Materials id 561641 / Cs2Sn(AuS2)2 / Fddd (70)

Phonon band structure

../../_images/mp-561641-band.png

Phonon DOS

../../_images/mp-561641-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561641-tprops.png

POSCAR.yaml

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

lattice:
- [     6.1236036800000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.1428531599999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    24.2822918399999992 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6822835500000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0677164500000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8177164500000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9322835500000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1822835500000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5677164500000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3177164500000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4322835500000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1822835500000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5677164500000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3177164500000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4322835500000000 ]
  mass: 132.905452
- symbol: Cs # 13
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6822835500000000 ]
  mass: 132.905452
- symbol: Cs # 14
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0677164500000000 ]
  mass: 132.905452
- symbol: Cs # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8177164500000000 ]
  mass: 132.905452
- symbol: Cs # 16
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9322835500000000 ]
  mass: 132.905452
- symbol: Sn # 17
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 118.710000
- symbol: Sn # 18
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 19
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 20
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 21
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 23
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 118.710000
- symbol: Sn # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Au # 25
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9362696600000000 ]
  mass: 196.966569
- symbol: Au # 26
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6862696600000000 ]
  mass: 196.966569
- symbol: Au # 27
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8137303400000000 ]
  mass: 196.966569
- symbol: Au # 28
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0637303400000000 ]
  mass: 196.966569
- symbol: Au # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4362696600000000 ]
  mass: 196.966569
- symbol: Au # 30
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1862696600000000 ]
  mass: 196.966569
- symbol: Au # 31
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.3137303400000000 ]
  mass: 196.966569
- symbol: Au # 32
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5637303400000000 ]
  mass: 196.966569
- symbol: Au # 33
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4362696600000000 ]
  mass: 196.966569
- symbol: Au # 34
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1862696600000000 ]
  mass: 196.966569
- symbol: Au # 35
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.3137303400000000 ]
  mass: 196.966569
- symbol: Au # 36
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5637303400000000 ]
  mass: 196.966569
- symbol: Au # 37
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9362696600000000 ]
  mass: 196.966569
- symbol: Au # 38
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6862696600000000 ]
  mass: 196.966569
- symbol: Au # 39
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.8137303400000000 ]
  mass: 196.966569
- symbol: Au # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0637303400000000 ]
  mass: 196.966569
- symbol: S  # 41
  coordinates: [  0.7112007600000000,  0.6031960000000000,  0.9399253800000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.0387992400000000,  0.8531960000000000,  0.6899253800000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.2887992400000000,  0.6031960000000000,  0.0600746200000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.4612007600000000,  0.6468040000000000,  0.6899253800000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.4612007600000000,  0.8531960000000000,  0.8100746200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0387992400000000,  0.6468040000000000,  0.8100746200000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.7112007600000000,  0.3968040000000000,  0.0600746200000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.2887992400000000,  0.3968040000000000,  0.9399253800000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.7112007600000000,  0.1031960000000000,  0.4399253800000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.0387992400000000,  0.3531960000000000,  0.1899253800000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.2887992400000000,  0.1031960000000000,  0.5600746200000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.4612007600000000,  0.1468040000000000,  0.1899253800000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.4612007600000000,  0.3531960000000000,  0.3100746200000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.0387992400000000,  0.1468040000000000,  0.3100746200000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.7112007600000000,  0.8968040000000000,  0.5600746200000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.2887992400000000,  0.8968040000000000,  0.4399253800000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2112007600000000,  0.6031960000000000,  0.4399253800000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.5387992400000000,  0.8531960000000000,  0.1899253800000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.7887992400000000,  0.6031960000000000,  0.5600746200000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.9612007600000000,  0.6468040000000000,  0.1899253800000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.9612007600000000,  0.8531960000000000,  0.3100746200000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.5387992400000000,  0.6468040000000000,  0.3100746200000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.2112007600000000,  0.3968040000000000,  0.5600746200000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.7887992400000000,  0.3968040000000000,  0.4399253800000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.2112007600000000,  0.1031960000000000,  0.9399253800000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.5387992400000000,  0.3531960000000000,  0.6899253800000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.7887992400000000,  0.1031960000000000,  0.0600746200000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.9612007600000000,  0.1468040000000000,  0.6899253800000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.9612007600000000,  0.3531960000000000,  0.8100746200000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.5387992400000000,  0.1468040000000000,  0.8100746200000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.2112007600000000,  0.8968040000000000,  0.0600746200000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.7887992400000000,  0.8968040000000000,  0.9399253800000000 ]
  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
- 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.

license