Materials id 560209 / Li9Al3P8O29 / P-3c1 (165)¶
- Date page updated: 2018-4-17
- Space group type: P-3c1 (165) / -P 3 2”c
- Number of formula units (Z): 2
- Phonon raw data:
mp-560209-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-560209/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.5723067799999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.7861533999999999, 8.2898608500000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.4614758400000003 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.7633060200000000, 0.6620799200000000, 0.0643724800000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1197262200000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.6620799200000000, 0.8987739100000000, 0.9356275200000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6197262200000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.6620799200000000, 0.7633060200000000, 0.4356275200000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.1012260900000000, 0.3379200800000000, 0.4356275200000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.8987739100000000, 0.2366939800000000, 0.0643724800000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.7633060200000000, 0.1012260900000000, 0.5643724800000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3802737800000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.3379200800000000, 0.2366939800000000, 0.5643724800000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8802737800000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.2366939800000000, 0.8987739100000000, 0.4356275200000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.8987739100000000, 0.6620799200000000, 0.5643724800000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.2366939800000000, 0.3379200800000000, 0.9356275200000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.3379200800000000, 0.1012260900000000, 0.0643724800000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.1012260900000000, 0.7633060200000000, 0.9356275200000000 ]
mass: 6.941000
- symbol: Al # 19
coordinates: [ 0.0000000000000000, 0.5661415800000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 20
coordinates: [ 0.5661415800000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 21
coordinates: [ 0.4338584200000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 22
coordinates: [ 0.5661415800000000, 0.5661415800000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 23
coordinates: [ 0.0000000000000000, 0.4338584200000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 24
coordinates: [ 0.4338584200000000, 0.4338584200000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: P # 25
coordinates: [ 0.9082709900000000, 0.2261201000000000, 0.8434633600000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.7738799000000000, 0.6821508900000000, 0.8434633600000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.7738799000000000, 0.0917290100000000, 0.3434633600000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.0917290100000000, 0.3178491100000000, 0.6565366400000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.3178491100000000, 0.2261201000000000, 0.3434633600000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8711766500000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1288233500000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.0917290100000000, 0.7738799000000000, 0.1565366400000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3711766500000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.9082709900000000, 0.6821508900000000, 0.3434633600000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.2261201000000000, 0.9082709900000000, 0.6565366400000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.6821508900000000, 0.7738799000000000, 0.6565366400000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6288233500000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.6821508900000000, 0.9082709900000000, 0.1565366400000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.2261201000000000, 0.3178491100000000, 0.1565366400000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.3178491100000000, 0.0917290100000000, 0.8434633600000000 ]
mass: 30.973762
- symbol: O # 41
coordinates: [ 0.3371545700000000, 0.0772266700000000, 0.3417903200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8972293099999999, 0.5182066100000000, 0.3302619200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7400720900000000, 0.6628454300000000, 0.3417903200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.9227733299999999, 0.2599279100000000, 0.3417903200000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9997584900000001, 0.2257336800000000, 0.5648321700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2259751700000000, 0.2257336800000000, 0.0648321700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1842780700000000, 0.5109344900000000, 0.3318468600000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7742663200000000, 0.7740248300000000, 0.5648321700000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.7935621000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5162944800000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0002415100000000, 0.2259751700000000, 0.9351678300000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.3266564100000000, 0.8157219300000000, 0.3318468600000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2064379000000000, 0.2064379000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.2257336800000000, 0.2259751700000000, 0.4351678300000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.4817933900000000, 0.3790226900000000, 0.3302619200000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.3790226900000000, 0.4817933900000000, 0.1697380800000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.5109344900000000, 0.1842780700000000, 0.1681531400000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.2599279100000000, 0.3371545700000000, 0.6582096800000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.8157219300000000, 0.3266564100000000, 0.1681531400000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.5109344900000000, 0.3266564100000000, 0.6681531400000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.1027706900000000, 0.6209773100000000, 0.1697380800000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.1842780700000000, 0.6733435900000000, 0.8318468600000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.7742663200000000, 0.0002415100000000, 0.0648321700000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.2259751700000000, 0.0002415100000000, 0.5648321700000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.9227733299999999, 0.6628454300000000, 0.8417903200000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.6628454300000000, 0.9227733299999999, 0.6582096800000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.6209773100000000, 0.1027706900000000, 0.3302619200000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.5182066100000000, 0.8972293099999999, 0.1697380800000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.2599279100000000, 0.9227733299999999, 0.1582096800000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4837055200000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.9997584900000001, 0.7740248300000000, 0.0648321700000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.3790226900000000, 0.8972293099999999, 0.6697380800000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.3266564100000000, 0.5109344900000000, 0.8318468600000000 ]
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- symbol: O # 78
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mass: 15.999400
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- symbol: O # 80
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- symbol: O # 81
coordinates: [ 0.0000000000000000, 0.7935621000000000, 0.2500000000000000 ]
mass: 15.999400
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coordinates: [ 0.6733435900000000, 0.4890655100000000, 0.1681531400000000 ]
mass: 15.999400
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- symbol: O # 90
coordinates: [ 0.1027706900000000, 0.4817933900000000, 0.6697380800000000 ]
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- symbol: O # 91
coordinates: [ 0.8157219300000000, 0.4890655100000000, 0.6681531400000000 ]
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- symbol: O # 92
coordinates: [ 0.8972293099999999, 0.3790226900000000, 0.8302619200000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.2064379000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 94
coordinates: [ 0.4890655100000000, 0.6733435900000000, 0.3318468600000000 ]
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- symbol: O # 95
coordinates: [ 0.4890655100000000, 0.8157219300000000, 0.8318468600000000 ]
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- symbol: O # 96
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- symbol: O # 97
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- symbol: O # 98
coordinates: [ 0.5182066100000000, 0.6209773100000000, 0.6697380800000000 ]
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
- 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
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.
