Materials id 582680 / ZnS / P3m1 (156)

Phonon band structure

../../_images/mp-582680-band.png

Phonon DOS

../../_images/mp-582680-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-582680-tprops.png

POSCAR.yaml

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

lattice:
- [     3.7861547099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.8930773599999999,     3.2789061600000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,   111.3473094099999940 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1666523900000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9166672500000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3333367800000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3611002400000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1388854200000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9722363000000001 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5555585800000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3888590300000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9444310400000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4444719900000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2777649200000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6666409500000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0278130500000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5277559400000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8889037300000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6111214700000001 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6388822000000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5833692600000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1944207600000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4722281700000000 ]
  mass: 65.409000
- symbol: Zn # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2221913500000000 ]
  mass: 65.409000
- symbol: Zn # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0555833100000000 ]
  mass: 65.409000
- symbol: Zn # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3055796600000000 ]
  mass: 65.409000
- symbol: Zn # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000522000000000 ]
  mass: 65.409000
- symbol: Zn # 25
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1111184500000000 ]
  mass: 65.409000
- symbol: Zn # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8055389800000000 ]
  mass: 65.409000
- symbol: Zn # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7222547100000000 ]
  mass: 65.409000
- symbol: Zn # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0833515800000000 ]
  mass: 65.409000
- symbol: Zn # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7777759900000000 ]
  mass: 65.409000
- symbol: Zn # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6944423400000000 ]
  mass: 65.409000
- symbol: Zn # 31
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166599100000000 ]
  mass: 65.409000
- symbol: Zn # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333415000000000 ]
  mass: 65.409000
- symbol: Zn # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2499587000000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4999936300000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500106400000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8611517600000000 ]
  mass: 65.409000
- symbol: S  # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4652866000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3819216900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7985991099999999 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5208163500000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9374906200000001 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9930978800000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1319421700000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5764180600000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9097260400000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3263946500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1041750400000000 ]
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- symbol: S  # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2152457800000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7153025200000001 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0764077400000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2430158700000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4375201000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0486380400000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6041822400000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4096791100000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8819645400000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1597093500000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2986260200000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6319425800000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8542008500000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6597037000000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8263594399999999 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7708336000000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9652527800000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2707809200000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7430692400000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4930511600000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0208686000000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3541590500000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5485766000000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6874611000000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1874766200000000 ]
  mass: 32.065000
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

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