Materials id 530714 / Ba14AlSb11 / I4_1/acd (142)¶
- Date page updated: 2018-4-17
- Space group type: I4_1/acd (142) / I 4bw 2aw -1bw
- Number of formula units (Z): 8
- Phonon raw data:
mp-530714-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-530714/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 18.2250721599999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 18.2250721599999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 24.0793133399999988 ] # c
points:
- symbol: Al # 1
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mass: 26.981539
- symbol: Al # 2
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 3
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 4
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 5
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mass: 26.981539
- symbol: Al # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 7
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 8
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Ba # 9
coordinates: [ 0.3424869300000000, 0.8166262200000000, 0.7185078200000000 ]
mass: 137.327000
- symbol: Ba # 10
coordinates: [ 0.3166262200000000, 0.3424869300000000, 0.9685078200000000 ]
mass: 137.327000
- symbol: Ba # 11
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mass: 137.327000
- symbol: Ba # 12
coordinates: [ 0.0452815400000000, 0.3209394600000000, 0.4531189100000000 ]
mass: 137.327000
- symbol: Ba # 13
coordinates: [ 0.3166262200000000, 0.6575130700000000, 0.4685078200000000 ]
mass: 137.327000
- symbol: Ba # 14
coordinates: [ 0.1575130700000000, 0.3166262200000000, 0.7185078200000000 ]
mass: 137.327000
- symbol: Ba # 15
coordinates: [ 0.1833737800000000, 0.8424869300000000, 0.9685078200000000 ]
mass: 137.327000
- symbol: Ba # 16
coordinates: [ 0.3424869300000000, 0.1833737800000000, 0.2185078200000000 ]
mass: 137.327000
- symbol: Ba # 17
coordinates: [ 0.4806151900000000, 0.8744291300000000, 0.1250631600000000 ]
mass: 137.327000
- symbol: Ba # 18
coordinates: [ 0.0452815400000000, 0.6790605400000000, 0.9531189100000000 ]
mass: 137.327000
- symbol: Ba # 19
coordinates: [ 0.8744291300000000, 0.9806151900000000, 0.8750631600000000 ]
mass: 137.327000
- symbol: Ba # 20
coordinates: [ 0.6790605400000000, 0.5452815400000000, 0.7031189100000000 ]
mass: 137.327000
- symbol: Ba # 21
coordinates: [ 0.8744291300000000, 0.4806151900000000, 0.3749368400000000 ]
mass: 137.327000
- symbol: Ba # 22
coordinates: [ 0.6575130700000000, 0.1833737800000000, 0.7185078200000000 ]
mass: 137.327000
- symbol: Ba # 23
coordinates: [ 0.4806151900000000, 0.3744291300000000, 0.1249368400000000 ]
mass: 137.327000
- symbol: Ba # 24
coordinates: [ 0.9547184600000000, 0.3209394600000000, 0.9531189100000000 ]
mass: 137.327000
- symbol: Ba # 25
coordinates: [ 0.1428758900000000, 0.2500000000000000, 0.8750000000000000 ]
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- symbol: Ba # 26
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- symbol: Ba # 27
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mass: 137.327000
- symbol: Ba # 28
coordinates: [ 0.2500000000000000, 0.6428758900000000, 0.6250000000000000 ]
mass: 137.327000
- symbol: Ba # 29
coordinates: [ 0.6255708700000000, 0.4806151900000000, 0.8750631600000000 ]
mass: 137.327000
- symbol: Ba # 30
coordinates: [ 0.9806151900000000, 0.6255708700000000, 0.1250631600000000 ]
mass: 137.327000
- symbol: Ba # 31
coordinates: [ 0.7500000000000000, 0.6428758900000000, 0.1250000000000000 ]
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- symbol: Ba # 32
coordinates: [ 0.6428758900000000, 0.2500000000000000, 0.8750000000000000 ]
mass: 137.327000
- symbol: Ba # 33
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- symbol: Ba # 34
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mass: 137.327000
- symbol: Ba # 35
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mass: 137.327000
- symbol: Ba # 36
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- symbol: Ba # 37
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- symbol: Ba # 38
coordinates: [ 0.3209394600000000, 0.0452815400000000, 0.0468810900000000 ]
mass: 137.327000
- symbol: Ba # 39
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mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.1255708700000000, 0.4806151900000000, 0.8749368400000000 ]
mass: 137.327000
- symbol: Ba # 41
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- symbol: Ba # 42
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- symbol: Ba # 43
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- symbol: Ba # 44
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- symbol: Ba # 45
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- symbol: Ba # 46
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- symbol: Ba # 47
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- symbol: Ba # 48
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- symbol: Ba # 49
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- symbol: Ba # 50
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- symbol: Ba # 51
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- symbol: Ba # 52
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- symbol: Ba # 53
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- symbol: Ba # 54
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- symbol: Ba # 55
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- symbol: Ba # 56
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- symbol: Ba # 57
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mass: 137.327000
- symbol: Ba # 58
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mass: 137.327000
- symbol: Ba # 59
