mp-5730-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5522820300000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -6.2761410199999998, 10.8705951100000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.6605238300000007 ] # c
points:
- symbol: B # 1
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mass: 10.811000
- symbol: B # 2
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mass: 10.811000
- symbol: B # 3
coordinates: [ 0.5364894300000000, 0.2909451500000000, 0.3405902500000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.0423881900000000, 0.1301772400000000, 0.5072569200000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.8698227600000000, 0.9122109500000000, 0.5072569200000000 ]
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- symbol: B # 6
coordinates: [ 0.0877890500000000, 0.9576118100000000, 0.5072569200000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0225304600000000, 0.1237874200000000, 0.2435572400000000 ]
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- symbol: B # 8
coordinates: [ 0.1012569600000000, 0.9774695400000000, 0.2435572400000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.8762125800000000, 0.8987430400000000, 0.2435572400000000 ]
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- symbol: B # 10
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- symbol: B # 11
coordinates: [ 0.0225304600000000, 0.8987430400000000, 0.7435572400000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.8762125800000000, 0.9774695400000000, 0.7435572400000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.3757215200000000, 0.5788776100000000, 0.6739235800000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.4211223900000000, 0.7968439100000000, 0.6739235800000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.2031560900000000, 0.6242784800000000, 0.6739235800000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.7090548500000000, 0.4635105700000000, 0.8405902500000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.5364894300000000, 0.2455442800000000, 0.8405902500000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.7544557200000001, 0.2909451500000000, 0.8405902500000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.6891971300000000, 0.4571207600000000, 0.5768905800000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.7679236300000000, 0.3108028700000000, 0.5768905800000000 ]
mass: 10.811000
- symbol: B # 21
coordinates: [ 0.5428792400000000, 0.2320763700000000, 0.5768905800000000 ]
mass: 10.811000
- symbol: B # 22
coordinates: [ 0.7679236300000000, 0.4571207600000000, 0.0768905800000000 ]
mass: 10.811000
- symbol: B # 23
coordinates: [ 0.6891971300000000, 0.2320763700000000, 0.0768905800000000 ]
mass: 10.811000
- symbol: B # 24
coordinates: [ 0.5428792400000000, 0.3108028700000000, 0.0768905800000000 ]
mass: 10.811000
- symbol: B # 25
coordinates: [ 0.0423881900000000, 0.9122109500000000, 0.0072569200000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.0877890500000000, 0.1301772400000000, 0.0072569200000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.8698227600000000, 0.9576118100000000, 0.0072569200000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.3757215200000000, 0.7968439100000000, 0.1739235800000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.2031560900000000, 0.5788776100000000, 0.1739235800000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.4211223900000000, 0.6242784800000000, 0.1739235800000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.3558637900000000, 0.7904540900000000, 0.9102239100000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.4345903000000000, 0.6441362100000000, 0.9102239100000000 ]
mass: 10.811000
- symbol: B # 33
coordinates: [ 0.2095459100000000, 0.5654097000000000, 0.9102239100000000 ]
mass: 10.811000
- symbol: B # 34
coordinates: [ 0.4345903000000000, 0.7904540900000000, 0.4102239100000000 ]
mass: 10.811000
- symbol: B # 35
coordinates: [ 0.3558637900000000, 0.5654097000000000, 0.4102239100000000 ]
mass: 10.811000
- symbol: B # 36
coordinates: [ 0.2095459100000000, 0.6441362100000000, 0.4102239100000000 ]
mass: 10.811000
- symbol: O # 37
