63)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Cmcm (63) / -C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17743-20180417.tar.lzma <./mp-17743-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17743/ `_
Phonon band structure
----------------------
.. image:: mp-17743-band.png
Phonon DOS
-----------
.. image:: mp-17743-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17743-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 20.4537988199999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.8181670299999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.7216355700000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0825456000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4174544000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4174544000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0825456000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3871216300000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1128783700000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1128783700000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3871216300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1975621800000000, 0.1899962400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3024378200000000, 0.3100037600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.6747417700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.3252582300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1975621800000000, 0.8100037600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3024378200000000, 0.6899962400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5825456000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9174544000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9174544000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5825456000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8871216300000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6128783700000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6128783700000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8871216300000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6975621800000000, 0.6899962400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8024378200000000, 0.8100037600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5000000000000000, 0.1747417700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5000000000000000, 0.8252582300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6975621800000000, 0.3100037600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8024378200000000, 0.1899962400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: Sr # 29
coordinates: [ 0.0000000000000000, 0.2440806700000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.0000000000000000, 0.7559193300000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.1870246100000000, 0.2374799800000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.3129753900000000, 0.2625200200000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 33
coordinates: [ 0.1870246100000000, 0.7625200200000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.3129753900000000, 0.7374799800000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.5000000000000000, 0.7440806700000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.5000000000000000, 0.2559193300000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 37
coordinates: [ 0.6870246100000000, 0.7374799800000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.8129753900000000, 0.7625200200000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.6870246100000000, 0.2625200200000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.8129753900000000, 0.2374799800000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sn # 41
coordinates: [ 0.0987929000000000, 0.7485814500000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 42
coordinates: [ 0.4012071000000000, 0.7514185500000000, 0.7500000000000000 ]
mass: 118.710000
- symbol: Sn # 43
coordinates: [ 0.4012071000000000, 0.2485814500000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 44
coordinates: [ 0.0987929000000000, 0.2514185500000000, 0.7500000000000000 ]
mass: 118.710000
- symbol: Sn # 45
coordinates: [ 0.5987929000000000, 0.2485814500000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 46
coordinates: [ 0.9012071000000000, 0.2514185500000000, 0.7500000000000000 ]
mass: 118.710000
- symbol: Sn # 47
coordinates: [ 0.9012071000000000, 0.7485814500000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 48
coordinates: [ 0.5987929000000000, 0.7514185500000000, 0.7500000000000000 ]
mass: 118.710000
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
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