Materials id 14488 / Li3In2(PO4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-14488-band.png

Phonon DOS

../../_images/mp-14488-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14488-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5795472900000007,     0.0000000000000000,    -0.0015118600000000 ] # a
- [     0.0000000000000000,     8.9079689599999998,     0.0000000000000000 ] # b
- [    -8.5882639699999999,     0.0000000000000000,    12.2613359099999997 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.6430506600000000,  0.7834704300000001,  0.8200506700000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3569493400000000,  0.2834704300000000,  0.6799493300000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3569493400000000,  0.2165295700000000,  0.1799493300000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.6430506600000000,  0.7165295699999999,  0.3200506700000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.4132022500000000,  0.0103667700000000,  0.8483243600000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5867977500000000,  0.5103667700000000,  0.6516756400000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5867977500000000,  0.9896332300000000,  0.1516756400000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4132022500000000,  0.4896332300000000,  0.3483243600000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.2316487200000000,  0.0843617300000000,  0.3156046100000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.7683512800000000,  0.5843617300000000,  0.1843953900000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.7683512800000000,  0.9156382700000000,  0.6843953900000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.2316487200000000,  0.4156382700000000,  0.8156046100000000 ]
  mass: 6.941000
- symbol: O  # 13
  coordinates: [  0.0666159900000000,  0.2069777300000000,  0.1837664700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9333840100000000,  0.7069777300000000,  0.3162335300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9333840100000000,  0.7930222700000000,  0.8162335300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0666159900000000,  0.2930222700000000,  0.6837664700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2549611100000000,  0.0777765500000000,  0.6953074800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7450388900000000,  0.5777765500000001,  0.8046925200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7450388900000000,  0.9222234499999999,  0.3046925200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2549611100000000,  0.4222234500000000,  0.1953074800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6500060200000000,  0.1704948000000000,  0.0993268900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3499939800000000,  0.6704947999999999,  0.4006731100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3499939800000000,  0.8295052000000001,  0.9006731100000001 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6500060200000000,  0.3295052000000000,  0.5993268899999999 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5104752100000000,  0.8731264300000000,  0.5520222900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4895247900000000,  0.3731264300000000,  0.9479777100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4895247900000000,  0.1268735700000000,  0.4479777100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5104752100000000,  0.6268735700000000,  0.0520222900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6345409900000000,  0.9946173200000000,  0.7497182700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3654590100000000,  0.4946173200000000,  0.7502817300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3654590100000000,  0.0053826800000000,  0.2502817300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6345409900000000,  0.5053826800000000,  0.2497182700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3706045000000000,  0.7634289200000000,  0.6945981500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6293955000000000,  0.2634289200000000,  0.8054018500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6293955000000000,  0.2365710800000000,  0.3054018500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3706045000000000,  0.7365710800000000,  0.1945981500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6876902100000000,  0.0440450000000000,  0.9273486200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3123097900000000,  0.5440450000000000,  0.5726513800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3123097900000000,  0.9559550000000000,  0.0726513800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6876902100000000,  0.4559550000000000,  0.4273486200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0087671900000000,  0.9714601400000000,  0.2787942200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9912328100000000,  0.4714601400000000,  0.2212057800000000 ]
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- symbol: O  # 43
  coordinates: [  0.9912328100000000,  0.0285398600000000,  0.7212057800000000 ]
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- symbol: O  # 44
  coordinates: [  0.0087671900000000,  0.5285398600000000,  0.7787942200000000 ]
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- symbol: O  # 45
  coordinates: [  0.3639308400000000,  0.1896353300000000,  0.5607763500000000 ]
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- symbol: O  # 46
  coordinates: [  0.6360691600000000,  0.6896353300000000,  0.9392236500000000 ]
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- symbol: O  # 47
  coordinates: [  0.6360691600000000,  0.8103646700000000,  0.4392236500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3639308400000000,  0.3103646700000000,  0.0607763500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0565032800000000,  0.8824591100000000,  0.1005290000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9434967200000000,  0.3824591100000000,  0.3994710000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9434967200000000,  0.1175408900000000,  0.8994710000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0565032800000000,  0.6175408900000000,  0.6005290000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6728280200000000,  0.8643637100000000,  0.0829752200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3271719800000000,  0.3643637100000000,  0.4170247800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3271719800000000,  0.1356362900000000,  0.9170247800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6728280200000000,  0.6356362900000000,  0.5829752200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0891656100000000,  0.8981715900000000,  0.4649005300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9108343900000000,  0.3981715900000000,  0.0350994700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9108343900000000,  0.1018284100000000,  0.5350994700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0891656100000000,  0.6018284100000000,  0.9649005300000000 ]
  mass: 15.999400
- symbol: P  # 61
  coordinates: [  0.5365274100000000,  0.7525667100000000,  0.9911461900000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.4634725900000000,  0.2525667100000000,  0.5088538100000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.4634725900000000,  0.2474332900000000,  0.0088538100000000 ]
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- symbol: P  # 64
  coordinates: [  0.5365274100000000,  0.7474332900000000,  0.4911461900000000 ]
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- symbol: P  # 65
  coordinates: [  0.9521492000000000,  0.8781520700000000,  0.3422878100000000 ]
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- symbol: P  # 66
  coordinates: [  0.0478508000000000,  0.3781520700000000,  0.1577121900000000 ]
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- symbol: P  # 67
  coordinates: [  0.0478508000000000,  0.1218479300000000,  0.6577121900000000 ]
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- symbol: P  # 69
  coordinates: [  0.7298109699999999,  0.1092101500000000,  0.8462443500000000 ]
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- symbol: P  # 70
  coordinates: [  0.2701890300000000,  0.6092101500000000,  0.6537556500000000 ]
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- symbol: P  # 71
  coordinates: [  0.2701890300000000,  0.8907898500000000,  0.1537556500000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.7298109699999999,  0.3907898500000000,  0.3462443500000000 ]
  mass: 30.973762
- symbol: In # 73
  coordinates: [  0.3438873800000000,  0.9632484300000000,  0.6032394300000000 ]
  mass: 114.818000
- symbol: In # 74
  coordinates: [  0.6561126200000000,  0.4632484300000000,  0.8967605700000000 ]
  mass: 114.818000
- symbol: In # 75
  coordinates: [  0.6561126200000000,  0.0367515700000000,  0.3967605700000000 ]
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- symbol: In # 76
  coordinates: [  0.3438873800000000,  0.5367515700000000,  0.1032394300000000 ]
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- symbol: In # 77
  coordinates: [  0.8649650200000000,  0.0306313000000000,  0.1019941900000000 ]
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- symbol: In # 78
  coordinates: [  0.1350349800000000,  0.5306313000000000,  0.3980058100000000 ]
  mass: 114.818000
- symbol: In # 79
  coordinates: [  0.1350349800000000,  0.9693687000000000,  0.8980058100000000 ]
  mass: 114.818000
- symbol: In # 80
  coordinates: [  0.8649650200000000,  0.4693687000000000,  0.6019941900000000 ]
  mass: 114.818000
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

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