Materials id 553973 / GeS2 / Fdd2 (43)

Phonon band structure

../../_images/mp-553973-band.png

Phonon DOS

../../_images/mp-553973-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553973-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6594736999999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    22.4546403400000010,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.0029763400000000 ] # c
points:
- symbol: Ge # 1
  coordinates: [  0.8741463000000000,  0.8620127500000000,  0.2468620200000000 ]
  mass: 72.640000
- symbol: Ge # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2585770200000000 ]
  mass: 72.640000
- symbol: Ge # 3
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0085770200000000 ]
  mass: 72.640000
- symbol: Ge # 4
  coordinates: [  0.1258537000000000,  0.6379872500000000,  0.7468620200000000 ]
  mass: 72.640000
- symbol: Ge # 5
  coordinates: [  0.3758537000000000,  0.1120127500000000,  0.4968620200000000 ]
  mass: 72.640000
- symbol: Ge # 6
  coordinates: [  0.1241463000000000,  0.8879872500000000,  0.9968620200000000 ]
  mass: 72.640000
- symbol: Ge # 7
  coordinates: [  0.8741463000000000,  0.3620127500000000,  0.7468620200000000 ]
  mass: 72.640000
- symbol: Ge # 8
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7585770200000000 ]
  mass: 72.640000
- symbol: Ge # 9
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5085770200000000 ]
  mass: 72.640000
- symbol: Ge # 10
  coordinates: [  0.1258537000000000,  0.1379872500000000,  0.2468620200000000 ]
  mass: 72.640000
- symbol: Ge # 11
  coordinates: [  0.3758537000000000,  0.6120127500000000,  0.9968620200000000 ]
  mass: 72.640000
- symbol: Ge # 12
  coordinates: [  0.1241463000000000,  0.3879872500000000,  0.4968620200000000 ]
  mass: 72.640000
- symbol: Ge # 13
  coordinates: [  0.3741463000000000,  0.8620127500000000,  0.7468620200000000 ]
  mass: 72.640000
- symbol: Ge # 14
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7585770200000000 ]
  mass: 72.640000
- symbol: Ge # 15
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5085770200000000 ]
  mass: 72.640000
- symbol: Ge # 16
  coordinates: [  0.6258537000000000,  0.6379872500000000,  0.2468620200000000 ]
  mass: 72.640000
- symbol: Ge # 17
  coordinates: [  0.8758537000000000,  0.1120127500000000,  0.9968620200000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.6241463000000000,  0.8879872500000000,  0.4968620200000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.3741463000000000,  0.3620127500000000,  0.2468620200000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2585770200000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0085770200000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.6258537000000000,  0.1379872500000000,  0.7468620200000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.8758537000000000,  0.6120127500000000,  0.4968620200000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.6241463000000000,  0.3879872500000000,  0.9968620200000000 ]
  mass: 72.640000
- symbol: S  # 25
  coordinates: [  0.6610099800000000,  0.9795699300000000,  0.5993262100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.4382199600000000,  0.8718863600000000,  0.4487550500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.9110099800000000,  0.7704300700000000,  0.3493262100000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2972899600000000,  0.6754326899999999,  0.2048942500000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.0617800400000000,  0.6281136400000000,  0.4487550500000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0472899600000000,  0.0745673100000000,  0.4548942500000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5889900200000000,  0.7295699300000000,  0.3493262100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.3389900200000000,  0.0204300700000000,  0.5993262100000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.2027100400000000,  0.8245673100000001,  0.2048942500000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8117800400000000,  0.1218863600000000,  0.6987550500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.1882199600000000,  0.8781136400000000,  0.6987550500000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9527100400000000,  0.9254326899999999,  0.4548942500000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.6610099800000000,  0.4795699300000000,  0.0993262100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4382199600000000,  0.3718863600000000,  0.9487550500000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.9110099800000000,  0.2704300700000000,  0.8493262100000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.2972899600000000,  0.1754326900000000,  0.7048942500000001 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0617800400000000,  0.1281136400000000,  0.9487550500000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.0472899600000000,  0.5745673100000001,  0.9548942500000001 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.5889900200000000,  0.2295699300000000,  0.8493262100000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.3389900200000000,  0.5204300700000000,  0.0993262100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.2027100400000000,  0.3245673100000000,  0.7048942500000001 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.8117800400000000,  0.6218863600000000,  0.1987550500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.1882199600000000,  0.3781136400000000,  0.1987550500000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.9527100400000000,  0.4254326900000000,  0.9548942500000001 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.1610099800000000,  0.9795699300000000,  0.0993262100000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.9382199600000000,  0.8718863600000000,  0.9487550500000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.4110099800000000,  0.7704300700000000,  0.8493262100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7972899600000000,  0.6754326899999999,  0.7048942500000001 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.5617800400000000,  0.6281136400000000,  0.9487550500000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.5472899600000000,  0.0745673100000000,  0.9548942500000001 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.0889900200000000,  0.7295699300000000,  0.8493262100000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.8389900200000000,  0.0204300700000000,  0.0993262100000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.7027100400000000,  0.8245673100000001,  0.7048942500000001 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.3117800400000000,  0.1218863600000000,  0.1987550500000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.6882199600000000,  0.8781136400000000,  0.1987550500000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.4527100400000000,  0.9254326899999999,  0.9548942500000001 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.1610099800000000,  0.4795699300000000,  0.5993262100000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.9382199600000000,  0.3718863600000000,  0.4487550500000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.4110099800000000,  0.2704300700000000,  0.3493262100000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.7972899600000000,  0.1754326900000000,  0.2048942500000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.5617800400000000,  0.1281136400000000,  0.4487550500000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.5472899600000000,  0.5745673100000001,  0.4548942500000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.0889900200000000,  0.2295699300000000,  0.3493262100000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.8389900200000000,  0.5204300700000000,  0.5993262100000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.7027100400000000,  0.3245673100000000,  0.2048942500000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.3117800400000000,  0.6218863600000000,  0.6987550500000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.6882199600000000,  0.3781136400000000,  0.6987550500000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.4527100400000000,  0.4254326900000000,  0.4548942500000000 ]
  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