Materials id 558883 / Y3Si2ClO8 / Pnma (62)

Phonon band structure

../../_images/mp-558883-band.png

Phonon DOS

../../_images/mp-558883-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558883-tprops.png

POSCAR.yaml

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

lattice:
- [     6.8327347899999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.6540556700000018,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.1550751600000000 ] # c
points:
- symbol: Y  # 1
  coordinates: [  0.9873004500000000,  0.9087801400000000,  0.8727497300000000 ]
  mass: 88.905850
- symbol: Y  # 2
  coordinates: [  0.0126995500000000,  0.4087801400000000,  0.1272502700000000 ]
  mass: 88.905850
- symbol: Y  # 3
  coordinates: [  0.4873004500000000,  0.5912198600000000,  0.6272502700000000 ]
  mass: 88.905850
- symbol: Y  # 4
  coordinates: [  0.2915845500000000,  0.2500000000000000,  0.8859712300000000 ]
  mass: 88.905850
- symbol: Y  # 5
  coordinates: [  0.0126995500000000,  0.0912198600000000,  0.1272502700000000 ]
  mass: 88.905850
- symbol: Y  # 6
  coordinates: [  0.4873004500000000,  0.9087801400000000,  0.6272502700000000 ]
  mass: 88.905850
- symbol: Y  # 7
  coordinates: [  0.5126995500000000,  0.0912198600000000,  0.3727497300000000 ]
  mass: 88.905850
- symbol: Y  # 8
  coordinates: [  0.5126995500000000,  0.4087801400000000,  0.3727497300000000 ]
  mass: 88.905850
- symbol: Y  # 9
  coordinates: [  0.2084154500000000,  0.7500000000000000,  0.3859712300000000 ]
  mass: 88.905850
- symbol: Y  # 10
  coordinates: [  0.7084154499999999,  0.7500000000000000,  0.1140287700000000 ]
  mass: 88.905850
- symbol: Y  # 11
  coordinates: [  0.7915845500000001,  0.2500000000000000,  0.6140287700000000 ]
  mass: 88.905850
- symbol: Y  # 12
  coordinates: [  0.9873004500000000,  0.5912198600000000,  0.8727497300000000 ]
  mass: 88.905850
- symbol: Si # 13
  coordinates: [  0.0216546700000000,  0.0997328100000000,  0.6222625500000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.4783453300000000,  0.9002671900000000,  0.1222625500000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.9783453300000000,  0.9002671900000000,  0.3777374500000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0216546700000000,  0.4002671900000000,  0.6222625500000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.5216546700000000,  0.4002671900000000,  0.8777374500000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.9783453300000000,  0.5997328100000000,  0.3777374500000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.4783453300000000,  0.5997328100000000,  0.1222625500000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.5216546700000000,  0.0997328100000000,  0.8777374500000000 ]
  mass: 28.085500
- symbol: Cl # 21
  coordinates: [  0.4553467100000000,  0.7500000000000000,  0.7419857500000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.9553467100000000,  0.7500000000000000,  0.7580142500000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.0446532900000000,  0.2500000000000000,  0.2419857500000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.5446532900000000,  0.2500000000000000,  0.2580142500000000 ]
  mass: 35.453000
- symbol: O  # 25
  coordinates: [  0.1703528500000000,  0.6189971700000000,  0.5322055000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6960799900000000,  0.0949916200000000,  0.0554515000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4896358800000000,  0.9702136500000000,  0.2921973500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6960799900000000,  0.4050083800000000,  0.0554515000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4691714000000000,  0.6765015800000000,  0.2790519400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3039200100000000,  0.9050083799999999,  0.9445485000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8039200100000000,  0.5949916200000001,  0.5554515000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0308286000000000,  0.1765015800000000,  0.7790519400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5103641200000000,  0.0297863500000000,  0.7078026500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8296471500000000,  0.1189971700000000,  0.4677945000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9691714000000000,  0.8234984200000000,  0.2209480600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3296471500000000,  0.3810028300000000,  0.0322055000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0103641200000000,  0.0297863500000000,  0.7921973500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0308286000000000,  0.3234984200000000,  0.7790519400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6703528500000000,  0.8810028300000000,  0.9677945000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5103641200000000,  0.4702136500000000,  0.7078026500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4896358800000000,  0.5297863500000000,  0.2921973500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8296471500000000,  0.3810028300000000,  0.4677945000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5308286000000000,  0.1765015800000000,  0.7209480600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9896358800000000,  0.5297863500000000,  0.2078026500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4691714000000000,  0.8234984200000000,  0.2790519400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5308286000000000,  0.3234984200000000,  0.7209480600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0103641200000000,  0.4702136500000000,  0.7921973500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9691714000000000,  0.6765015800000000,  0.2209480600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1960799900000000,  0.0949916200000000,  0.4445485000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1960799900000000,  0.4050083800000000,  0.4445485000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9896358800000000,  0.9702136500000000,  0.2078026500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8039200100000000,  0.9050083799999999,  0.5554515000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3039200100000000,  0.5949916200000001,  0.9445485000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3296471500000000,  0.1189971700000000,  0.0322055000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6703528500000000,  0.6189971700000000,  0.9677945000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1703528500000000,  0.8810028300000000,  0.5322055000000000 ]
  mass: 15.999400
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 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.

license