Materials id 553982 / K4In2Si8O21 / P2_1/c (14)

Phonon band structure

../../_images/mp-553982-band.png

Phonon DOS

../../_images/mp-553982-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553982-tprops.png

POSCAR.yaml

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

lattice:
- [     8.4651211499999999,     0.0000000000000000,    -0.0048944300000000 ] # a
- [     0.0000000000000000,    11.5778186900000009,     0.0000000000000000 ] # b
- [    -8.4241666100000003,     0.0000000000000000,    10.5654815499999994 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.7800948100000000,  0.6439958700000000,  0.7940100000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1994150200000000,  0.5322230300000000,  0.6921202500000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.2199051900000000,  0.3560041300000000,  0.2059900000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.2199051900000000,  0.1439958700000000,  0.7059900000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.1994150200000000,  0.9677769700000000,  0.1921202500000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.8005849800000000,  0.0322230300000000,  0.8078797500000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.8005849800000000,  0.4677769700000000,  0.3078797500000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.7800948100000000,  0.8560041300000000,  0.2940100000000000 ]
  mass: 39.098300
- symbol: In # 9
  coordinates: [  0.7384033400000000,  0.3332935800000000,  0.5403729500000000 ]
  mass: 114.818000
- symbol: In # 10
  coordinates: [  0.7384033400000000,  0.1667064200000000,  0.0403729500000000 ]
  mass: 114.818000
- symbol: In # 11
  coordinates: [  0.2615966600000000,  0.8332935800000000,  0.9596270500000000 ]
  mass: 114.818000
- symbol: In # 12
  coordinates: [  0.2615966600000000,  0.6667064200000000,  0.4596270500000000 ]
  mass: 114.818000
- symbol: Si # 13
  coordinates: [  0.3126853700000000,  0.5423749000000000,  0.9957574100000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.6873146300000000,  0.4576251000000000,  0.0042425900000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.3868824000000000,  0.6735314200000000,  0.2122938200000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6873146300000000,  0.0423749000000000,  0.5042425900000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.7052935200000000,  0.6310495500000000,  0.4974804400000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.9768185400000000,  0.6638227200000000,  0.1652781000000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.0231814600000000,  0.3361772800000000,  0.8347219000000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.0231814600000000,  0.1638227200000000,  0.3347219000000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.7052935200000000,  0.8689504500000000,  0.9974804400000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.3868824000000000,  0.8264685800000000,  0.7122938200000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.6131176000000000,  0.1735314200000000,  0.2877061800000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.2947064800000000,  0.3689504500000000,  0.5025195600000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6131176000000000,  0.3264685800000000,  0.7877061800000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.2947064800000000,  0.1310495500000000,  0.0025195600000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.3126853700000000,  0.9576251000000000,  0.4957574100000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.9768185400000000,  0.8361772800000000,  0.6652781000000000 ]
  mass: 28.085500
- symbol: O  # 29
  coordinates: [  0.8465320500000000,  0.9347110800000000,  0.5546781500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4399074200000000,  0.1496669600000000,  0.9654101200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7838010500000000,  0.1406758700000000,  0.2705293800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4029459000000000,  0.5605169700000000,  0.1439757900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0353093200000000,  0.1527918600000000,  0.2210040200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0885324000000000,  0.2886335100000000,  0.4063193800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5600925800000000,  0.6496669600000000,  0.5345898800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2134651400000000,  0.0024117200000000,  0.9919355500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5970541000000000,  0.0605169700000000,  0.3560242100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4029459000000000,  0.9394830300000000,  0.6439757900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5600925800000000,  0.8503330400000000,  0.0345898800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2161989500000000,  0.6406758700000000,  0.2294706200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6572109200000000,  0.2081368500000000,  0.8612882900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5970541000000000,  0.4394830300000000,  0.8560242100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2022013700000000,  0.8458863500000000,  0.4090530200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0353093200000000,  0.3472081400000000,  0.7210040200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2134651400000000,  0.4975882800000000,  0.4919355500000000 ]
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- symbol: O  # 46
  coordinates: [  0.7865348599999999,  0.5024117200000000,  0.5080644500000000 ]
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- symbol: O  # 47
  coordinates: [  0.3427890800000000,  0.7918631500000000,  0.1387117100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7977986300000000,  0.1541136500000000,  0.5909469800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9114676000000000,  0.7886335100000000,  0.0936806200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2161989500000000,  0.8593241300000000,  0.7294706200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3951123200000000,  0.1820630400000000,  0.1459769000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1534679500000000,  0.4347110800000000,  0.9453218500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2022013700000000,  0.6541136500000000,  0.9090530200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3427890800000000,  0.7081368500000000,  0.6387117100000000 ]
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- symbol: O  # 55
  coordinates: [  0.6572109200000000,  0.2918631500000000,  0.3612882900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7865348599999999,  0.9975882800000000,  0.0080644500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9646906800000000,  0.8472081400000000,  0.7789959800000000 ]
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- symbol: O  # 58
  coordinates: [  0.9114676000000000,  0.7113664900000000,  0.5936806200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1534679500000000,  0.0652889200000000,  0.4453218500000000 ]
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- symbol: O  # 61
  coordinates: [  0.6048876800000000,  0.6820630400000000,  0.3540231000000000 ]
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- symbol: O  # 62
  coordinates: [  0.3951123200000000,  0.3179369600000000,  0.6459769000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.0885324000000000,  0.2113664900000000,  0.9063193800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9646906800000000,  0.6527918600000000,  0.2789959800000000 ]
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- symbol: O  # 65
  coordinates: [  0.6048876800000000,  0.8179369600000000,  0.8540231000000000 ]
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- symbol: O  # 66
  coordinates: [  0.7838010500000000,  0.3593241300000000,  0.7705293800000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.7977986300000000,  0.3458863500000000,  0.0909469800000000 ]
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- symbol: O  # 68
  coordinates: [  0.4399074200000000,  0.3503330400000000,  0.4654101200000000 ]
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- symbol: O  # 69
  coordinates: [  0.8465320500000000,  0.5652889200000000,  0.0546781500000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  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

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