P3m1 (156)¶

Date page updated: 2018-4-17
Space group type: P3m1 (156) / P 3 -2”
Number of formula units (Z): 28
Phonon raw data: mp-555079-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-555079/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     3.7866999300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.8933499600000001,     3.2793783400000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    86.5757207700000038 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9285198500000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0714172000000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6785645600000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7856973200000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8571158100000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6428531000000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6071429800000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5357148700000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3571605500000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4285780500000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2143330600000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4642880500000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0356766800000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1071802800000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7142741200000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3928677100000000 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3214499000000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2857431400000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1786281800000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8928180700000000 ]
  mass: 65.409000
- symbol: Zn # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9642195099999999 ]
  mass: 65.409000
- symbol: Zn # 22
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8214057000000000 ]
  mass: 65.409000
- symbol: Zn # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9999112300000000 ]
  mass: 65.409000
- symbol: Zn # 24
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4999992500000000 ]
  mass: 65.409000
- symbol: Zn # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1429294100000000 ]
  mass: 65.409000
- symbol: Zn # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5714281400000000 ]
  mass: 65.409000
- symbol: Zn # 27
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7499850300000001 ]
  mass: 65.409000
- symbol: Zn # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500361000000000 ]
  mass: 65.409000
- symbol: S  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7946242400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6517822500000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1875536800000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2946689000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5446448500000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3660868100000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9731428700000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1518502700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5803590500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4732165900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9017412800000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8660393000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6874922200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8303338400000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3303782900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2232569200000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4017961100000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1161546900000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7589143200000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0446515700000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0088485200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0803523400000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2589618600000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6160711200000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7232026900000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9374412900000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5089303200000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4375059900000000 ]
  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

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.