Materials id 23622 / Sm3Si2ClO8 / Pnma (62)

Phonon band structure

../../_images/mp-23622-band.png

Phonon DOS

../../_images/mp-23622-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23622-tprops.png

POSCAR.yaml

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

lattice:
- [     7.0067259499999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.9266678299999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.2347181100000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4874751600000000,  0.4697681200000000,  0.2123502500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0125248400000000,  0.5302318800000000,  0.7123502500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9874751600000000,  0.0302318800000000,  0.2876497500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5125248400000000,  0.9697681200000000,  0.7876497500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5125248400000000,  0.5302318800000000,  0.7876497500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9874751600000000,  0.4697681200000000,  0.2876497500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0125248400000000,  0.9697681200000000,  0.7123502500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4874751600000000,  0.0302318800000000,  0.2123502500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4638504000000000,  0.3248451700000000,  0.2197629100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0361496000000000,  0.6751548300000000,  0.7197629100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9638504000000000,  0.1751548300000000,  0.2802370900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5361496000000000,  0.8248451700000000,  0.7802370900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5361496000000000,  0.6751548300000000,  0.7802370900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9638504000000000,  0.3248451700000000,  0.2802370900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0361496000000000,  0.8248451700000000,  0.7197629100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4638504000000000,  0.1751548300000000,  0.2197629100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3020082400000000,  0.4043710500000000,  0.5508233200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1979917600000000,  0.5956289500000000,  0.0508233200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8020082400000000,  0.0956289500000000,  0.9491766800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6979917600000000,  0.9043710500000000,  0.4491766800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6979917600000000,  0.5956289500000000,  0.4491766800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8020082400000000,  0.4043710500000000,  0.9491766800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1979917600000000,  0.9043710500000000,  0.0508233200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3020082400000000,  0.0956289500000000,  0.5508233200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1619622000000000,  0.1193910700000000,  0.9699548400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3380378000000000,  0.8806089300000000,  0.4699548400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6619621999999999,  0.3806089300000000,  0.5300451600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8380378000000001,  0.6193910700000000,  0.0300451600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8380378000000001,  0.8806089300000000,  0.0300451600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6619621999999999,  0.1193910700000000,  0.5300451600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3380378000000000,  0.6193910700000000,  0.4699548400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1619622000000000,  0.3806089300000000,  0.9699548400000000 ]
  mass: 15.999400
- symbol: Si # 33
  coordinates: [  0.4742725500000000,  0.0999746700000000,  0.3775607900000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.0257274500000000,  0.9000253300000000,  0.8775607900000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.9742725500000000,  0.4000253300000000,  0.1224392100000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.5257274500000000,  0.5999746700000000,  0.6224392100000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.4742725500000000,  0.4000253300000000,  0.3775607900000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.0257274500000000,  0.5999746700000000,  0.8775607900000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.9742725500000000,  0.0999746700000000,  0.1224392100000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.5257274500000000,  0.9000253300000000,  0.6224392100000000 ]
  mass: 28.085500
- symbol: Cl # 41
  coordinates: [  0.4462572700000000,  0.2500000000000000,  0.7549896500000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.0537427300000000,  0.7500000000000000,  0.2549896500000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.9462572700000000,  0.2500000000000000,  0.7450103500000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.5537427300000000,  0.7500000000000000,  0.2450103500000000 ]
  mass: 35.453000
- symbol: Sm # 45
  coordinates: [  0.4835658200000000,  0.4079367300000000,  0.8735428000000000 ]
  mass: 150.360000
- symbol: Sm # 46
  coordinates: [  0.0164341800000000,  0.5920632700000000,  0.3735428000000000 ]
  mass: 150.360000
- symbol: Sm # 47
  coordinates: [  0.9835658200000000,  0.0920632700000000,  0.6264572000000000 ]
  mass: 150.360000
- symbol: Sm # 48
  coordinates: [  0.5164341800000000,  0.9079367300000000,  0.1264572000000000 ]
  mass: 150.360000
- symbol: Sm # 49
  coordinates: [  0.5164341800000000,  0.5920632700000000,  0.1264572000000000 ]
  mass: 150.360000
- symbol: Sm # 50
  coordinates: [  0.9835658200000000,  0.4079367300000000,  0.6264572000000000 ]
  mass: 150.360000
- symbol: Sm # 51
  coordinates: [  0.0164341800000000,  0.9079367300000000,  0.3735428000000000 ]
  mass: 150.360000
- symbol: Sm # 52
  coordinates: [  0.4835658200000000,  0.0920632700000000,  0.8735428000000000 ]
  mass: 150.360000
- symbol: Sm # 53
  coordinates: [  0.7984186400000000,  0.7500000000000000,  0.8851531500000001 ]
  mass: 150.360000
- symbol: Sm # 54
  coordinates: [  0.7015813600000000,  0.2500000000000000,  0.3851531500000000 ]
  mass: 150.360000
- symbol: Sm # 55
  coordinates: [  0.2984186400000000,  0.7500000000000000,  0.6148468499999999 ]
  mass: 150.360000
- symbol: Sm # 56
  coordinates: [  0.2015813600000000,  0.2500000000000000,  0.1148468500000000 ]
  mass: 150.360000
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