coordinates: [ 0.9588370800000000, 0.8752682100000000, 0.5051585000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9164311400000000, 0.0411629200000000, 0.5051585000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1247317900000000, 0.0835688600000000, 0.5051585000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.2497644800000000, 0.5419348800000000, 0.6718251600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2921704100000000, 0.7502355200000000, 0.6718251600000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.4580651200000000, 0.7078295900000000, 0.6718251600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7140910900000000, 0.5728563100000000, 0.5702031900000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8587652200000000, 0.2859089100000000, 0.5702031900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4271436900000000, 0.1412347800000000, 0.5702031900000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.1920985500000000, 0.2395229800000000, 0.7368698600000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.0474244200000000, 0.8079014500000000, 0.7368698600000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7604770199999999, 0.9525755800000000, 0.7368698600000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.1194599600000000, 0.0972411600000000, 0.2461353200000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.9777812100000000, 0.8805400400000000, 0.2461353200000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.9027588400000000, 0.0222187900000000, 0.2461353200000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.9777812100000000, 0.0972411600000000, 0.7461353200000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1194599600000000, 0.0222187900000000, 0.7461353200000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.9027588400000000, 0.8805400400000000, 0.7461353200000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.1650638800000000, 0.9146938600000000, 0.5123895500000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7496299700000000, 0.8349361199999999, 0.5123895500000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.0853061400000000, 0.2503700300000000, 0.5123895500000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.4162966300000000, 0.2480271900000000, 0.3457228900000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.8317305400000000, 0.5837033700000001, 0.3457228900000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.7519728100000000, 0.1682694600000000, 0.3457228900000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.6255037400000000, 0.2086015400000000, 0.8384918300000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.5830978100000000, 0.3744962600000000, 0.8384918300000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.7913984600000000, 0.4169021900000000, 0.8384918300000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.9164311400000000, 0.8752682100000000, 0.0051585000000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.9588370800000000, 0.0835688600000000, 0.0051585000000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.1247317900000000, 0.0411629200000000, 0.0051585000000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.3807577600000000, 0.9061896400000000, 0.9035365300000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.5254318900000000, 0.6192422400000001, 0.9035365300000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.0938103600000000, 0.4745681100000000, 0.9035365300000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.8587652200000000, 0.5728563100000000, 0.0702031900000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.7140910900000000, 0.1412347800000000, 0.0702031900000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.4271436900000000, 0.2859089100000000, 0.0702031900000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.7861266300000000, 0.4305744900000000, 0.5794686500000000 ]
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- symbol: O # 74
coordinates: [ 0.6444478700000000, 0.2138733700000000, 0.5794686500000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.5694255100000000, 0.3555521300000000, 0.5794686500000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.6444478700000000, 0.4305744900000000, 0.0794686500000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.7861266300000000, 0.3555521300000000, 0.0794686500000000 ]
mass: 15.999400
- symbol: O # 78
coordinates: [ 0.5694255100000000, 0.2138733700000000, 0.0794686500000000 ]
mass: 15.999400
- symbol: O # 79
coordinates: [ 0.8317305400000000, 0.2480271900000000, 0.8457228900000000 ]
mass: 15.999400
- symbol: O # 80
coordinates: [ 0.4162966300000000, 0.1682694600000000, 0.8457228900000000 ]
mass: 15.999400
- symbol: O # 81
coordinates: [ 0.7519728100000000, 0.5837033700000001, 0.8457228900000000 ]
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- symbol: O # 82
coordinates: [ 0.0829633000000000, 0.5813605300000000, 0.6790562200000000 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.4983972100000000, 0.9170367000000000, 0.6790562200000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.4186394700000000, 0.5016027900000000, 0.6790562200000000 ]
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- symbol: O # 85
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- symbol: O # 86
