Materials id 6844 / KLi3Si12(SnO15)2 / P6/mcc (192)

Phonon band structure

../../_images/mp-6844-band.png

Phonon DOS

../../_images/mp-6844-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6844-tprops.png

POSCAR.yaml

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

lattice:
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- [    -5.0468928300000000,     8.7414748000000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.3292861699999996 ] # c
points:
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- symbol: Li # 5
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- symbol: O  # 25
  coordinates: [  0.5036144000000000,  0.3460902200000000,  0.6724207100000000 ]
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- symbol: O  # 26
  coordinates: [  0.1575241700000000,  0.6539097800000000,  0.8275792900000000 ]
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- symbol: O  # 27
  coordinates: [  0.3460902200000000,  0.5036144000000000,  0.8275792900000000 ]
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- symbol: O  # 28
  coordinates: [  0.6539097800000000,  0.4963856000000000,  0.8275792900000000 ]
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- symbol: O  # 29
  coordinates: [  0.8424758300000000,  0.3460902200000000,  0.8275792900000000 ]
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- symbol: O  # 30
  coordinates: [  0.7207075600000000,  0.9428282000000000,  0.3637946600000000 ]
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- symbol: O  # 31
  coordinates: [  0.9428282000000000,  0.2221206400000000,  0.3637946600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2792924400000000,  0.0571718000000000,  0.3637946600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7778793600000000,  0.7207075600000000,  0.3637946600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2221206400000000,  0.2792924400000000,  0.3637946600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7207075600000000,  0.7778793600000000,  0.1362053400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0571718000000000,  0.7778793600000000,  0.3637946600000000 ]
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- symbol: O  # 37
  coordinates: [  0.6048469700000000,  0.8694434900000000,  0.0000000000000000 ]
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- symbol: O  # 38
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- symbol: O  # 39
  coordinates: [  0.7354034699999999,  0.6048469700000000,  0.0000000000000000 ]
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- symbol: O  # 40
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- symbol: O  # 41
  coordinates: [  0.1305565100000000,  0.7354034699999999,  0.0000000000000000 ]
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- symbol: O  # 42
  coordinates: [  0.3951530300000000,  0.2645965300000000,  0.5000000000000000 ]
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- symbol: O  # 43
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- symbol: O  # 44
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- symbol: O  # 45
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- symbol: O  # 49
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- symbol: O  # 50
  coordinates: [  0.7778793600000000,  0.0571718000000000,  0.8637946600000000 ]
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- symbol: O  # 51
  coordinates: [  0.9428282000000000,  0.7207075600000000,  0.8637946600000000 ]
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- symbol: O  # 52
  coordinates: [  0.0571718000000000,  0.2792924400000000,  0.8637946600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2221206400000000,  0.9428282000000000,  0.8637946600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2792924400000000,  0.0571718000000000,  0.6362053400000000 ]
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- symbol: O  # 55
  coordinates: [  0.9428282000000000,  0.2221206400000000,  0.6362053400000000 ]
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- symbol: O  # 56
  coordinates: [  0.2792924400000000,  0.2221206400000000,  0.8637946600000000 ]
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- symbol: O  # 57
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- symbol: O  # 58
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- symbol: O  # 59
  coordinates: [  0.7207075600000000,  0.9428282000000000,  0.6362053400000000 ]
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- symbol: O  # 60
  coordinates: [  0.0571718000000000,  0.7778793600000000,  0.6362053400000000 ]
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- symbol: O  # 61
  coordinates: [  0.2792924400000000,  0.2221206400000000,  0.1362053400000000 ]
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- symbol: O  # 62
  coordinates: [  0.2221206400000000,  0.9428282000000000,  0.1362053400000000 ]
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- symbol: O  # 64
  coordinates: [  0.9428282000000000,  0.7207075600000000,  0.1362053400000000 ]
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- symbol: O  # 65
  coordinates: [  0.7778793600000000,  0.0571718000000000,  0.1362053400000000 ]
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- symbol: O  # 66
  coordinates: [  0.4963856000000000,  0.8424758300000000,  0.8275792900000000 ]
  mass: 15.999400
- symbol: Si # 67
  coordinates: [  0.8827045200000000,  0.2382644000000000,  0.1103108600000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.3555598700000000,  0.1172954800000000,  0.1103108600000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.7617356000000000,  0.6444401300000000,  0.1103108600000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.2382644000000000,  0.3555598700000000,  0.1103108600000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.6444401300000000,  0.7617356000000000,  0.3896891400000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.1172954800000000,  0.7617356000000000,  0.1103108600000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.6444401300000000,  0.8827045200000000,  0.1103108600000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.7617356000000000,  0.1172954800000000,  0.3896891400000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.8827045200000000,  0.6444401300000000,  0.3896891400000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.1172954800000000,  0.3555598700000000,  0.3896891400000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.2382644000000000,  0.8827045200000000,  0.3896891400000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.3555598700000000,  0.2382644000000000,  0.3896891400000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.1172954800000000,  0.7617356000000000,  0.8896891400000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.6444401300000000,  0.8827045200000000,  0.8896891400000000 ]
  mass: 28.085500
- symbol: Si # 81
  coordinates: [  0.2382644000000000,  0.3555598700000000,  0.8896891400000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.6444401300000000,  0.7617356000000000,  0.6103108600000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.3555598700000000,  0.2382644000000000,  0.6103108600000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.8827045200000000,  0.2382644000000000,  0.8896891400000000 ]
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- symbol: Si # 85
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  mass: 28.085500
- symbol: Si # 86
  coordinates: [  0.2382644000000000,  0.8827045200000000,  0.6103108600000000 ]
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- symbol: Si # 87
  coordinates: [  0.1172954800000000,  0.3555598700000000,  0.6103108600000000 ]
  mass: 28.085500
- symbol: Si # 88
  coordinates: [  0.8827045200000000,  0.6444401300000000,  0.6103108600000000 ]
  mass: 28.085500
- symbol: Si # 89
  coordinates: [  0.7617356000000000,  0.1172954800000000,  0.6103108600000000 ]
  mass: 28.085500
- symbol: Si # 90
  coordinates: [  0.7617356000000000,  0.6444401300000000,  0.8896891400000000 ]
  mass: 28.085500
- symbol: K  # 91
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 92
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: Sn # 93
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  mass: 118.710000
- symbol: Sn # 94
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  mass: 118.710000
- symbol: Sn # 95
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 96
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  mass: 118.710000
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
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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