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- symbol: Ba # 60
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- symbol: Ba # 61
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- symbol: Ba # 62
coordinates: [ 0.1790605400000000, 0.4547184600000000, 0.5468810900000000 ]
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- symbol: Ba # 63
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mass: 137.327000
- symbol: Ba # 64
coordinates: [ 0.1575130700000000, 0.1833737800000000, 0.0314921800000000 ]
mass: 137.327000
- symbol: Ba # 65
coordinates: [ 0.8424869300000000, 0.3166262200000000, 0.2185078200000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.8166262200000000, 0.8424869300000000, 0.4685078200000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.8209394600000000, 0.0452815400000000, 0.7031189100000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.5452815400000000, 0.8209394600000000, 0.9531189100000000 ]
mass: 137.327000
- symbol: Ba # 69
coordinates: [ 0.8166262200000000, 0.1575130700000000, 0.9685078200000000 ]
mass: 137.327000
- symbol: Ba # 70
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mass: 137.327000
- symbol: Ba # 71
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- symbol: Ba # 72
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- symbol: Ba # 73
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- symbol: Ba # 74
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- symbol: Ba # 75
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- symbol: Ba # 76
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- symbol: Ba # 77
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- symbol: Ba # 78
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- symbol: Ba # 79
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- symbol: Ba # 80
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- symbol: Ba # 81
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- symbol: Ba # 82
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- symbol: Ba # 83
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- symbol: Ba # 84
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- symbol: Ba # 92
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- symbol: Ba # 93
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- symbol: Ba # 94
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mass: 121.760000
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coordinates: [ 0.0019108300000000, 0.1312376900000000, 0.9411560000000000 ]
mass: 121.760000
- symbol: Sb # 181
coordinates: [ 0.6312376900000000, 0.0019108300000000, 0.1911560000000000 ]
mass: 121.760000
- symbol: Sb # 182
coordinates: [ 0.6282737200000000, 0.1282737200000000, 0.0000000000000000 ]
mass: 121.760000
- symbol: Sb # 183
coordinates: [ 0.6282737200000000, 0.6282737200000000, 0.2500000000000000 ]
mass: 121.760000
- symbol: Sb # 184
coordinates: [ 0.3670342700000000, 0.7255321100000000, 0.1719445100000000 ]
mass: 121.760000
- symbol: Sb # 185
coordinates: [ 0.2255321100000000, 0.3670342700000000, 0.4219445100000000 ]
mass: 121.760000
- symbol: Sb # 186
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 187
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 121.760000
- symbol: Sb # 188
coordinates: [ 0.2744678900000000, 0.6329657300000000, 0.3280554900000000 ]
mass: 121.760000
- symbol: Sb # 189
coordinates: [ 0.1329657300000000, 0.2744678900000000, 0.5780554900000000 ]
mass: 121.760000
- symbol: Sb # 190
coordinates: [ 0.8717262800000000, 0.3717262800000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 191
coordinates: [ 0.8717262800000000, 0.8717262800000000, 0.7500000000000000 ]
mass: 121.760000
- symbol: Sb # 192
coordinates: [ 0.8687623100000000, 0.9980891700000000, 0.5588440000000000 ]
mass: 121.760000
- symbol: Sb # 193
coordinates: [ 0.4980891700000000, 0.8687623100000000, 0.8088440000000000 ]
mass: 121.760000
- symbol: Sb # 194
coordinates: [ 0.7255321100000000, 0.1329657300000000, 0.4219445100000000 ]
mass: 121.760000
- symbol: Sb # 195
coordinates: [ 0.6329657300000000, 0.7255321100000000, 0.6719445100000000 ]
mass: 121.760000
- symbol: Sb # 196
coordinates: [ 0.8717262800000000, 0.1282737200000000, 0.2500000000000000 ]
mass: 121.760000
- symbol: Sb # 197
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 121.760000
- symbol: Sb # 198
coordinates: [ 0.3717262800000000, 0.1282737200000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 199
coordinates: [ 0.4980891700000000, 0.1312376900000000, 0.3088440000000000 ]
mass: 121.760000
- symbol: Sb # 200
coordinates: [ 0.1312376900000000, 0.9980891700000000, 0.0588440000000000 ]
mass: 121.760000
- symbol: Sb # 201
coordinates: [ 0.5019108300000000, 0.8687623100000000, 0.3088440000000000 ]
mass: 121.760000
- symbol: Sb # 202
coordinates: [ 0.8687623100000000, 0.0019108300000000, 0.0588440000000000 ]
mass: 121.760000
- symbol: Sb # 203
coordinates: [ 0.6312376900000000, 0.5019108300000000, 0.0588440000000000 ]
mass: 121.760000
- symbol: Sb # 204
coordinates: [ 0.0019108300000000, 0.6312376900000000, 0.3088440000000000 ]
mass: 121.760000
- symbol: Sb # 205
coordinates: [ 0.7744678900000000, 0.3670342700000000, 0.9219445100000000 ]
mass: 121.760000
- symbol: Sb # 206
coordinates: [ 0.8670342700000000, 0.7744678900000000, 0.1719445100000000 ]
mass: 121.760000
- symbol: Sb # 207
coordinates: [ 0.6329657300000000, 0.2744678900000000, 0.1719445100000000 ]
mass: 121.760000
- symbol: Sb # 208
coordinates: [ 0.7744678900000000, 0.6329657300000000, 0.4219445100000000 ]
mass: 121.760000
poscar_order:
- 1
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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.
