Materials id 18377 / ZnS / R3m (160)

Phonon band structure

../../_images/mp-18377-band.png

Phonon DOS

../../_images/mp-18377-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18377-tprops.png

POSCAR.yaml

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

lattice:
- [     3.7848241499999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.8924120799999999,     3.2777538700000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    92.8699146200000030 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9914575300000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9580688800000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9247755400000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8913867400000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8580916800000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8247018100000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7914092200000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7580190200000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7247250800000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6914264300000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3247908600000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2914022100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2581088700000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2247200700000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1914250100000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1580351400000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1247425600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0913523500000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0580584100000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0247597700000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6581241900000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6247355500000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5914422000000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5580534100000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5247583500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4913684700000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4580758900000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4246856900000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3913917500000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3580931000000000 ]
  mass: 32.065000
- symbol: Zn # 31
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9664449100000000 ]
  mass: 65.409000
- symbol: Zn # 32
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9331167700000000 ]
  mass: 65.409000
- symbol: Zn # 33
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8997647600000001 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8664334500000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8330809700000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7997477200000001 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7663998200000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7330546000000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6997585300000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9998032300000000 ]
  mass: 65.409000
- symbol: Zn # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2997782400000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2664501000000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2330981000000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1997667800000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1664143000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1330810500000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0997331500000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0663879300000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0330918600000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3331365700000000 ]
  mass: 65.409000
- symbol: Zn # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6331115700000000 ]
  mass: 65.409000
- symbol: Zn # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5997834300000000 ]
  mass: 65.409000
- symbol: Zn # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5664314300000000 ]
  mass: 65.409000
- symbol: Zn # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5331001200000000 ]
  mass: 65.409000
- symbol: Zn # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4997476400000000 ]
  mass: 65.409000
- symbol: Zn # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4664143800000000 ]
  mass: 65.409000
- symbol: Zn # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4330664800000000 ]
  mass: 65.409000
- symbol: Zn # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3997212700000000 ]
  mass: 65.409000
- symbol: Zn # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3664251900000000 ]
  mass: 65.409000
- symbol: Zn # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6664698999999999 ]
  mass: 65.409000
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

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