Materials id 555211 / SiO2 / I4/mmm (139)¶
- Date page updated: 2018-4-17
- Space group type: I4/mmm (139) / -I 4 2
- Number of formula units (Z): 32
- Phonon raw data:
mp-555211-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-555211/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.2081879299999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.2081879299999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.3281514500000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.8902839500000000, 0.3902839500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.8902839500000000, 0.3902839500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.2337245800000000, 0.6113165600000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.1113165600000000, 0.2662754200000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.8902839500000000, 0.6097160500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.1097160500000000, 0.6097160500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.1113165600000000, 0.7337245800000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.7662754200000000, 0.3886834400000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.7662754200000000, 0.6113165600000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.1097160500000000, 0.6097160500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.8902839500000000, 0.6097160500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.8886834400000000, 0.7337245800000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.8886834400000000, 0.2662754200000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.1097160500000000, 0.3902839500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.1097160500000000, 0.3902839500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.2337245800000000, 0.3886834400000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.3902839500000000, 0.8902839500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.3902839500000000, 0.8902839500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.7337245800000000, 0.1113165600000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.6113165600000000, 0.7662754200000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.3902839500000000, 0.1097160500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.6097160500000000, 0.1097160500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.6113165600000000, 0.2337245800000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.2662754200000000, 0.8886834400000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.2662754200000000, 0.1113165600000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.6097160500000000, 0.1097160500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.3902839500000000, 0.1097160500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.3886834400000000, 0.2337245800000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.3886834400000000, 0.7662754200000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.6097160500000000, 0.8902839500000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.6097160500000000, 0.8902839500000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.7337245800000000, 0.8886834400000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: O # 33
coordinates: [ 0.0000000000000000, 0.7574592000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1737556100000000, 0.6394370100000000, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8732206500000000, 0.5000000000000000, 0.7873152500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1267793500000000, 0.5000000000000000, 0.2126847500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8605629900000000, 0.3262443900000000, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8320976900000000, 0.1679023100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1394370100000000, 0.3262443900000000, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8262443900000001, 0.3605629900000000, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8732206500000000, 0.5000000000000000, 0.2126847500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1394370100000000, 0.6737556099999999, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8605629900000000, 0.6737556099999999, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1737556100000000, 0.6394370100000000, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.2574592000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0000000000000000, 0.2425408000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.0000000000000000, 0.6267793500000000, 0.7126847500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8605629900000000, 0.3262443900000000, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.0000000000000000, 0.6267793500000000, 0.2873152500000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6679023100000000, 0.3320976900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1737556100000000, 0.3605629900000000, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.8262443900000001, 0.6394370100000000, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.7425408000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.1679023100000000, 0.1679023100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8262443900000001, 0.3605629900000000, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.0000000000000000, 0.3732206500000000, 0.2873152500000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.8605629900000000, 0.6737556099999999, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.8262443900000001, 0.6394370100000000, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.1394370100000000, 0.3262443900000000, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.1394370100000000, 0.6737556099999999, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.1737556100000000, 0.3605629900000000, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.3320976900000000, 0.3320976900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.1267793500000000, 0.5000000000000000, 0.7873152500000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.0000000000000000, 0.3732206500000000, 0.7126847500000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.5000000000000000, 0.2574592000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.6737556099999999, 0.1394370100000000, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.3732206500000000, 0.0000000000000000, 0.2873152500000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.6267793500000000, 0.0000000000000000, 0.7126847500000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.3605629900000000, 0.8262443900000001, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.3320976900000000, 0.6679023100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.6394370100000000, 0.8262443900000001, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.3262443900000000, 0.8605629900000000, 0.8724353000000000 ]
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- symbol: O # 73
coordinates: [ 0.3732206500000000, 0.0000000000000000, 0.7126847500000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.6394370100000000, 0.1737556100000000, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.3605629900000000, 0.1737556100000000, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.6737556099999999, 0.1394370100000000, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 77
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mass: 15.999400
- symbol: O # 78
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mass: 15.999400
- symbol: O # 79
coordinates: [ 0.5000000000000000, 0.1267793500000000, 0.2126847500000000 ]
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- symbol: O # 80
coordinates: [ 0.3605629900000000, 0.8262443900000001, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 81
coordinates: [ 0.5000000000000000, 0.1267793500000000, 0.7873152500000000 ]
mass: 15.999400
- symbol: O # 82
coordinates: [ 0.1679023100000000, 0.8320976900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.6737556099999999, 0.8605629900000000, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.3262443900000000, 0.1394370100000000, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 85
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mass: 15.999400
- symbol: O # 86
coordinates: [ 0.6679023100000000, 0.6679023100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 87
coordinates: [ 0.3262443900000000, 0.8605629900000000, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 88
coordinates: [ 0.5000000000000000, 0.8732206500000000, 0.7873152500000000 ]
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- symbol: O # 89
coordinates: [ 0.3605629900000000, 0.1737556100000000, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.3262443900000000, 0.1394370100000000, 0.1275647000000000 ]
mass: 15.999400
- symbol: O # 91
coordinates: [ 0.6394370100000000, 0.8262443900000001, 0.3724353000000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.6394370100000000, 0.1737556100000000, 0.6275647000000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.6737556099999999, 0.8605629900000000, 0.8724353000000000 ]
mass: 15.999400
- symbol: O # 94
coordinates: [ 0.8320976900000000, 0.8320976900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 95
coordinates: [ 0.6267793500000000, 0.0000000000000000, 0.2873152500000000 ]
mass: 15.999400
- symbol: O # 96
coordinates: [ 0.5000000000000000, 0.8732206500000000, 0.2126847500000000 ]
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.
