P3m1 (156)¶

Date page updated: 2018-4-17
Space group type: P3m1 (156) / P 3 -2”
Number of formula units (Z): 27
Phonon raw data: mp-570985-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-570985/

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:
- [     3.0804728199999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.5402364099999999,     2.6677677200000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    68.0174110500000069 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7777648600000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0370591700000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5926210300000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7037234200000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4815197100000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3704171500000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0741189400000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2222545900000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5555610100000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2593155000000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8518619300000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3333575600000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8148230800000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5185148700000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1111119800000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8889214300000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1852146500000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7407179400000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000189900000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1481570300000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4444606300000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9259146900000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6666642400000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2963115200000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4074137500000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6296176800000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9629605600000000 ]
  mass: 28.085500
- symbol: C  # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1943962500000000 ]
  mass: 12.010700
- symbol: C  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4907350000000000 ]
  mass: 12.010700
- symbol: C  # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0833336600000000 ]
  mass: 12.010700
- symbol: C  # 31
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9351034400000000 ]
  mass: 12.010700
- symbol: C  # 32
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0092005800000000 ]
  mass: 12.010700
- symbol: C  # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5648412200000000 ]
  mass: 12.010700
- symbol: C  # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8611426599999999 ]
  mass: 12.010700
- symbol: C  # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5277023700000000 ]
  mass: 12.010700
- symbol: C  # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2315358500000000 ]
  mass: 12.010700
- symbol: C  # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6018368400000000 ]
  mass: 12.010700
- symbol: C  # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3796329400000000 ]
  mass: 12.010700
- symbol: C  # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8981362899999999 ]
  mass: 12.010700
- symbol: C  # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9722478000000000 ]
  mass: 12.010700
- symbol: C  # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7870523400000000 ]
  mass: 12.010700
- symbol: C  # 42
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0463402200000000 ]
  mass: 12.010700
- symbol: C  # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4166017700000000 ]
  mass: 12.010700
- symbol: C  # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3054989800000000 ]
  mass: 12.010700
- symbol: C  # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1203006000000000 ]
  mass: 12.010700
- symbol: C  # 46
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8240040600000000 ]
  mass: 12.010700
- symbol: C  # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6388054900000000 ]
  mass: 12.010700
- symbol: C  # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2685312600000000 ]
  mass: 12.010700
- symbol: C  # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6759442000000000 ]
  mass: 12.010700
- symbol: C  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3426374900000000 ]
  mass: 12.010700
- symbol: C  # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7129388500000000 ]
  mass: 12.010700
- symbol: C  # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7499072400000000 ]
  mass: 12.010700
- symbol: C  # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4537406800000000 ]
  mass: 12.010700
- symbol: C  # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1574439500000000 ]
  mass: 12.010700
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

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.