acd (142)¶

Date page updated: 2018-4-17
Space group type: I4_1/acd (142) / I 4bw 2aw -1bw
Number of formula units (Z): 32
Phonon raw data: mp-11055-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-11055/

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:
- [    11.9446713700000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.9446713700000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.5928750299999983 ] # c
points:
- symbol: Sn # 1
  coordinates: [  0.3935480800000000,  0.0620593000000000,  0.8033237800000000 ]
  mass: 118.710000
- symbol: Sn # 2
  coordinates: [  0.0620593000000000,  0.3935480800000000,  0.6966762200000000 ]
  mass: 118.710000
- symbol: Sn # 3
  coordinates: [  0.9379407000000000,  0.6064519200000000,  0.6966762200000000 ]
  mass: 118.710000
- symbol: Sn # 4
  coordinates: [  0.1064519200000000,  0.0620593000000000,  0.4466762200000000 ]
  mass: 118.710000
- symbol: Sn # 5
  coordinates: [  0.8935480800000000,  0.9379407000000000,  0.4466762200000000 ]
  mass: 118.710000
- symbol: Sn # 6
  coordinates: [  0.5620593000000000,  0.6064519200000000,  0.5533237800000000 ]
  mass: 118.710000
- symbol: Sn # 7
  coordinates: [  0.4379407000000000,  0.3935480800000000,  0.5533237800000000 ]
  mass: 118.710000
- symbol: Sn # 8
  coordinates: [  0.6064519200000000,  0.9379407000000000,  0.8033237800000000 ]
  mass: 118.710000
- symbol: Sn # 9
  coordinates: [  0.6064519200000000,  0.4379407000000000,  0.4466762200000000 ]
  mass: 118.710000
- symbol: Sn # 10
  coordinates: [  0.9379407000000000,  0.1064519200000000,  0.5533237800000000 ]
  mass: 118.710000
- symbol: Sn # 11
  coordinates: [  0.0620593000000000,  0.8935480800000000,  0.5533237800000000 ]
  mass: 118.710000
- symbol: Sn # 12
  coordinates: [  0.8935480800000000,  0.4379407000000000,  0.8033237800000000 ]
  mass: 118.710000
- symbol: Sn # 13
  coordinates: [  0.1064519200000000,  0.5620593000000000,  0.8033237800000000 ]
  mass: 118.710000
- symbol: Sn # 14
  coordinates: [  0.4379407000000000,  0.8935480800000000,  0.6966762200000000 ]
  mass: 118.710000
- symbol: Sn # 15
  coordinates: [  0.5620593000000000,  0.1064519200000000,  0.6966762200000000 ]
  mass: 118.710000
- symbol: Sn # 16
  coordinates: [  0.3935480800000000,  0.5620593000000000,  0.4466762200000000 ]
  mass: 118.710000
- symbol: Sn # 17
  coordinates: [  0.8935480800000000,  0.5620593000000000,  0.3033237800000000 ]
  mass: 118.710000
- symbol: Sn # 18
  coordinates: [  0.5620593000000000,  0.8935480800000000,  0.1966762200000000 ]
  mass: 118.710000
- symbol: Sn # 19
  coordinates: [  0.4379407000000000,  0.1064519200000000,  0.1966762200000000 ]
  mass: 118.710000
- symbol: Sn # 20
  coordinates: [  0.6064519200000000,  0.5620593000000000,  0.9466762200000000 ]
  mass: 118.710000
- symbol: Sn # 21
  coordinates: [  0.3935480800000000,  0.4379407000000000,  0.9466762200000000 ]
  mass: 118.710000
- symbol: Sn # 22
  coordinates: [  0.0620593000000000,  0.1064519200000000,  0.0533237800000000 ]
  mass: 118.710000
- symbol: Sn # 23
  coordinates: [  0.9379407000000000,  0.8935480800000000,  0.0533237800000000 ]
  mass: 118.710000
- symbol: Sn # 24
  coordinates: [  0.1064519200000000,  0.4379407000000000,  0.3033237800000000 ]
  mass: 118.710000
- symbol: Sn # 25
  coordinates: [  0.1064519200000000,  0.9379407000000000,  0.9466762200000000 ]
  mass: 118.710000
- symbol: Sn # 26
  coordinates: [  0.4379407000000000,  0.6064519200000000,  0.0533237800000000 ]
  mass: 118.710000
- symbol: Sn # 27
  coordinates: [  0.5620593000000000,  0.3935480800000000,  0.0533237800000000 ]
  mass: 118.710000
- symbol: Sn # 28
  coordinates: [  0.3935480800000000,  0.9379407000000000,  0.3033237800000000 ]
  mass: 118.710000
- symbol: Sn # 29
  coordinates: [  0.6064519200000000,  0.0620593000000000,  0.3033237800000000 ]
  mass: 118.710000
- symbol: Sn # 30
  coordinates: [  0.9379407000000000,  0.3935480800000000,  0.1966762200000000 ]
  mass: 118.710000
- symbol: Sn # 31
  coordinates: [  0.0620593000000000,  0.6064519200000000,  0.1966762200000000 ]
  mass: 118.710000
- symbol: Sn # 32
  coordinates: [  0.8935480800000000,  0.0620593000000000,  0.9466762200000000 ]
  mass: 118.710000
- symbol: Cs # 33
  coordinates: [  0.3803902200000000,  0.8803902200000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 34
  coordinates: [  0.8803902200000000,  0.1196097800000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 35
  coordinates: [  0.1196097800000000,  0.8803902200000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 36
  coordinates: [  0.6196097800000000,  0.1196097800000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 37
  coordinates: [  0.6196097800000000,  0.6196097800000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 38
  coordinates: [  0.1196097800000000,  0.3803902200000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 39
  coordinates: [  0.8803902200000000,  0.6196097800000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 40
  coordinates: [  0.3803902200000000,  0.3803902200000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 41
  coordinates: [  0.7500000000000000,  0.3579627000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 42
  coordinates: [  0.3579627000000000,  0.7500000000000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 43
  coordinates: [  0.6420373000000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 44
  coordinates: [  0.2500000000000000,  0.6420373000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 45
  coordinates: [  0.2500000000000000,  0.1420373000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 46
  coordinates: [  0.1420373000000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 47
  coordinates: [  0.8579627000000000,  0.7500000000000000,  0.8750000000000000 ]
  mass: 132.905452
- symbol: Cs # 48
  coordinates: [  0.7500000000000000,  0.8579627000000000,  0.6250000000000000 ]
  mass: 132.905452
- symbol: Cs # 49
  coordinates: [  0.8803902200000000,  0.3803902200000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.3803902200000000,  0.6196097800000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.6196097800000000,  0.3803902200000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.1196097800000000,  0.6196097800000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.1196097800000000,  0.1196097800000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.6196097800000000,  0.8803902200000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.3803902200000000,  0.1196097800000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.8803902200000000,  0.8803902200000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.2500000000000000,  0.8579627000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.8579627000000000,  0.2500000000000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.1420373000000000,  0.7500000000000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.7500000000000000,  0.1420373000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 61
  coordinates: [  0.7500000000000000,  0.6420373000000000,  0.1250000000000000 ]
  mass: 132.905452
- symbol: Cs # 62
  coordinates: [  0.6420373000000000,  0.7500000000000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 63
  coordinates: [  0.3579627000000000,  0.2500000000000000,  0.3750000000000000 ]
  mass: 132.905452
- symbol: Cs # 64
  coordinates: [  0.2500000000000000,  0.3579627000000000,  0.1250000000000000 ]
  mass: 132.905452
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

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.