Materials id 560789 / SbI(ClF3)2 / Cmce (64)

Phonon band structure

../../_images/mp-560789-band.png

Phonon DOS

../../_images/mp-560789-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560789-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5872297300000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.0665247600000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.0382751500000005 ] # c
points:
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  coordinates: [  0.5000000000000000,  0.7932298200000000,  0.9409181800000000 ]
  mass: 121.760000
- symbol: Sb # 2
  coordinates: [  0.5000000000000000,  0.7067701800000000,  0.4409181800000000 ]
  mass: 121.760000
- symbol: Sb # 3
  coordinates: [  0.5000000000000000,  0.2932298200000000,  0.5590818200000000 ]
  mass: 121.760000
- symbol: Sb # 4
  coordinates: [  0.5000000000000000,  0.2067701800000000,  0.0590818200000000 ]
  mass: 121.760000
- symbol: Sb # 5
  coordinates: [  0.0000000000000000,  0.2932298200000000,  0.9409181800000000 ]
  mass: 121.760000
- symbol: Sb # 6
  coordinates: [  0.0000000000000000,  0.2067701800000000,  0.4409181800000000 ]
  mass: 121.760000
- symbol: Sb # 7
  coordinates: [  0.0000000000000000,  0.7932298200000000,  0.5590818200000000 ]
  mass: 121.760000
- symbol: Sb # 8
  coordinates: [  0.0000000000000000,  0.7067701800000000,  0.0590818200000000 ]
  mass: 121.760000
- symbol: I  # 9
  coordinates: [  0.2500000000000000,  0.0918106200000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: I  # 10
  coordinates: [  0.7500000000000000,  0.9081893800000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 11
  coordinates: [  0.7500000000000000,  0.0918106200000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: I  # 12
  coordinates: [  0.2500000000000000,  0.9081893800000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 13
  coordinates: [  0.7500000000000000,  0.5918106200000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: I  # 14
  coordinates: [  0.2500000000000000,  0.4081893800000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 15
  coordinates: [  0.2500000000000000,  0.5918106200000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: I  # 16
  coordinates: [  0.7500000000000000,  0.4081893800000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: Cl # 17
  coordinates: [  0.1617743000000000,  0.9665965800000000,  0.8607703900000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.6617743000000000,  0.9665965800000000,  0.6392296100000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.8382257000000000,  0.0334034200000000,  0.1392296100000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.1617743000000000,  0.0334034200000000,  0.1392296100000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.3382257000000000,  0.0334034200000000,  0.3607703900000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.6617743000000000,  0.0334034200000000,  0.3607703900000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.3382257000000000,  0.9665965800000000,  0.6392296100000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.8382257000000000,  0.9665965800000000,  0.8607703900000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.6617743000000000,  0.4665965800000000,  0.8607703900000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.1617743000000000,  0.4665965800000000,  0.6392296100000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.3382257000000000,  0.5334034200000000,  0.1392296100000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.6617743000000000,  0.5334034200000000,  0.1392296100000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.8382257000000000,  0.5334034200000000,  0.3607703900000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1617743000000000,  0.5334034200000000,  0.3607703900000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.8382257000000000,  0.4665965800000000,  0.6392296100000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.3382257000000000,  0.4665965800000000,  0.8607703900000000 ]
  mass: 35.453000
- symbol: F  # 33
  coordinates: [  0.3729982800000000,  0.7613333200000000,  0.3454349400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.5000000000000000,  0.5712499200000000,  0.3677149500000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.5000000000000000,  0.4287500800000000,  0.6322850500000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.3729982800000000,  0.2613333200000000,  0.1545650600000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.3702494700000000,  0.6586408600000000,  0.5303206900000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.5000000000000000,  0.3494470300000000,  0.9966438500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5000000000000000,  0.9287500800000000,  0.8677149500000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.5000000000000000,  0.0712499200000000,  0.1322850500000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.6270017200000000,  0.7613333200000000,  0.3454349400000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.3702494700000000,  0.3413591400000000,  0.4696793100000000 ]
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- symbol: F  # 43
  coordinates: [  0.3729982800000000,  0.7386666800000000,  0.8454349400000000 ]
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- symbol: F  # 44
  coordinates: [  0.6297505300000000,  0.3413591400000000,  0.4696793100000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.3702494700000000,  0.1586408600000000,  0.9696793100000000 ]
  mass: 18.998403
- symbol: F  # 46
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- symbol: F  # 47
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- symbol: F  # 48
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- symbol: F  # 49
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- symbol: F  # 50
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  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.6270017200000000,  0.2613333200000000,  0.1545650600000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.5000000000000000,  0.6505529700000000,  0.0033561500000000 ]
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- symbol: F  # 53
  coordinates: [  0.6297505300000000,  0.6586408600000000,  0.5303206900000000 ]
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- symbol: F  # 54
  coordinates: [  0.6297505300000000,  0.8413591400000000,  0.0303206900000000 ]
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- symbol: F  # 55
  coordinates: [  0.3702494700000000,  0.8413591400000000,  0.0303206900000000 ]
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- symbol: F  # 56
  coordinates: [  0.5000000000000000,  0.8494470300000000,  0.5033561500000000 ]
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- symbol: F  # 57
  coordinates: [  0.8729982800000000,  0.2613333200000000,  0.3454349400000000 ]
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- symbol: F  # 58
  coordinates: [  0.0000000000000000,  0.0712499200000000,  0.3677149500000000 ]
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- symbol: F  # 59
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- symbol: F  # 60
  coordinates: [  0.8729982800000000,  0.7613333200000000,  0.1545650600000000 ]
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- symbol: F  # 61
  coordinates: [  0.8702494700000000,  0.1586408600000000,  0.5303206900000000 ]
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- symbol: F  # 62
  coordinates: [  0.0000000000000000,  0.8494470300000000,  0.9966438500000000 ]
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- symbol: F  # 63
  coordinates: [  0.0000000000000000,  0.4287500800000000,  0.8677149500000000 ]
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- symbol: F  # 64
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  coordinates: [  0.1297505300000000,  0.6586408600000000,  0.9696793100000000 ]
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  coordinates: [  0.1270017200000000,  0.7386666800000000,  0.6545650600000000 ]
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  coordinates: [  0.1270017200000000,  0.7613333200000000,  0.1545650600000000 ]
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- symbol: F  # 77
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- symbol: F  # 78
  coordinates: [  0.1297505300000000,  0.3413591400000000,  0.0303206900000000 ]
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- symbol: F  # 79
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- symbol: F  # 80
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  mass: 18.998403
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
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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