P3m1 (156)¶

Date page updated: 2018-4-17
Space group type: P3m1 (156) / P 3 -2”
Number of formula units (Z): 36
Phonon raw data: mp-571286-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-571286/
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:
- [     3.0806711800000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.5403355800000000,     2.6679395000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    90.6795545300000043 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8333325499999999 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3889041600000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0833703800000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5833310300000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6388782700000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7222119500000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1944500800000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6944633700000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2222373600000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8611293500000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3333676800000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9722092200000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4722388100000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3611167100000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1667017000000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8055451500000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5277888500000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8888779700000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9444616000000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000373700000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7777966500000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4444509500000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2777832100000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9166650100000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0555737600000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6111291200000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3055705100000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1389048700000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6666658400000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4167016100000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9999955000000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1111182100000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5555425100000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500344200000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7499995000000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0277913100000000 ]
  mass: 28.085500
- symbol: C  # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2569489500000000 ]
  mass: 12.010700
- symbol: C  # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7291056000000000 ]
  mass: 12.010700
- symbol: C  # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6180437700000000 ]
  mass: 12.010700
- symbol: C  # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4236161200000000 ]
  mass: 12.010700
- symbol: C  # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5347085700000000 ]
  mass: 12.010700
- symbol: C  # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8680437000000000 ]
  mass: 12.010700
- symbol: C  # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5902947000000000 ]
  mass: 12.010700
- symbol: C  # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1736161000000000 ]
  mass: 12.010700
- symbol: C  # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5624365800000000 ]
  mass: 12.010700
- symbol: C  # 46
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7013777700000000 ]
  mass: 12.010700
- symbol: C  # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8957714100000000 ]
  mass: 12.010700
- symbol: C  # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2846767500000000 ]
  mass: 12.010700
- symbol: C  # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0902843100000000 ]
  mass: 12.010700
- symbol: C  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2013436000000000 ]
  mass: 12.010700
- symbol: C  # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4792017700000000 ]
  mass: 12.010700
- symbol: C  # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1180114500000000 ]
  mass: 12.010700
- symbol: C  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9236280100000001 ]
  mass: 12.010700
- symbol: C  # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0069636200000000 ]
  mass: 12.010700
- symbol: C  # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7569626500000000 ]
  mass: 12.010700
- symbol: C  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8124386900000000 ]
  mass: 12.010700
- symbol: C  # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3680103500000000 ]
  mass: 12.010700
- symbol: C  # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9513759800000000 ]
  mass: 12.010700
- symbol: C  # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1458677700000000 ]
  mass: 12.010700
- symbol: C  # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3958675100000000 ]
  mass: 12.010700
- symbol: C  # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6457720000000000 ]
  mass: 12.010700
- symbol: C  # 62
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8402957400000000 ]
  mass: 12.010700
- symbol: C  # 63
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5069478300000000 ]
  mass: 12.010700
- symbol: C  # 64
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3402821900000000 ]
  mass: 12.010700
- symbol: C  # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0625370300000000 ]
  mass: 12.010700
- symbol: C  # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2292004100000000 ]
  mass: 12.010700
- symbol: C  # 67
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6736292000000000 ]
  mass: 12.010700
- symbol: C  # 68
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4513442900000000 ]
  mass: 12.010700
- symbol: C  # 69
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7847109600000000 ]
  mass: 12.010700
- symbol: C  # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9791036900000000 ]
  mass: 12.010700
- symbol: C  # 71
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0346806900000000 ]
  mass: 12.010700
- symbol: C  # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3125337300000000 ]
  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
- 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.