Materials id 29705 / Rb6Sn2S7 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-29705-band.png

Phonon DOS

../../_images/mp-29705-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29705-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.9129876299999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.5056490900000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.8485469600000002 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6151930000000000,  0.2299506600000000,  0.4365215300000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.1151930000000000,  0.2700493400000000,  0.5634784700000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.3848070000000000,  0.7299506600000000,  0.0634784700000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.8848070000000000,  0.7700493400000000,  0.9365215300000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.5972282500000000,  0.3293802500000000,  0.0132448600000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.0972282500000000,  0.1706197500000000,  0.9867551400000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.4027717500000000,  0.8293802500000000,  0.4867551400000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.9027717500000000,  0.6706197500000000,  0.5132448600000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.7061700800000000,  0.2980807500000000,  0.7600202300000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.2061700800000000,  0.2019192500000000,  0.2399797700000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2938299200000000,  0.7980807500000000,  0.7399797700000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.7938299200000000,  0.7019192500000000,  0.2600202300000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.8461371800000000,  0.1053129600000000,  0.1761602400000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.3461371800000000,  0.3946870400000000,  0.8238397600000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.1538628200000000,  0.6053129600000000,  0.3238397600000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.6538628200000000,  0.8946870400000000,  0.6761602400000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.9796389400000000,  0.4956403300000000,  0.9899875600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.4796389400000000,  0.0043596700000000,  0.0100124400000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.0203610600000000,  0.9956403300000000,  0.5100124400000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.5203610600000000,  0.5043596700000000,  0.4899875600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.5254413500000000,  0.4143806200000000,  0.2373559500000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.0254413500000000,  0.0856193800000000,  0.7626440500000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.4745586500000000,  0.9143806200000000,  0.2626440500000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.9745586500000000,  0.5856193800000000,  0.7373559500000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.8685056600000000,  0.4286704700000000,  0.3637446100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.6314943400000000,  0.5713295300000000,  0.8637446100000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.1314943400000000,  0.9286704700000000,  0.1362553900000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.3685056600000000,  0.0713295300000000,  0.6362553900000000 ]
  mass: 32.065000
- symbol: Rb # 29
  coordinates: [  0.9360458400000000,  0.1828063800000000,  0.3800773100000000 ]
  mass: 85.467800
- symbol: Rb # 30
  coordinates: [  0.9708725600000000,  0.8364164200000000,  0.6880817700000000 ]
  mass: 85.467800
- symbol: Rb # 31
  coordinates: [  0.4708725600000000,  0.6635835800000000,  0.3119182300000000 ]
  mass: 85.467800
- symbol: Rb # 32
  coordinates: [  0.0291274400000000,  0.3364164200000000,  0.8119182300000000 ]
  mass: 85.467800
- symbol: Rb # 33
  coordinates: [  0.5291274400000000,  0.1635835800000000,  0.1880817700000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.7238916000000000,  0.8633410900000000,  0.4381022800000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.2238916000000000,  0.6366589100000000,  0.5618977200000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.2761084000000000,  0.3633410900000000,  0.0618977200000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.8514691100000000,  0.4279000600000000,  0.5876085400000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.3514691100000000,  0.0720999400000000,  0.4123914600000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.1485308900000000,  0.9279000600000000,  0.9123914600000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.6485308900000000,  0.5720999400000000,  0.0876085400000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.8579333600000000,  0.3484994900000000,  0.1462518500000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.3579333600000000,  0.1515005100000000,  0.8537481500000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.1420666400000000,  0.8484994900000000,  0.3537481500000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.6420666400000000,  0.6515005100000000,  0.6462518500000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.7761084000000000,  0.1366589100000000,  0.9381022800000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.7530234300000000,  0.8854864099999999,  0.1248538100000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.0639541600000000,  0.6828063800000000,  0.1199226900000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.5639541600000000,  0.8171936200000000,  0.8800773100000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.7469765700000000,  0.1145135900000000,  0.6248538100000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.2469765700000000,  0.3854864100000000,  0.3751461900000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.2530234300000000,  0.6145135900000001,  0.8751461900000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.4360458400000000,  0.3171936200000000,  0.6199226900000000 ]
  mass: 85.467800
- symbol: Sn # 53
  coordinates: [  0.8787282900000000,  0.6037348100000000,  0.8819014200000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.9220997300000000,  0.6087551500000000,  0.3649806000000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.4220997300000000,  0.8912448500000000,  0.6350194000000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.0779002700000000,  0.1087551500000000,  0.1350194000000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.5779002700000000,  0.3912448500000000,  0.8649806000000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.6212717100000000,  0.3962651900000000,  0.3819014200000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.1212717100000000,  0.1037348100000000,  0.6180985800000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.3787282900000000,  0.8962651900000000,  0.1180985800000000 ]
  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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60

Citation

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 References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

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