Materials id 559908 / LiTa3O8 / Pmmn (59)¶
- Date page updated: 2018-4-17
- Space group type: Pmmn (59) / P 2 2ab -1ab
- Number of formula units (Z): 8
- Phonon raw data:
mp-559908-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-559908/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 16.6883053900000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9339150699999994 ] # c
points:
- symbol: Li # 1
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mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.2470722800000000, 0.4662555400000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5000000000000000, 0.8340661700000001, 0.9086572100000000 ]
mass: 6.941000
- symbol: Li # 4
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mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.0000000000000000, 0.2529277200000000, 0.5337444600000000 ]
mass: 6.941000
- symbol: Li # 6
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mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.0000000000000000, 0.6659338299999999, 0.0913427900000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.0000000000000000, 0.3340661700000000, 0.0913427900000000 ]
mass: 6.941000
- symbol: Ta # 9
coordinates: [ 0.7488904600000000, 0.8105703399999999, 0.1886471400000000 ]
mass: 180.947880
- symbol: Ta # 10
coordinates: [ 0.7473335200000000, 0.1172451900000000, 0.6082649500000000 ]
mass: 180.947880
- symbol: Ta # 11
coordinates: [ 0.7511095400000000, 0.6894296600000001, 0.8113528600000000 ]
mass: 180.947880
- symbol: Ta # 12
coordinates: [ 0.7511095400000000, 0.3105703400000000, 0.8113528600000000 ]
mass: 180.947880
- symbol: Ta # 13
coordinates: [ 0.7522410400000000, 0.0000000000000000, 0.3139249400000000 ]
mass: 180.947880
- symbol: Ta # 14
coordinates: [ 0.2522410400000000, 0.5000000000000000, 0.6860750600000000 ]
mass: 180.947880
- symbol: Ta # 15
coordinates: [ 0.2477589600000000, 0.0000000000000000, 0.3139249400000000 ]
mass: 180.947880
- symbol: Ta # 16
coordinates: [ 0.7488904600000000, 0.1894296600000000, 0.1886471400000000 ]
mass: 180.947880
- symbol: Ta # 17
coordinates: [ 0.7477589600000000, 0.5000000000000000, 0.6860750600000000 ]
mass: 180.947880
- symbol: Ta # 18
coordinates: [ 0.2511095400000000, 0.1894296600000000, 0.1886471400000000 ]
mass: 180.947880
- symbol: Ta # 19
coordinates: [ 0.7526664800000000, 0.3827548100000000, 0.3917350500000000 ]
mass: 180.947880
- symbol: Ta # 20
coordinates: [ 0.2488904600000000, 0.6894296600000001, 0.8113528600000000 ]
mass: 180.947880
- symbol: Ta # 21
coordinates: [ 0.2500624900000000, 0.0000000000000000, 0.9477790600000000 ]
mass: 180.947880
- symbol: Ta # 22
coordinates: [ 0.7500624900000000, 0.5000000000000000, 0.0522209400000000 ]
mass: 180.947880
- symbol: Ta # 23
coordinates: [ 0.2499375100000000, 0.5000000000000000, 0.0522209400000000 ]
mass: 180.947880
- symbol: Ta # 24
coordinates: [ 0.2473335200000000, 0.6172451900000000, 0.3917350500000000 ]
mass: 180.947880
- symbol: Ta # 25
coordinates: [ 0.7499375100000000, 0.0000000000000000, 0.9477790600000000 ]
mass: 180.947880
- symbol: Ta # 26
coordinates: [ 0.2526664800000000, 0.8827548100000000, 0.6082649500000000 ]
mass: 180.947880
- symbol: Ta # 27
coordinates: [ 0.2473335200000000, 0.3827548100000000, 0.3917350500000000 ]
mass: 180.947880
- symbol: Ta # 28
coordinates: [ 0.2526664800000000, 0.1172451900000000, 0.6082649500000000 ]
mass: 180.947880
- symbol: Ta # 29
coordinates: [ 0.7473335200000000, 0.8827548100000000, 0.6082649500000000 ]
mass: 180.947880
- symbol: Ta # 30
coordinates: [ 0.2511095400000000, 0.8105703399999999, 0.1886471400000000 ]
mass: 180.947880
- symbol: Ta # 31
coordinates: [ 0.2488904600000000, 0.3105703400000000, 0.8113528600000000 ]
mass: 180.947880
- symbol: Ta # 32
coordinates: [ 0.7526664800000000, 0.6172451900000000, 0.3917350500000000 ]
mass: 180.947880
- symbol: O # 33
coordinates: [ 0.0000000000000000, 0.8908958500000000, 0.6034978900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7505033900000000, 0.1187419000000000, 0.3816803600000000 ]
mass: 15.999400
- symbol: O # 35
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mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5000000000000000, 0.1497127200000000, 0.5854976100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7175565500000000, 0.4253741700000000, 0.8735023900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7824434500000000, 0.0746258300000000, 0.1264976100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2037353400000000, 0.7697026100000000, 0.6598172200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0000000000000000, 0.3502872800000000, 0.4145023900000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2505033900000000, 0.3812581000000000, 0.6183196399999999 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2209916900000000, 0.5000000000000000, 0.4483352300000000 ]
mass: 15.999400
- symbol: O # 43
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mass: 15.999400
- symbol: O # 44
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- symbol: O # 45
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- symbol: O # 46
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mass: 15.999400
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- symbol: O # 59
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- symbol: O # 65
coordinates: [ 0.2037353400000000, 0.2302973900000000, 0.6598172200000000 ]
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- symbol: O # 66
coordinates: [ 0.2962646600000000, 0.2697026100000000, 0.3401827800000000 ]
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- symbol: O # 67
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- symbol: O # 68
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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
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.
