Materials id 553880 / ZnS / P3m1 (156)

Phonon band structure

../../_images/mp-553880-band.png

Phonon DOS

../../_images/mp-553880-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553880-tprops.png

POSCAR.yaml

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

lattice:
- [     3.7857753299999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.8928876699999999,     3.2785776200000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    80.4376762100000064 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3076448800000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8846243700000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5384504800000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2307338300000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3461451800000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7692457700000001 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0384386500000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1153616500000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9615068000000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8077409500000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1922285700000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2692227900000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9230628200000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5769517800000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1538036600000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4230466500000000 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4615475000000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9999329400000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6923150300000001 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8461781700000000 ]
  mass: 65.409000
- symbol: Zn # 21
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7307417700000000 ]
  mass: 65.409000
- symbol: Zn # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0769283100000000 ]
  mass: 65.409000
- symbol: Zn # 23
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3846349400000000 ]
  mass: 65.409000
- symbol: Zn # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000326800000000 ]
  mass: 65.409000
- symbol: Zn # 25
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6154404500000000 ]
  mass: 65.409000
- symbol: Zn # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6538745000000000 ]
  mass: 65.409000
- symbol: S  # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9711198200000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2404016900000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3172698100000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6634893900000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7789170100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2018562800000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2788316000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3942376800000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9326792699999999 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0865372200000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5480760700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8942374500000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1249771300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7019279600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0481070100000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5096392000000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0095610500000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8173520500000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1634160000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7403685300000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5866191200000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8557959200000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4712130200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4326715300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6250495500000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3558134700000000 ]
  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

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