Materials id 18651 / Sr3DyRhO6 / R-3c (167)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3c (167) / -R 3 2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-18651-20180417.tar.lzma <./mp-18651-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18651/ `_
Phonon band structure
----------------------
.. image:: mp-18651-band.png
Phonon DOS
-----------
.. image:: mp-18651-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-18651-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.7156522499999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.8578261300000003, 8.4140016699999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.2576125699999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1789965800000000, 0.1568635500000000, 0.6119838900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9778669700000000, 0.8210034200000000, 0.6119838900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8431364500000000, 0.0221330300000000, 0.6119838900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4901968900000000, 0.8456632500000000, 0.5546827800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3554663600000000, 0.5098031100000000, 0.5546827800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1543367500000000, 0.6445336400000000, 0.5546827800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8210034200000000, 0.8431364500000000, 0.3880161100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0221330300000000, 0.1789965800000000, 0.3880161100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1568635500000000, 0.9778669700000000, 0.3880161100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5098031100000000, 0.1543367500000000, 0.4453172200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8456632500000000, 0.3554663600000000, 0.4453172200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6445336400000000, 0.4901968900000000, 0.4453172200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8456632500000000, 0.4901968900000000, 0.9453172200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6445336400000000, 0.1543367500000000, 0.9453172200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5098031100000000, 0.3554663600000000, 0.9453172200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1568635500000000, 0.1789965800000000, 0.8880161100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0221330300000000, 0.8431364500000000, 0.8880161100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8210034200000000, 0.9778669700000000, 0.8880161100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4876700800000000, 0.1764697800000000, 0.7213494499999999 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6887996900000000, 0.5123299200000000, 0.7213494499999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8235302200000000, 0.3112003100000000, 0.7213494499999999 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1764697800000000, 0.4876700800000000, 0.7786505500000001 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5123299200000000, 0.6887996900000000, 0.7786505500000001 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3112003100000000, 0.8235302200000000, 0.7786505500000001 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5123299200000000, 0.8235302200000000, 0.2786505500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3112003100000000, 0.4876700800000000, 0.2786505500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1764697800000000, 0.6887996900000000, 0.2786505500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8235302200000000, 0.5123299200000000, 0.2213494500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6887996900000000, 0.1764697800000000, 0.2213494500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4876700800000000, 0.3112003100000000, 0.2213494500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1543367500000000, 0.5098031100000000, 0.0546827800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3554663600000000, 0.8456632500000000, 0.0546827800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4901968900000000, 0.6445336400000000, 0.0546827800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8431364500000000, 0.8210034200000000, 0.1119838900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1789965800000000, 0.0221330300000000, 0.1119838900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9778669700000000, 0.1568635500000000, 0.1119838900000000 ]
mass: 15.999400
- symbol: Sr # 37
coordinates: [ 0.0357077000000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.6666666700000000, 0.7023743700000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.2976256300000000, 0.9642923000000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.9642923000000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 41
coordinates: [ 0.7023743700000000, 0.0357077000000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 42
coordinates: [ 0.3333333300000000, 0.2976256300000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 43
coordinates: [ 0.7023743700000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 44
coordinates: [ 0.3333333300000000, 0.0357077000000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 45
coordinates: [ 0.9642923000000000, 0.2976256300000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 46
coordinates: [ 0.6309589700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 47
coordinates: [ 0.3690410300000000, 0.3690410300000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 48
coordinates: [ 0.0000000000000000, 0.6309589700000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 49
coordinates: [ 0.3690410300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.0000000000000000, 0.3690410300000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.6309589700000000, 0.6309589700000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.2976256300000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.0357077000000000, 0.7023743700000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.6666666700000000, 0.9642923000000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Rh # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 102.905500
- symbol: Rh # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 102.905500
- symbol: Rh # 57
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 102.905500
- symbol: Rh # 58
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 102.905500
- symbol: Rh # 59
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 102.905500
- symbol: Rh # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 102.905500
- symbol: Dy # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 162.500000
- symbol: Dy # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 162.500000
- symbol: Dy # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 162.500000
- symbol: Dy # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 162.500000
- symbol: Dy # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 162.500000
- symbol: Dy # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 162.500000
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
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