Materials id 23559 / In(IO3)3 / R-3 (148)

Phonon band structure

../../_images/mp-23559-band.png

Phonon DOS

../../_images/mp-23559-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23559-tprops.png

POSCAR.yaml

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

lattice:
- [     9.6573024400000005,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -4.8286512300000002,     8.3634692299999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.2858246500000003 ] # c
points:
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- symbol: O  # 12
  coordinates: [  0.8419461700000000,  0.0438820400000000,  0.0926455700000000 ]
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- symbol: O  # 13
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- symbol: O  # 14
  coordinates: [  0.9561179600000000,  0.7980641300000000,  0.0926455700000000 ]
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- symbol: O  # 15
  coordinates: [  0.3694298100000000,  0.8558393000000000,  0.9396288400000000 ]
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- symbol: O  # 16
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- symbol: O  # 17
  coordinates: [  0.1441607000000000,  0.5135905100000000,  0.9396288400000000 ]
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  coordinates: [  0.2972368600000000,  0.4774940400000000,  0.3937045000000000 ]
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  coordinates: [  0.7282528900000000,  0.9661399700000000,  0.5436842000000000 ]
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  coordinates: [  0.0338600300000000,  0.7621129200000000,  0.5436842000000000 ]
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  coordinates: [  0.2378870800000000,  0.2717471100000000,  0.5436842000000000 ]
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  coordinates: [  0.2717471100000000,  0.0338600300000000,  0.4563158000000000 ]
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  coordinates: [  0.9661399700000000,  0.2378870800000000,  0.4563158000000000 ]
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  coordinates: [  0.7621129200000000,  0.7282528900000000,  0.4563158000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1891726300000000,  0.1530761600000000,  0.7270378300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8469238400000000,  0.0360964700000000,  0.7270378300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4913871600000000,  0.6227846200000000,  0.5740211000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1313974600000000,  0.5086128400000000,  0.5740211000000000 ]
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- symbol: O  # 29
  coordinates: [  0.3772153800000000,  0.8686025400000000,  0.5740211000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5086128400000000,  0.3772153800000000,  0.4259789000000000 ]
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- symbol: O  # 31
  coordinates: [  0.8686025400000000,  0.4913871600000000,  0.4259789000000000 ]
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- symbol: O  # 32
  coordinates: [  0.6227846200000000,  0.1313974600000000,  0.4259789000000000 ]
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- symbol: O  # 33
  coordinates: [  0.0360964700000000,  0.1891726300000000,  0.2729621700000000 ]
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- symbol: O  # 34
  coordinates: [  0.1530761600000000,  0.9639035300000000,  0.2729621700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8108273700000000,  0.8469238400000000,  0.2729621700000000 ]
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- symbol: O  # 36
  coordinates: [  0.9639035300000000,  0.8108273700000000,  0.7270378300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3949195500000000,  0.2994733100000000,  0.8770175400000000 ]
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  coordinates: [  0.9045537500000000,  0.6050804500000000,  0.8770175400000000 ]
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- symbol: O  # 40
  coordinates: [  0.9384137800000000,  0.3671933600000000,  0.7896491300000000 ]
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- symbol: O  # 41
  coordinates: [  0.6328066400000000,  0.5712204200000000,  0.7896491300000000 ]
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- symbol: O  # 42
  coordinates: [  0.4287795800000000,  0.0615862200000000,  0.7896491300000000 ]
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- symbol: O  # 49
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- symbol: O  # 50
  coordinates: [  0.2894512900000000,  0.4647307900000000,  0.7593122400000000 ]
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- symbol: O  # 51
  coordinates: [  0.7027631400000000,  0.5225059600000000,  0.6062955000000000 ]
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- symbol: O  # 52
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- symbol: O  # 53
  coordinates: [  0.4774940400000000,  0.1802571700000000,  0.6062955000000000 ]
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- symbol: O  # 54
  coordinates: [  0.6305701900000000,  0.1441607000000000,  0.0603711600000000 ]
  mass: 15.999400
- symbol: In # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4891491000000000 ]
  mass: 114.818000
- symbol: In # 56
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  mass: 114.818000
- symbol: In # 57
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  mass: 114.818000
- symbol: In # 58
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  mass: 114.818000
- symbol: In # 59
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- symbol: In # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5108509000000000 ]
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- symbol: I  # 61
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  mass: 126.904470
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  coordinates: [  0.7135197200000000,  0.0051832800000000,  0.4186192900000000 ]
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  coordinates: [  0.9583302100000000,  0.6198136100000000,  0.7519526300000000 ]
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- symbol: I  # 77
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- symbol: I  # 78
  coordinates: [  0.3801863900000000,  0.3385166100000000,  0.7519526300000000 ]
  mass: 126.904470
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
- 77
- 78

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