Materials id 28772 / SbSCl9 / R-3m (166)

Phonon band structure

../../_images/mp-28772-band.png

Phonon DOS

../../_images/mp-28772-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28772-tprops.png

POSCAR.yaml

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

lattice:
- [    10.7494745999999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.3747372999999996,     9.3093180800000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.2436481400000012 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6326385600000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0340281100000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9659718900000001 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3673614400000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2993052200000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7006947800000000 ]
  mass: 32.065000
- symbol: Cl # 7
  coordinates: [  0.8949491700000000,  0.7898983400000000,  0.0755623900000000 ]
  mass: 35.453000
- symbol: Cl # 8
  coordinates: [  0.4383841600000000,  0.8767683200000000,  0.5911042700000000 ]
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- symbol: Cl # 9
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- symbol: Cl # 10
  coordinates: [  0.2101016600000000,  0.1050508300000000,  0.0755623900000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.8949491700000000,  0.1050508300000000,  0.0755623900000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.1232316800000000,  0.5616158400000000,  0.5911042700000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.8773517400000000,  0.4386758700000000,  0.7575160900000000 ]
  mass: 35.453000
- symbol: Cl # 14
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- symbol: Cl # 15
  coordinates: [  0.4559815900000000,  0.2279908000000000,  0.9091505800000000 ]
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- symbol: Cl # 16
  coordinates: [  0.5613241300000000,  0.4386758700000000,  0.7575160900000000 ]
  mass: 35.453000
- symbol: Cl # 17
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- symbol: Cl # 18
  coordinates: [  0.5613241300000000,  0.1226482600000000,  0.7575160900000000 ]
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- symbol: Cl # 19
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- symbol: Cl # 20
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  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.4735256400000000,  0.2367628100000000,  0.5847467800000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.5700961500000000,  0.4299038500000000,  0.0819198900000000 ]
  mass: 35.453000
- symbol: Cl # 23
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- symbol: Cl # 24
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- symbol: Cl # 25
  coordinates: [  0.5616158400000000,  0.1232316800000000,  0.4088957300000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.1050508300000000,  0.2101016600000000,  0.9244376100000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.1050508300000000,  0.8949491700000000,  0.9244376100000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.8767683200000000,  0.4383841600000000,  0.4088957300000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.5616158400000000,  0.4383841600000000,  0.4088957300000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.7898983400000000,  0.8949491700000000,  0.9244376100000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.5440184100000000,  0.7720092000000000,  0.0908494200000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4386758700000000,  0.5613241300000000,  0.2424839100000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.1226482600000000,  0.5613241300000000,  0.2424839100000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.2279908000000000,  0.7720092000000000,  0.0908494200000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.4386758700000000,  0.8773517400000000,  0.2424839100000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.2279908000000000,  0.4559815900000000,  0.0908494200000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.5264743600000000,  0.7632371900000000,  0.4152532200000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.4299038500000000,  0.5700961500000000,  0.9180801100000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.1401923100000000,  0.5700961500000000,  0.9180801100000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.2367628100000000,  0.7632371900000000,  0.4152532200000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.2367628100000000,  0.4735256400000000,  0.4152532200000000 ]
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- symbol: Cl # 42
  coordinates: [  0.4299038500000000,  0.8598076900000000,  0.9180801100000000 ]
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- symbol: Cl # 43
  coordinates: [  0.2282825100000000,  0.4565650100000000,  0.7422290600000000 ]
  mass: 35.453000
- symbol: Cl # 44
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- symbol: Cl # 45
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  coordinates: [  0.2282825100000000,  0.7717174900000000,  0.7422290600000000 ]
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- symbol: Cl # 48
  coordinates: [  0.4565650100000000,  0.2282825100000000,  0.2577709400000000 ]
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- symbol: Cl # 49
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- symbol: Cl # 50
  coordinates: [  0.1053425300000000,  0.8946574700000000,  0.5758172400000000 ]
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- symbol: Cl # 51
  coordinates: [  0.7893149200000000,  0.8946574700000000,  0.5758172400000000 ]
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- symbol: Cl # 52
  coordinates: [  0.8946574700000000,  0.1053425300000000,  0.4241827600000000 ]
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- symbol: Cl # 53
  coordinates: [  0.1053425300000000,  0.2106850800000000,  0.5758172400000000 ]
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- symbol: Cl # 54
  coordinates: [  0.8946574700000000,  0.7893149200000000,  0.4241827600000000 ]
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- symbol: Cl # 55
  coordinates: [  0.1931410200000000,  0.0965705200000000,  0.7485865600000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.0965705200000000,  0.9034294800000000,  0.2514134400000000 ]
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- symbol: Cl # 57
  coordinates: [  0.8068589800000000,  0.9034294800000000,  0.2514134400000000 ]
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- symbol: Cl # 58
  coordinates: [  0.9034294800000000,  0.0965705200000000,  0.7485865600000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.9034294800000000,  0.8068589800000000,  0.7485865600000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.0965705200000000,  0.1931410200000000,  0.2514134400000000 ]
  mass: 35.453000
- symbol: Sb # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
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- symbol: Sb # 63
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: Sb # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Sb # 65
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: Sb # 66
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 121.760000
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 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