Materials id 581601 / ZnS / R3m (160)

Phonon band structure

../../_images/mp-581601-band.png

Phonon DOS

../../_images/mp-581601-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-581601-tprops.png

POSCAR.yaml

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

lattice:
- [     3.7861494200000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.8930747100000000,     3.2789015799999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,   111.3468125400000019 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2499913800000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1388943700000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0555599100000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1666976800000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0833259500000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3055141900000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333272900000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1944604600000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2777578200000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0277973500000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1110817600000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2222266100000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5833247100000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4722277100000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3888932400000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5000310100000001 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4166592800000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6388475300000001 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666606300000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5277937900000000 ]
  mass: 65.409000
- symbol: Zn # 21
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6110911500000000 ]
  mass: 65.409000
- symbol: Zn # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3611306800000000 ]
  mass: 65.409000
- symbol: Zn # 23
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4444151000000000 ]
  mass: 65.409000
- symbol: Zn # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5555599500000000 ]
  mass: 65.409000
- symbol: Zn # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9166580500000000 ]
  mass: 65.409000
- symbol: Zn # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8055610400000000 ]
  mass: 65.409000
- symbol: Zn # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7222265700000000 ]
  mass: 65.409000
- symbol: Zn # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8333643500000000 ]
  mass: 65.409000
- symbol: Zn # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7499926200000000 ]
  mass: 65.409000
- symbol: Zn # 30
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9721808600000000 ]
  mass: 65.409000
- symbol: Zn # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9999939600000000 ]
  mass: 65.409000
- symbol: Zn # 32
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8611271300000000 ]
  mass: 65.409000
- symbol: Zn # 33
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9444244800000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6944640200000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7777484300000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8888932800000000 ]
  mass: 65.409000
- symbol: S  # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0625028500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2291685100000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2846999400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2014032900000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2569345000000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1180341000000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3124668200000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1736374600000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0347371400000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0902677500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1458769300000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0069766100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3958361800000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5625018500000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6180332700000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5347366200000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5902678300000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4513674400000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6458001600000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5069707900000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3680704700000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4236010800000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4792102700000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3403099400000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7291695200000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8958351800000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9513666100000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8680699500000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9236011600000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7847007700000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9791334900000001 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8403041300000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7014038100000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7569344099999999 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8125436000000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6736432700000000 ]
  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