Materials id 23352 / Ge(Bi3O5)4 / I23 (197)

Phonon band structure

../../_images/mp-23352-band.png

Phonon DOS

../../_images/mp-23352-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23352-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0941634699999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.0941634699999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.0941634699999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8982331000000000,  0.1017669000000000,  0.1017669000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3982331000000000,  0.3982331000000000,  0.3982331000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6017669000000000,  0.6017669000000000,  0.3982331000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1017669000000000,  0.8982331000000000,  0.1017669000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6973077500000000,  0.3026922500000000,  0.3026922500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1973077500000000,  0.1973077500000000,  0.1973077500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8026922500000000,  0.8026922500000000,  0.1973077500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3026922500000000,  0.6973077500000000,  0.3026922500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2557105600000000,  0.5096112800000000,  0.8685317900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2442894400000000,  0.0096112800000000,  0.6314682100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2557105600000000,  0.4903887200000000,  0.1314682100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0096112800000000,  0.6314682100000000,  0.2442894400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8685317900000000,  0.2557105600000000,  0.5096112800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2442894400000000,  0.9903887200000000,  0.3685317900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5096112800000000,  0.8685317900000000,  0.2557105600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1314682100000000,  0.2557105600000000,  0.4903887200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4903887200000000,  0.1314682100000000,  0.2557105600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6314682100000000,  0.2442894400000000,  0.0096112800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9903887200000000,  0.3685317900000000,  0.2442894400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3685317900000000,  0.2442894400000000,  0.9903887200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3982331000000000,  0.6017669000000000,  0.6017669000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8982331000000000,  0.8982331000000000,  0.8982331000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1017669000000000,  0.1017669000000000,  0.8982331000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6017669000000000,  0.3982331000000000,  0.6017669000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1973077500000000,  0.8026922500000000,  0.8026922500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6973077500000000,  0.6973077500000000,  0.6973077500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3026922500000000,  0.3026922500000000,  0.6973077500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8026922500000000,  0.1973077500000000,  0.8026922500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7557105600000000,  0.0096112800000000,  0.3685317900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7442894400000000,  0.5096112800000000,  0.1314682100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7557105600000000,  0.9903887200000000,  0.6314682100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5096112800000000,  0.1314682100000000,  0.7442894400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3685317900000000,  0.7557105600000000,  0.0096112800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7442894400000000,  0.4903887200000000,  0.8685317900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0096112800000000,  0.3685317900000000,  0.7557105600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6314682100000000,  0.7557105600000000,  0.9903887200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9903887200000000,  0.6314682100000000,  0.7557105600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1314682100000000,  0.7442894400000000,  0.5096112800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4903887200000000,  0.8685317900000000,  0.7442894400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8685317900000000,  0.7442894400000000,  0.4903887200000000 ]
  mass: 15.999400
- symbol: Ge # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 72.640000
- symbol: Bi # 43
  coordinates: [  0.8200849500000000,  0.4853101400000000,  0.3250435900000000 ]
  mass: 208.980400
- symbol: Bi # 44
  coordinates: [  0.6799150500000000,  0.9853101399999999,  0.1749564100000000 ]
  mass: 208.980400
- symbol: Bi # 45
  coordinates: [  0.3200849500000000,  0.0146898600000000,  0.1749564100000000 ]
  mass: 208.980400
- symbol: Bi # 46
  coordinates: [  0.9853101399999999,  0.1749564100000000,  0.6799150500000000 ]
  mass: 208.980400
- symbol: Bi # 47
  coordinates: [  0.3250435900000000,  0.8200849500000000,  0.4853101400000000 ]
  mass: 208.980400
- symbol: Bi # 48
  coordinates: [  0.3250435900000000,  0.1799150500000000,  0.5146898600000001 ]
  mass: 208.980400
- symbol: Bi # 49
  coordinates: [  0.5146898600000001,  0.3250435900000000,  0.1799150500000000 ]
  mass: 208.980400
- symbol: Bi # 50
  coordinates: [  0.1749564100000000,  0.6799150500000000,  0.9853101399999999 ]
  mass: 208.980400
- symbol: Bi # 51
  coordinates: [  0.0146898600000000,  0.1749564100000000,  0.3200849500000000 ]
  mass: 208.980400
- symbol: Bi # 52
  coordinates: [  0.1749564100000000,  0.3200849500000000,  0.0146898600000000 ]
  mass: 208.980400
- symbol: Bi # 53
  coordinates: [  0.4853101400000000,  0.3250435900000000,  0.8200849500000000 ]
  mass: 208.980400
- symbol: Bi # 54
  coordinates: [  0.1799150500000000,  0.5146898600000001,  0.3250435900000000 ]
  mass: 208.980400
- symbol: Bi # 55
  coordinates: [  0.3200849500000000,  0.9853101399999999,  0.8250435900000000 ]
  mass: 208.980400
- symbol: Bi # 56
  coordinates: [  0.1799150500000000,  0.4853101400000000,  0.6749564100000000 ]
  mass: 208.980400
- symbol: Bi # 57
  coordinates: [  0.8200849500000000,  0.5146898600000001,  0.6749564100000000 ]
  mass: 208.980400
- symbol: Bi # 58
  coordinates: [  0.4853101400000000,  0.6749564100000000,  0.1799150500000000 ]
  mass: 208.980400
- symbol: Bi # 59
  coordinates: [  0.8250435900000000,  0.3200849500000000,  0.9853101399999999 ]
  mass: 208.980400
- symbol: Bi # 60
  coordinates: [  0.8250435900000000,  0.6799150500000000,  0.0146898600000000 ]
  mass: 208.980400
- symbol: Bi # 61
  coordinates: [  0.0146898600000000,  0.8250435900000000,  0.6799150500000000 ]
  mass: 208.980400
- symbol: Bi # 62
  coordinates: [  0.6749564100000000,  0.1799150500000000,  0.4853101400000000 ]
  mass: 208.980400
- symbol: Bi # 63
  coordinates: [  0.5146898600000001,  0.6749564100000000,  0.8200849500000000 ]
  mass: 208.980400
- symbol: Bi # 64
  coordinates: [  0.6749564100000000,  0.8200849500000000,  0.5146898600000001 ]
  mass: 208.980400
- symbol: Bi # 65
  coordinates: [  0.9853101399999999,  0.8250435900000000,  0.3200849500000000 ]
  mass: 208.980400
- symbol: Bi # 66
  coordinates: [  0.6799150500000000,  0.0146898600000000,  0.8250435900000000 ]
  mass: 208.980400
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

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