Materials id 570690 / SiC / R3m (160)

Phonon band structure

../../_images/mp-570690-band.png

Phonon DOS

../../_images/mp-570690-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-570690-tprops.png

POSCAR.yaml

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

lattice:
- [     3.0800974100000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -1.5400487000000000,     2.6674426000000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    68.0318647400000032 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2222257100000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1851744000000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1481415300000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2962510700000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2592637900000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333043200000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1110891800000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0370033600000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0740562100000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5555590400000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5185077299999999 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4814748700000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6295844000000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5925971300000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666376500000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4444225100000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3703367000000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4073895400000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8888923700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8518410600000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8148082000000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9629177400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9259304600000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9999709900000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7777558400000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7036700299999999 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7407228800000000 ]
  mass: 28.085500
- symbol: C  # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0647766700000000 ]
  mass: 12.010700
- symbol: C  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1019145000000000 ]
  mass: 12.010700
- symbol: C  # 30
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3240320100000000 ]
  mass: 12.010700
- symbol: C  # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0278305500000000 ]
  mass: 12.010700
- symbol: C  # 32
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1388618100000000 ]
  mass: 12.010700
- symbol: C  # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500837900000000 ]
  mass: 12.010700
- symbol: C  # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1759997600000000 ]
  mass: 12.010700
- symbol: C  # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2129469600000000 ]
  mass: 12.010700
- symbol: C  # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2870444000000000 ]
  mass: 12.010700
- symbol: C  # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3981100000000000 ]
  mass: 12.010700
- symbol: C  # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4352478300000000 ]
  mass: 12.010700
- symbol: C  # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6573653400000000 ]
  mass: 12.010700
- symbol: C  # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3611638800000000 ]
  mass: 12.010700
- symbol: C  # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4721951500000000 ]
  mass: 12.010700
- symbol: C  # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5834171200000000 ]
  mass: 12.010700
- symbol: C  # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5093330900000000 ]
  mass: 12.010700
- symbol: C  # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5462802900000000 ]
  mass: 12.010700
- symbol: C  # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6203777300000000 ]
  mass: 12.010700
- symbol: C  # 46
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7314433299999999 ]
  mass: 12.010700
- symbol: C  # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7685811600000000 ]
  mass: 12.010700
- symbol: C  # 48
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9906986800000001 ]
  mass: 12.010700
- symbol: C  # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6944972200000000 ]
  mass: 12.010700
- symbol: C  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8055284800000000 ]
  mass: 12.010700
- symbol: C  # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9167504500000000 ]
  mass: 12.010700
- symbol: C  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8426664300000000 ]
  mass: 12.010700
- symbol: C  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8796136300000000 ]
  mass: 12.010700
- symbol: C  # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9537110600000001 ]
  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.

license