Materials id 558277 / Ti3(BiO3)4 / Cc (9)

Phonon band structure

../../_images/mp-558277-band.png

Phonon DOS

../../_images/mp-558277-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558277-tprops.png

POSCAR.yaml

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

lattice:
- [    32.9601972000000032,     0.0000000000000000,     0.0218231600000000 ] # a
- [     0.0000000000000000,     5.3752832399999999,     0.0000000000000000 ] # b
- [    -0.0044033600000000,     0.0000000000000000,     5.4186424799999999 ] # c
points:
- symbol: Ti # 1
  coordinates: [  0.2482893200000000,  0.7538093800000000,  0.5207752800000000 ]
  mass: 47.867000
- symbol: Ti # 2
  coordinates: [  0.1217030800000000,  0.7535943700000000,  0.5297426900000000 ]
  mass: 47.867000
- symbol: Ti # 3
  coordinates: [  0.8788913000000000,  0.7488598500000000,  0.0258914000000000 ]
  mass: 47.867000
- symbol: Ti # 4
  coordinates: [  0.8788913000000000,  0.2511401500000000,  0.5258914000000000 ]
  mass: 47.867000
- symbol: Ti # 5
  coordinates: [  0.1217030800000000,  0.2464056300000000,  0.0297426900000000 ]
  mass: 47.867000
- symbol: Ti # 6
  coordinates: [  0.2482893200000000,  0.2461906200000000,  0.0207752800000000 ]
  mass: 47.867000
- symbol: Ti # 7
  coordinates: [  0.7482893200000000,  0.2538093800000000,  0.5207752800000000 ]
  mass: 47.867000
- symbol: Ti # 8
  coordinates: [  0.6217030800000000,  0.2535943700000000,  0.5297426900000000 ]
  mass: 47.867000
- symbol: Ti # 9
  coordinates: [  0.3788913000000000,  0.2488598500000000,  0.0258914000000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.3788913000000000,  0.7511401500000000,  0.5258914000000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.6217030800000000,  0.7464056300000000,  0.0297426900000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.7482893200000000,  0.7461906200000000,  0.0207752800000000 ]
  mass: 47.867000
- symbol: Bi # 13
  coordinates: [  0.0403981900000000,  0.2584090600000000,  0.4633433500000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.9625836600000000,  0.2517158200000000,  0.9687091900000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.0403981900000000,  0.7415909400000000,  0.9633433500000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.8165889100000000,  0.7539866500000000,  0.4829324500000000 ]
  mass: 208.980400
- symbol: Bi # 17
  coordinates: [  0.9625836600000000,  0.7482841800000000,  0.4687091900000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.1840153100000000,  0.2541157100000000,  0.4856521400000000 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.1840153100000000,  0.7458842900000000,  0.9856521400000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.8165889100000000,  0.2460133500000000,  0.9829324500000000 ]
  mass: 208.980400
- symbol: Bi # 21
  coordinates: [  0.5403981900000000,  0.7584090600000000,  0.4633433500000000 ]
  mass: 208.980400
- symbol: Bi # 22
  coordinates: [  0.4625836600000000,  0.7517158200000000,  0.9687091900000000 ]
  mass: 208.980400
- symbol: Bi # 23
  coordinates: [  0.5403981900000000,  0.2415909400000000,  0.9633433500000000 ]
  mass: 208.980400
- symbol: Bi # 24
  coordinates: [  0.3165889100000000,  0.2539866500000000,  0.4829324500000000 ]
  mass: 208.980400
- symbol: Bi # 25
  coordinates: [  0.4625836600000000,  0.2482841800000000,  0.4687091900000000 ]
  mass: 208.980400
- symbol: Bi # 26
  coordinates: [  0.6840153100000000,  0.7541157100000000,  0.4856521400000000 ]
  mass: 208.980400
- symbol: Bi # 27
  coordinates: [  0.6840153100000000,  0.2458842900000000,  0.9856521400000000 ]
  mass: 208.980400
- symbol: Bi # 28
  coordinates: [  0.3165889100000000,  0.7460133500000000,  0.9829324500000000 ]
  mass: 208.980400
- symbol: O  # 29
  coordinates: [  0.2382947200000000,  0.4644445600000000,  0.7645216900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9315875700000000,  0.7050950800000000,  0.0280868100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1241936500000000,  0.9449231500000000,  0.8480997000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1896556100000000,  0.1744814400000000,  0.0671134800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0004788300000000,  0.4988367900000000,  0.7358951300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8063508900000000,  0.1840771300000000,  0.5642322900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1896556100000000,  0.8255185600000000,  0.5671134799999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1393601600000000,  0.5328959000000000,  0.2666877100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8063508900000000,  0.8159228700000000,  0.0642322900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0686439700000000,  0.3074938600000000,  0.0354705300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8604763400000000,  0.4801867200000000,  0.2693476400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9315875700000000,  0.2949049200000000,  0.5280868100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7558857000000000,  0.4532980400000000,  0.8432300000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8723837000000000,  0.9611434300000000,  0.3261831500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1241936500000000,  0.0550768500000000,  0.3480997000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0008190000000000,  0.9988482000000000,  0.7317853900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8604763400000000,  0.5198132800000000,  0.7693476400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0686439700000000,  0.6925061400000000,  0.5354705300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7558857000000000,  0.5467019600000000,  0.3432300000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0004788300000000,  0.5011632100000000,  0.2358951300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1393601600000000,  0.4671041000000000,  0.7666877100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0008190000000000,  0.0011518000000000,  0.2317853900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8723837000000000,  0.0388565700000000,  0.8261831500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2382947200000000,  0.5355554400000000,  0.2645216900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7382947200000000,  0.9644445600000000,  0.7645216900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4315875700000000,  0.2050950800000000,  0.0280868100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6241936500000000,  0.4449231500000000,  0.8480997000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6896556100000000,  0.6744814400000000,  0.0671134800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5004788300000000,  0.9988367900000000,  0.7358951300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3063508900000000,  0.6840771300000000,  0.5642322900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6896556100000000,  0.3255185600000000,  0.5671134799999999 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6393601600000000,  0.0328959000000000,  0.2666877100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3063508900000000,  0.3159228700000000,  0.0642322900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5686439700000000,  0.8074938600000000,  0.0354705300000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3604763400000000,  0.9801867200000000,  0.2693476400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4315875700000000,  0.7949049200000000,  0.5280868100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2558857000000000,  0.9532980400000000,  0.8432300000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3723837000000000,  0.4611434300000000,  0.3261831500000000 ]
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- symbol: O  # 67
  coordinates: [  0.6241936500000000,  0.5550768500000000,  0.3480997000000000 ]
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- symbol: O  # 68
  coordinates: [  0.5008190000000000,  0.4988482000000000,  0.7317853900000000 ]
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- symbol: O  # 69
  coordinates: [  0.3604763400000000,  0.0198132800000000,  0.7693476400000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5686439700000000,  0.1925061400000000,  0.5354705300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2558857000000000,  0.0467019600000000,  0.3432300000000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5004788300000000,  0.0011632100000000,  0.2358951300000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.6393601600000000,  0.9671041000000000,  0.7666877100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.5008190000000000,  0.5011518000000000,  0.2317853900000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.3723837000000000,  0.5388565700000000,  0.8261831500000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.7382947200000000,  0.0355554400000000,  0.2645216900000000 ]
  mass: 15.999400
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
- 73
- 74
- 75
- 76

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