Materials id 553993 / SiO2 / I4_1/amd (141)¶
- Date page updated: 2018-4-17
- Space group type: I4_1/amd (141) / I 4bw 2bw -1bw
- Number of formula units (Z): 32
- Phonon raw data:
mp-553993-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-553993/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9700692899999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.9700692899999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 20.8863278600000015 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.1513116400000000, 0.3377300400000000, 0.8204609700000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.1622699600000000, 0.6513116400000000, 0.6795390300000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.1513116400000000, 0.6622699600000000, 0.8204609700000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.6622699600000000, 0.3486883600000000, 0.0704609700000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.8377300400000000, 0.6513116400000000, 0.6795390300000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.6622699600000000, 0.6513116400000000, 0.0704609700000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.3377300400000000, 0.3486883600000000, 0.0704609700000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.3377300400000000, 0.6513116400000000, 0.0704609700000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.8486883600000000, 0.6622699600000000, 0.8204609700000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.8486883600000000, 0.3377300400000000, 0.8204609700000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.3486883600000000, 0.6622699600000000, 0.9295390300000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.6513116400000000, 0.3377300400000000, 0.9295390300000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.8377300400000000, 0.3486883600000000, 0.6795390300000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.1622699600000000, 0.3486883600000000, 0.6795390300000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.6513116400000000, 0.6622699600000000, 0.9295390300000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.3486883600000000, 0.3377300400000000, 0.9295390300000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.6513116400000000, 0.8377300400000000, 0.3204609700000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.6622699600000000, 0.1513116400000000, 0.1795390300000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.6513116400000000, 0.1622699600000000, 0.3204609700000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.1622699600000000, 0.8486883600000000, 0.5704609700000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.3377300400000000, 0.1513116400000000, 0.1795390300000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.1622699600000000, 0.1513116400000000, 0.5704609700000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.8377300400000000, 0.8486883600000000, 0.5704609700000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.8377300400000000, 0.1513116400000000, 0.5704609700000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.3486883600000000, 0.1622699600000000, 0.3204609700000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.3486883600000000, 0.8377300400000000, 0.3204609700000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.8486883600000000, 0.1622699600000000, 0.4295390300000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.1513116400000000, 0.8377300400000000, 0.4295390300000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.3377300400000000, 0.8486883600000000, 0.1795390300000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.6622699600000000, 0.8486883600000000, 0.1795390300000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.1513116400000000, 0.1622699600000000, 0.4295390300000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.8486883600000000, 0.8377300400000000, 0.4295390300000000 ]
mass: 28.085500
- symbol: O # 33
coordinates: [ 0.7187468500000000, 0.5000000000000000, 0.0818006900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8514189400000000, 0.5000000000000000, 0.8243770100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1485810600000000, 0.5000000000000000, 0.8243770100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6485810600000000, 0.5000000000000000, 0.9256229900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0000000000000000, 0.3514189400000000, 0.6756229900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5000000000000000, 0.7187468500000000, 0.9181993100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5000000000000000, 0.6485810600000000, 0.0743770100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7777446700000000, 0.7500000000000000, 0.6250000000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7500000000000000, 0.2777446700000000, 0.8750000000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2062388000000000, 0.7062388000000001, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5000000000000000, 0.2812531500000000, 0.9181993100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3514189400000000, 0.5000000000000000, 0.9256229900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5000000000000000, 0.3514189400000000, 0.0743770100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0000000000000000, 0.6485810600000000, 0.6756229900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.7937611999999999, 0.2937612000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.2937612000000000, 0.2937612000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.2500000000000000, 0.2777446700000000, 0.8750000000000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.7812531500000000, 0.5000000000000000, 0.6681993100000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.7062388000000001, 0.2937612000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.2500000000000000, 0.7222553300000000, 0.8750000000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.0000000000000000, 0.7187468500000000, 0.8318006900000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.2187468500000000, 0.5000000000000000, 0.6681993100000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.7937611999999999, 0.7062388000000001, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2937612000000000, 0.7062388000000001, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.2812531500000000, 0.5000000000000000, 0.0818006900000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.7222553300000000, 0.7500000000000000, 0.1250000000000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.2062388000000000, 0.2937612000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.7062388000000001, 0.7062388000000001, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.0000000000000000, 0.2812531500000000, 0.8318006900000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.7777446700000000, 0.2500000000000000, 0.6250000000000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.7500000000000000, 0.7222553300000000, 0.8750000000000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.7222553300000000, 0.2500000000000000, 0.1250000000000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.2187468500000000, 0.0000000000000000, 0.5818006900000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.3514189400000000, 0.0000000000000000, 0.3243770100000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.6485810600000000, 0.0000000000000000, 0.3243770100000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.1485810600000000, 0.0000000000000000, 0.4256229900000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.5000000000000000, 0.8514189400000000, 0.1756229900000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.0000000000000000, 0.2187468500000000, 0.4181993100000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.0000000000000000, 0.1485810600000000, 0.5743770100000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.2777446700000000, 0.2500000000000000, 0.1250000000000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.2500000000000000, 0.7777446700000000, 0.3750000000000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.7062388000000001, 0.2062388000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.0000000000000000, 0.7812531500000000, 0.4181993100000000 ]
mass: 15.999400
- symbol: O # 76
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mass: 15.999400
- symbol: O # 77
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mass: 15.999400
- symbol: O # 78
coordinates: [ 0.5000000000000000, 0.1485810600000000, 0.1756229900000000 ]
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- symbol: O # 79
coordinates: [ 0.2937612000000000, 0.7937611999999999, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 80
coordinates: [ 0.7937611999999999, 0.7937611999999999, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 81
coordinates: [ 0.7500000000000000, 0.7777446700000000, 0.3750000000000000 ]
mass: 15.999400
- symbol: O # 82
coordinates: [ 0.2812531500000000, 0.0000000000000000, 0.1681993100000000 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.2062388000000000, 0.7937611999999999, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.7500000000000000, 0.2222553300000000, 0.3750000000000000 ]
mass: 15.999400
- symbol: O # 85
coordinates: [ 0.5000000000000000, 0.2187468500000000, 0.3318006900000000 ]
mass: 15.999400
- symbol: O # 86
coordinates: [ 0.7187468500000000, 0.0000000000000000, 0.1681993100000000 ]
mass: 15.999400
- symbol: O # 87
coordinates: [ 0.2937612000000000, 0.2062388000000000, 0.2500000000000000 ]
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- symbol: O # 88
coordinates: [ 0.7937611999999999, 0.2062388000000000, 0.5000000000000000 ]
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- symbol: O # 89
coordinates: [ 0.7812531500000000, 0.0000000000000000, 0.5818006900000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.2222553300000000, 0.2500000000000000, 0.6250000000000000 ]
mass: 15.999400
- symbol: O # 91
coordinates: [ 0.7062388000000001, 0.7937611999999999, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.2062388000000000, 0.2062388000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.5000000000000000, 0.7812531500000000, 0.3318006900000000 ]
mass: 15.999400
- symbol: O # 94
coordinates: [ 0.2777446700000000, 0.7500000000000000, 0.1250000000000000 ]
mass: 15.999400
- symbol: O # 95
coordinates: [ 0.2500000000000000, 0.2222553300000000, 0.3750000000000000 ]
mass: 15.999400
- symbol: O # 96
coordinates: [ 0.2222553300000000, 0.7500000000000000, 0.6250000000000000 ]
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.
