Materials id 9770 / Ag8GeS6 / Pna2_1 (33)

Phonon band structure

../../_images/mp-9770-band.png

Phonon DOS

../../_images/mp-9770-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9770-tprops.png

POSCAR.yaml

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

lattice:
- [    14.9231513499999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.2636420499999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4290263799999998 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.3841697600000000,  0.7804435199999999,  0.1093069400000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.6158302400000000,  0.2195564800000000,  0.6093069400000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.8841697600000000,  0.7195564800000001,  0.1093069400000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.1158302400000000,  0.2804435200000000,  0.6093069400000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.1155531000000000,  0.8484588600000000,  0.3673591900000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.8844469000000000,  0.1515411400000000,  0.8673591899999999 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.6155531000000000,  0.6515411400000000,  0.3673591900000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.3844469000000000,  0.3484588600000000,  0.8673591899999999 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.2404801800000000,  0.7304919800000000,  0.7227925100000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.7595198200000000,  0.2695080200000000,  0.2227925100000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.7404801800000000,  0.7695080200000000,  0.7227925100000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2595198200000000,  0.2304919800000000,  0.2227925100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.1284798000000000,  0.9769825500000000,  0.9776879700000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.8715202000000000,  0.0230174500000000,  0.4776879700000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.6284798000000000,  0.5230174500000000,  0.9776879700000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.3715202000000000,  0.4769825500000000,  0.4776879700000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.5013135000000000,  0.7784975500000000,  0.7292922300000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.4986865000000000,  0.2215024500000000,  0.2292922300000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.0013135000000000,  0.7215024500000000,  0.7292922300000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.9986865000000000,  0.2784975500000000,  0.2292922300000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.3781402300000000,  0.9881814300000000,  0.4824064600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.6218597700000000,  0.0118185700000000,  0.9824064600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.8781402300000000,  0.5118185700000000,  0.4824064600000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.1218597700000000,  0.4881814300000000,  0.9824064600000000 ]
  mass: 32.065000
- symbol: Ge # 25
  coordinates: [  0.1227457500000000,  0.7291091400000000,  0.8517123200000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.8772542500000000,  0.2708908600000000,  0.3517123200000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.6227457500000000,  0.7708908600000000,  0.8517123200000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.3772542500000000,  0.2291091400000000,  0.3517123200000000 ]
  mass: 72.640000
- symbol: Ag # 29
  coordinates: [  0.7797629800000000,  0.9885202000000000,  0.0817422900000000 ]
  mass: 107.868200
- symbol: Ag # 30
  coordinates: [  0.7425725000000000,  0.8517490900000000,  0.4034776700000000 ]
  mass: 107.868200
- symbol: Ag # 31
  coordinates: [  0.2574275000000000,  0.1482509100000000,  0.9034776700000000 ]
  mass: 107.868200
- symbol: Ag # 32
  coordinates: [  0.2425725000000000,  0.6482509100000000,  0.4034776700000000 ]
  mass: 107.868200
- symbol: Ag # 33
  coordinates: [  0.4870825800000000,  0.5161142700000000,  0.1141030900000000 ]
  mass: 107.868200
- symbol: Ag # 34
  coordinates: [  0.5129174200000000,  0.4838857300000000,  0.6141030900000000 ]
  mass: 107.868200
- symbol: Ag # 35
  coordinates: [  0.9870825800000000,  0.9838857300000000,  0.1141030900000000 ]
  mass: 107.868200
- symbol: Ag # 36
  coordinates: [  0.0129174200000000,  0.0161142700000000,  0.6141030900000000 ]
  mass: 107.868200
- symbol: Ag # 37
  coordinates: [  0.2312985300000000,  0.8808370200000000,  0.1804213500000000 ]
  mass: 107.868200
- symbol: Ag # 38
  coordinates: [  0.7687014700000000,  0.1191629800000000,  0.6804213500000000 ]
  mass: 107.868200
- symbol: Ag # 39
  coordinates: [  0.7312985300000000,  0.6191629800000000,  0.1804213500000000 ]
  mass: 107.868200
- symbol: Ag # 40
  coordinates: [  0.2687014700000000,  0.3808370200000000,  0.6804213500000000 ]
  mass: 107.868200
- symbol: Ag # 41
  coordinates: [  0.0942156400000000,  0.6051373799999999,  0.2041739600000000 ]
  mass: 107.868200
- symbol: Ag # 42
  coordinates: [  0.9057843600000000,  0.3948626200000000,  0.7041739600000000 ]
  mass: 107.868200
- symbol: Ag # 43
  coordinates: [  0.5942156400000000,  0.8948626200000001,  0.2041739600000000 ]
  mass: 107.868200
- symbol: Ag # 44
  coordinates: [  0.4057843600000000,  0.1051373800000000,  0.7041739600000000 ]
  mass: 107.868200
- symbol: Ag # 45
  coordinates: [  0.2202370200000000,  0.0114798000000000,  0.5817422900000000 ]
  mass: 107.868200
- symbol: Ag # 46
  coordinates: [  0.7574275000000000,  0.3517490900000000,  0.9034776700000000 ]
  mass: 107.868200
- symbol: Ag # 47
  coordinates: [  0.7202370200000000,  0.4885202000000000,  0.5817422900000000 ]
  mass: 107.868200
- symbol: Ag # 48
  coordinates: [  0.2797629800000000,  0.5114798000000000,  0.0817422900000000 ]
  mass: 107.868200
- symbol: Ag # 49
  coordinates: [  0.0686771600000000,  0.5871303200000000,  0.5129517000000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.9313228400000000,  0.4128696800000000,  0.0129517000000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.5686771600000000,  0.9128696800000000,  0.5129517000000000 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.4313228400000000,  0.0871303200000000,  0.0129517000000000 ]
  mass: 107.868200
- symbol: Ag # 53
  coordinates: [  0.4430278800000000,  0.7328669200000000,  0.3381100300000000 ]
  mass: 107.868200
- symbol: Ag # 54
  coordinates: [  0.5569721200000000,  0.2671330800000000,  0.8381100300000000 ]
  mass: 107.868200
- symbol: Ag # 55
  coordinates: [  0.9430278800000000,  0.7671330800000000,  0.3381100300000000 ]
  mass: 107.868200
- symbol: Ag # 56
  coordinates: [  0.0569721200000000,  0.2328669200000000,  0.8381100300000000 ]
  mass: 107.868200
- symbol: Ag # 57
  coordinates: [  0.3639185800000000,  0.7745445900000000,  0.8743623400000000 ]
  mass: 107.868200
- symbol: Ag # 58
  coordinates: [  0.6360814200000000,  0.2254554100000000,  0.3743623400000000 ]
  mass: 107.868200
- symbol: Ag # 59
  coordinates: [  0.8639185800000000,  0.7254554100000000,  0.8743623400000000 ]
  mass: 107.868200
- symbol: Ag # 60
  coordinates: [  0.1360814200000000,  0.2745445900000000,  0.3743623400000000 ]
  mass: 107.868200
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

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.

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