coordinates: [ 0.2497644800000000, 0.7078295900000000, 0.1718251600000000 ]
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- symbol: O # 87
coordinates: [ 0.4580651200000000, 0.7502355200000000, 0.1718251600000000 ]
mass: 15.999400
- symbol: O # 88
coordinates: [ 0.5830978100000000, 0.2086015400000000, 0.3384918300000000 ]
mass: 15.999400
- symbol: O # 89
coordinates: [ 0.6255037400000000, 0.4169021900000000, 0.3384918300000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.7913984600000000, 0.3744962600000000, 0.3384918300000000 ]
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- symbol: O # 91
coordinates: [ 0.0474244200000000, 0.2395229800000000, 0.2368698600000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.1920985500000000, 0.9525755800000000, 0.2368698600000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.7604770199999999, 0.8079014500000000, 0.2368698600000000 ]
mass: 15.999400
- symbol: O # 94
coordinates: [ 0.5254318900000000, 0.9061896400000000, 0.4035365300000000 ]
mass: 15.999400
- symbol: O # 95
coordinates: [ 0.3807577600000000, 0.4745681100000000, 0.4035365300000000 ]
mass: 15.999400
- symbol: O # 96
coordinates: [ 0.0938103600000000, 0.6192422400000001, 0.4035365300000000 ]
mass: 15.999400
- symbol: O # 97
coordinates: [ 0.4527933000000000, 0.7639078300000000, 0.9128019900000000 ]
mass: 15.999400
- symbol: O # 98
coordinates: [ 0.3111145400000000, 0.5472067000000000, 0.9128019900000000 ]
mass: 15.999400
- symbol: O # 99
coordinates: [ 0.2360921700000000, 0.6888854599999999, 0.9128019900000000 ]
mass: 15.999400
- symbol: O # 100
coordinates: [ 0.3111145400000000, 0.7639078300000000, 0.4128019900000000 ]
mass: 15.999400
- symbol: O # 101
coordinates: [ 0.4527933000000000, 0.6888854599999999, 0.4128019900000000 ]
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- symbol: O # 102
coordinates: [ 0.2360921700000000, 0.5472067000000000, 0.4128019900000000 ]
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- symbol: O # 103
coordinates: [ 0.4983972100000000, 0.5813605300000000, 0.1790562200000000 ]
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- symbol: O # 104
coordinates: [ 0.0829633000000000, 0.5016027900000000, 0.1790562200000000 ]
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- symbol: O # 105
coordinates: [ 0.4186394700000000, 0.9170367000000000, 0.1790562200000000 ]
mass: 15.999400
- symbol: O # 106
coordinates: [ 0.7496299700000000, 0.9146938600000000, 0.0123895500000000 ]
mass: 15.999400
- symbol: O # 107
coordinates: [ 0.1650638800000000, 0.2503700300000000, 0.0123895500000000 ]
mass: 15.999400
- symbol: O # 108
coordinates: [ 0.0853061400000000, 0.8349361199999999, 0.0123895500000000 ]
mass: 15.999400
- symbol: Ba # 109
coordinates: [ 0.9967842400000000, 0.3572065100000000, 0.3819959400000000 ]
mass: 137.327000
- symbol: Ba # 110
coordinates: [ 0.6427934900000000, 0.6395777499999999, 0.3819959400000000 ]
mass: 137.327000
- symbol: Ba # 111
coordinates: [ 0.3604222500000000, 0.0032157600000000, 0.3819959400000000 ]
mass: 137.327000
- symbol: Ba # 112
coordinates: [ 0.3301175800000000, 0.3062444100000000, 0.5486626100000001 ]
mass: 137.327000
- symbol: Ba # 113
coordinates: [ 0.6937555900000000, 0.0238731700000000, 0.5486626100000001 ]
mass: 137.327000
- symbol: Ba # 114
coordinates: [ 0.9761268300000000, 0.6698824200000000, 0.5486626100000001 ]
mass: 137.327000
- symbol: Ba # 115
coordinates: [ 0.6634509100000000, 0.6905398400000000, 0.7153292700000000 ]
mass: 137.327000
- symbol: Ba # 116
coordinates: [ 0.3094601600000000, 0.9729110800000000, 0.7153292700000000 ]
mass: 137.327000
- symbol: Ba # 117
coordinates: [ 0.0270889200000000, 0.3365490900000000, 0.7153292700000000 ]
mass: 137.327000
- symbol: Ba # 118
coordinates: [ 0.9967842400000000, 0.6395777499999999, 0.8819959400000000 ]
mass: 137.327000
- symbol: Ba # 119
coordinates: [ 0.3604222500000000, 0.3572065100000000, 0.8819959400000000 ]
mass: 137.327000
- symbol: Ba # 120
coordinates: [ 0.6427934900000000, 0.0032157600000000, 0.8819959400000000 ]
mass: 137.327000
- symbol: Ba # 121
coordinates: [ 0.3301175800000000, 0.0238731700000000, 0.0486626100000000 ]
mass: 137.327000
- symbol: Ba # 122
coordinates: [ 0.9761268300000000, 0.3062444100000000, 0.0486626100000000 ]
mass: 137.327000
- symbol: Ba # 123
coordinates: [ 0.6937555900000000, 0.6698824200000000, 0.0486626100000000 ]
mass: 137.327000
- symbol: Ba # 124
coordinates: [ 0.6634509100000000, 0.9729110800000000, 0.2153292700000000 ]
mass: 137.327000
- symbol: Ba # 125
coordinates: [ 0.0270889200000000, 0.6905398400000000, 0.2153292700000000 ]
mass: 137.327000
- symbol: Ba # 126
coordinates: [ 0.3094601600000000, 0.3365490900000000, 0.2153292700000000 ]
mass: 137.327000
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.