Materials id 15254 / Li3AlF6 / C2/c (15)

Phonon band structure

../../_images/mp-15254-band.png

Phonon DOS

../../_images/mp-15254-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15254-tprops.png

POSCAR.yaml

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

lattice:
- [    14.1439407300000006,     0.0000000000000000,    -0.0725205500000000 ] # a
- [     0.0000000000000000,     8.3859786100000004,     0.0000000000000000 ] # b
- [    -0.7542637500000000,     0.0000000000000000,     9.7936929700000004 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5000000000000000,  0.3109983000000000,  0.2500000000000000 ]
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- symbol: Li # 3
  coordinates: [  0.2022594900000000,  0.8596540800000000,  0.4318995100000000 ]
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- symbol: Li # 4
  coordinates: [  0.7977405100000000,  0.8596540800000000,  0.0681004900000000 ]
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- symbol: Li # 5
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- symbol: Li # 6
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- symbol: Li # 7
  coordinates: [  0.6677261400000000,  0.2100691500000000,  0.0534383700000000 ]
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- symbol: Li # 8
  coordinates: [  0.3322738600000000,  0.2100691500000000,  0.4465616300000000 ]
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- symbol: Li # 9
  coordinates: [  0.3322738600000000,  0.7899308500000000,  0.9465616300000000 ]
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- symbol: Li # 10
  coordinates: [  0.6677261400000000,  0.7899308500000000,  0.5534383700000000 ]
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- symbol: Li # 11
  coordinates: [  0.4770547200000000,  0.8493206800000001,  0.4596563400000000 ]
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- symbol: Li # 12
  coordinates: [  0.5229452800000000,  0.8493206800000001,  0.0403436600000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.5229452800000000,  0.1506793200000000,  0.5403436600000000 ]
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- symbol: Li # 14
  coordinates: [  0.4770547200000000,  0.1506793200000000,  0.9596563400000000 ]
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- symbol: Li # 15
  coordinates: [  0.3595852700000000,  0.3534508100000000,  0.7318185200000000 ]
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- symbol: Li # 16
  coordinates: [  0.6404147300000000,  0.3534508100000000,  0.7681814800000000 ]
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- symbol: Li # 17
  coordinates: [  0.6404147300000000,  0.6465491900000000,  0.2681814800000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.3595852700000000,  0.6465491900000000,  0.2318185200000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.0000000000000000,  0.1890017000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.0000000000000000,  0.8109982999999999,  0.2500000000000000 ]
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- symbol: Li # 21
  coordinates: [  0.7022594900000000,  0.3596540800000000,  0.4318995100000000 ]
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- symbol: Li # 22
  coordinates: [  0.2977405100000000,  0.3596540800000000,  0.0681004900000000 ]
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- symbol: Li # 23
  coordinates: [  0.2977405100000000,  0.6403459200000000,  0.5681004900000000 ]
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- symbol: Li # 24
  coordinates: [  0.7022594900000000,  0.6403459200000000,  0.9318995100000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.1677261400000000,  0.7100691500000000,  0.0534383700000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.8322738600000000,  0.7100691500000000,  0.4465616300000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.8322738600000000,  0.2899308500000000,  0.9465616300000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.1677261400000000,  0.2899308500000000,  0.5534383700000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.9770547200000000,  0.3493206800000000,  0.4596563400000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.0229452800000000,  0.3493206800000000,  0.0403436600000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.0229452800000000,  0.6506793199999999,  0.5403436600000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.9770547200000000,  0.6506793199999999,  0.9596563400000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.8595852700000000,  0.8534508100000000,  0.7318185200000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.1404147300000000,  0.8534508100000000,  0.7681814800000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.1404147300000000,  0.1465491900000000,  0.2681814800000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.8595852700000000,  0.1465491900000000,  0.2318185200000000 ]
  mass: 6.941000
- symbol: F  # 37
  coordinates: [  0.5957472800000000,  0.1566800600000000,  0.2029112400000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.9301133600000000,  0.9959683900000000,  0.3391997100000000 ]
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  coordinates: [  0.2500890600000000,  0.9805310500000000,  0.8316950500000000 ]
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- symbol: Al # 109
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- symbol: Al # 110
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- symbol: Al # 111
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- symbol: Al # 112
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- symbol: Al # 115
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- symbol: Al # 118
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- symbol: Al # 119
  coordinates: [  0.1627230300000000,  0.5027125000000000,  0.2972322000000000 ]
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- symbol: Al # 120
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  mass: 26.981539
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120

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