Materials id 23087 / Mg3B7ClO13 / Pca2_1 (29)¶
- Date page updated: 2018-4-17
- Space group type: Pca2_1 (29) / P 2c -2ac
- Number of formula units (Z): 4
- Phonon raw data:
mp-23087-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-23087/
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, 8.5580467700000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.1214977000000008 ] # c
points:
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- symbol: B # 2
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mass: 10.811000
- symbol: B # 3
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- symbol: B # 4
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mass: 10.811000
- symbol: B # 5
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mass: 10.811000
- symbol: B # 6
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- symbol: B # 7
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- symbol: B # 8
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- symbol: B # 9
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- symbol: B # 10
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- symbol: B # 11
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- symbol: B # 12
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- symbol: B # 13
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mass: 10.811000
- symbol: B # 14
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- symbol: B # 15
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- symbol: B # 16
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mass: 10.811000
- symbol: B # 17
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- symbol: B # 18
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- symbol: B # 19
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- symbol: B # 20
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- symbol: B # 21
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- symbol: B # 22
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- symbol: B # 23
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- symbol: B # 24
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mass: 10.811000
- symbol: B # 25
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- symbol: B # 26
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mass: 10.811000
- symbol: B # 27
coordinates: [ 0.0017754000000000, 0.0021811700000000, 0.5006115300000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.9982246000000000, 0.9978188300000000, 0.0006115300000000 ]
mass: 10.811000
- symbol: O # 29
coordinates: [ 0.9577066100000000, 0.6703992800000000, 0.0243860200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8822314900000000, 0.3300175900000000, 0.6851131600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3822314900000000, 0.6699824100000000, 0.6851131600000000 ]
mass: 15.999400
- symbol: O # 32
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mass: 15.999400
- symbol: O # 33
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- symbol: O # 34
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- symbol: O # 35
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- symbol: O # 36
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- symbol: O # 37
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mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9670590300000000, 0.8367536400000000, 0.5213423200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4670590300000000, 0.1632463600000000, 0.5213423200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5329409700000000, 0.8367536400000000, 0.0213423200000000 ]
mass: 15.999400
- symbol: O # 41
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mass: 15.999400
- symbol: O # 42
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- symbol: O # 43
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- symbol: O # 44
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- symbol: O # 45
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- symbol: O # 46
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- symbol: O # 47
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- symbol: O # 48
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- symbol: O # 51
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- symbol: O # 52
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mass: 15.999400
- symbol: O # 53
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- symbol: O # 54
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- symbol: O # 55
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- symbol: O # 61
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- symbol: O # 62
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- symbol: O # 63
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- symbol: O # 64
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- symbol: O # 65
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- symbol: O # 66
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- symbol: O # 67
coordinates: [ 0.3278195300000000, 0.8746112300000000, 0.8148718800000000 ]
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- symbol: O # 68
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- symbol: O # 80
coordinates: [ 0.0495632300000000, 0.5901412300000000, 0.5949629300000000 ]
mass: 15.999400
- symbol: Mg # 81
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mass: 24.305000
- symbol: Mg # 82
coordinates: [ 0.4832264900000000, 0.4695856400000000, 0.7504445100000000 ]
mass: 24.305000
- symbol: Mg # 83
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- symbol: Mg # 84
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- symbol: Mg # 85
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- symbol: Mg # 86
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mass: 24.305000
- symbol: Mg # 87
coordinates: [ 0.9836221500000000, 0.9691438900000000, 0.7531431800000000 ]
mass: 24.305000
- symbol: Mg # 88
coordinates: [ 0.0163778500000000, 0.0308561100000000, 0.2531431800000000 ]
mass: 24.305000
- symbol: Mg # 89
coordinates: [ 0.7417169800000000, 0.7488134600000000, 0.9747669200000000 ]
mass: 24.305000
- symbol: Mg # 90
coordinates: [ 0.7582830200000000, 0.7488134600000000, 0.4747669200000000 ]
mass: 24.305000
- symbol: Mg # 91
coordinates: [ 0.2582830200000000, 0.2511865400000000, 0.4747669200000000 ]
mass: 24.305000
- symbol: Mg # 92
coordinates: [ 0.2417169800000000, 0.2511865400000000, 0.9747669200000000 ]
mass: 24.305000
- symbol: Cl # 93
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mass: 35.453000
- symbol: Cl # 94
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- symbol: Cl # 95
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- symbol: Cl # 96
coordinates: [ 0.7232035100000000, 0.7497495199999999, 0.2626990700000000 ]
mass: 35.453000
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.
