Materials id 542678 / AlAs(H2O3)2 / Pbca (61)¶
- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data:
mp-542678-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-542678/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7251912199999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.7473089999999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.0712727399999995 ] # c
points:
- symbol: Al # 1
coordinates: [ 0.1500762000000000, 0.1829914800000000, 0.1269702600000000 ]
mass: 26.981539
- symbol: Al # 2
coordinates: [ 0.6500762000000000, 0.3170085200000000, 0.8730297400000000 ]
mass: 26.981539
- symbol: Al # 3
coordinates: [ 0.8499238000000000, 0.6829914800000000, 0.3730297400000000 ]
mass: 26.981539
- symbol: Al # 4
coordinates: [ 0.3499238000000000, 0.8170085200000000, 0.6269702600000000 ]
mass: 26.981539
- symbol: Al # 5
coordinates: [ 0.8499238000000000, 0.8170085200000000, 0.8730297400000000 ]
mass: 26.981539
- symbol: Al # 6
coordinates: [ 0.3499238000000000, 0.6829914800000000, 0.1269702600000000 ]
mass: 26.981539
- symbol: Al # 7
coordinates: [ 0.1500762000000000, 0.3170085200000000, 0.6269702600000000 ]
mass: 26.981539
- symbol: Al # 8
coordinates: [ 0.6500762000000000, 0.1829914800000000, 0.3730297400000000 ]
mass: 26.981539
- symbol: As # 9
coordinates: [ 0.0339153400000000, 0.8654115500000000, 0.1514774400000000 ]
mass: 74.921600
- symbol: As # 10
coordinates: [ 0.5339153400000000, 0.6345884500000000, 0.8485225600000000 ]
mass: 74.921600
- symbol: As # 11
coordinates: [ 0.9660846600000000, 0.3654115500000000, 0.3485225600000000 ]
mass: 74.921600
- symbol: As # 12
coordinates: [ 0.4660846600000000, 0.1345884500000000, 0.6514774400000000 ]
mass: 74.921600
- symbol: As # 13
coordinates: [ 0.9660846600000000, 0.1345884500000000, 0.8485225600000000 ]
mass: 74.921600
- symbol: As # 14
coordinates: [ 0.4660846600000000, 0.3654115500000000, 0.1514774400000000 ]
mass: 74.921600
- symbol: As # 15
coordinates: [ 0.0339153400000000, 0.6345884500000000, 0.6514774400000000 ]
mass: 74.921600
- symbol: As # 16
coordinates: [ 0.5339153400000000, 0.8654115500000000, 0.3485225600000000 ]
mass: 74.921600
- symbol: O # 17
coordinates: [ 0.0038636600000000, 0.0367747500000000, 0.1400300200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5038636600000000, 0.4632252500000000, 0.8599699800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9961363400000000, 0.5367747500000000, 0.3599699800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4961363400000000, 0.9632252500000000, 0.6400300200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9961363400000000, 0.9632252500000000, 0.8599699800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4961363400000000, 0.5367747500000000, 0.1400300200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0038636600000000, 0.4632252500000000, 0.6400300200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5038636600000000, 0.0367747500000000, 0.3599699800000000 ]
mass: 15.999400
- symbol: O # 25
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mass: 15.999400
- symbol: O # 26
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mass: 15.999400
- symbol: O # 27
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mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4995739900000000, 0.1957576100000000, 0.8050585200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9995739900000000, 0.1957576100000000, 0.6949414800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4995739900000000, 0.3042423900000000, 0.3050585200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0004260100000000, 0.6957576100000000, 0.8050585200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5004260100000000, 0.8042423900000000, 0.1949414800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2196016000000000, 0.8377305700000000, 0.1089434100000000 ]
mass: 15.999400
- symbol: O # 34
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mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7803984000000000, 0.3377305700000000, 0.3910565900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2803984000000000, 0.1622694300000000, 0.6089434100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7803984000000000, 0.1622694300000000, 0.8910565900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2803984000000000, 0.3377305700000000, 0.1089434100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2196016000000000, 0.6622694300000000, 0.6089434100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7196016000000000, 0.8377305700000000, 0.3910565900000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.9150146600000000, 0.7796112500000000, 0.0467383300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.4150146600000000, 0.7203887500000000, 0.9532616699999999 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0849853400000000, 0.2796112500000000, 0.4532616700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5849853400000000, 0.2203887500000000, 0.5467383300000001 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0849853400000000, 0.2203887500000000, 0.9532616699999999 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.5849853400000000, 0.2796112500000000, 0.0467383300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9150146600000000, 0.7203887500000000, 0.5467383300000001 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4150146600000000, 0.7796112500000000, 0.4532616700000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.2262991500000000, 0.1242810300000000, 0.2940584800000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.7262991500000000, 0.3757189700000000, 0.7059415200000000 ]
mass: 15.999400
- symbol: O # 51
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mass: 15.999400
- symbol: O # 52
coordinates: [ 0.2737008500000000, 0.8757189700000000, 0.7940584800000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.7737008500000000, 0.8757189700000000, 0.7059415200000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.2737008500000000, 0.6242810300000000, 0.2940584800000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.2262991500000000, 0.3757189700000000, 0.7940584800000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7262991500000000, 0.1242810300000000, 0.2059415200000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.3172821800000000, 0.0740083100000000, 0.0561508800000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.8172821800000000, 0.4259916900000000, 0.9438491200000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.6827178200000000, 0.5740083100000000, 0.4438491200000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.1827178200000000, 0.9259916900000000, 0.5561508800000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.6827178200000000, 0.9259916900000000, 0.9438491200000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.1827178200000000, 0.5740083100000000, 0.0561508800000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.3172821800000000, 0.4259916900000000, 0.5561508800000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.8172821800000000, 0.0740083100000000, 0.4438491200000000 ]
mass: 15.999400
- symbol: H # 65
coordinates: [ 0.1813581500000000, 0.1807330300000000, 0.3702654500000000 ]
mass: 1.007940
- symbol: H # 66
coordinates: [ 0.6813581500000000, 0.3192669700000000, 0.6297345500000000 ]
mass: 1.007940
- symbol: H # 67
coordinates: [ 0.8186418500000000, 0.6807330300000000, 0.1297345500000000 ]
mass: 1.007940
- symbol: H # 68
coordinates: [ 0.3186418500000000, 0.8192669700000000, 0.8702654500000000 ]
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- symbol: H # 69
coordinates: [ 0.8186418500000000, 0.8192669700000000, 0.6297345500000000 ]
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- symbol: H # 70
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- symbol: H # 71
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- symbol: H # 72
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- symbol: H # 80
coordinates: [ 0.8366621700000000, 0.0997529000000000, 0.1874438600000000 ]
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- symbol: H # 83
coordinates: [ 0.6374957900000000, 0.5965937100000001, 0.5306188900000000 ]
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- symbol: H # 88
coordinates: [ 0.8625042100000000, 0.0965937100000000, 0.5306188900000000 ]
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- symbol: H # 89
coordinates: [ 0.2949011300000000, 0.9710551400000000, 0.0662351200000000 ]
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- symbol: H # 90
coordinates: [ 0.7949011300000000, 0.5289448600000000, 0.9337648800000000 ]
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- symbol: H # 91
coordinates: [ 0.7050988700000000, 0.4710551400000000, 0.4337648800000000 ]
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- symbol: H # 92
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- symbol: H # 96
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mass: 1.007940
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.
