R3c (161)¶

Date page updated: 2018-4-17
Space group type: R3c (161) / R 3 -2”c
Number of formula units (Z): 18
Phonon raw data: mp-5730-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-5730/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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:
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  mass: 10.811000
- symbol: B  # 2
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- symbol: B  # 3
  coordinates: [  0.5364894300000000,  0.2909451500000000,  0.3405902500000000 ]
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- symbol: B  # 4
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- 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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  mass: 10.811000
- symbol: B  # 9
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  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1012569600000000,  0.1237874200000000,  0.7435572400000000 ]
  mass: 10.811000
- symbol: B  # 11
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  mass: 10.811000
- symbol: B  # 12
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  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3757215200000000,  0.5788776100000000,  0.6739235800000000 ]
  mass: 10.811000
- symbol: B  # 14
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- symbol: B  # 15
  coordinates: [  0.2031560900000000,  0.6242784800000000,  0.6739235800000000 ]
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- symbol: B  # 16
  coordinates: [  0.7090548500000000,  0.4635105700000000,  0.8405902500000000 ]
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- symbol: B  # 17
  coordinates: [  0.5364894300000000,  0.2455442800000000,  0.8405902500000000 ]
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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
  coordinates: [  0.5428792400000000,  0.2320763700000000,  0.5768905800000000 ]
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- symbol: B  # 22
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- 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 ]
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- symbol: O  # 45
  coordinates: [  0.4271436900000000,  0.1412347800000000,  0.5702031900000000 ]
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- symbol: O  # 46
  coordinates: [  0.1920985500000000,  0.2395229800000000,  0.7368698600000000 ]
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- 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 ]
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- 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 ]
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- 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 ]
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- 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 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.6444478700000000,  0.2138733700000000,  0.5794686500000000 ]
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- symbol: O  # 75
  coordinates: [  0.5694255100000000,  0.3555521300000000,  0.5794686500000000 ]
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- symbol: O  # 76
  coordinates: [  0.6444478700000000,  0.4305744900000000,  0.0794686500000000 ]
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- symbol: O  # 77
  coordinates: [  0.7861266300000000,  0.3555521300000000,  0.0794686500000000 ]
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- 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 ]
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- symbol: O  # 83
  coordinates: [  0.4983972100000000,  0.9170367000000000,  0.6790562200000000 ]
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  coordinates: [  0.4186394700000000,  0.5016027900000000,  0.6790562200000000 ]
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- symbol: O  # 85
  coordinates: [  0.2921704100000000,  0.5419348800000000,  0.1718251600000000 ]
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- symbol: O  # 87
  coordinates: [  0.4580651200000000,  0.7502355200000000,  0.1718251600000000 ]
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  coordinates: [  0.5830978100000000,  0.2086015400000000,  0.3384918300000000 ]
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- symbol: O  # 89
  coordinates: [  0.6255037400000000,  0.4169021900000000,  0.3384918300000000 ]
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- symbol: O  # 91
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  coordinates: [  0.1920985500000000,  0.9525755800000000,  0.2368698600000000 ]
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  coordinates: [  0.7604770199999999,  0.8079014500000000,  0.2368698600000000 ]
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  coordinates: [  0.5254318900000000,  0.9061896400000000,  0.4035365300000000 ]
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  coordinates: [  0.3807577600000000,  0.4745681100000000,  0.4035365300000000 ]
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- symbol: O  # 96
  coordinates: [  0.0938103600000000,  0.6192422400000001,  0.4035365300000000 ]
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- symbol: O  # 97
  coordinates: [  0.4527933000000000,  0.7639078300000000,  0.9128019900000000 ]
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- 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 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.2360921700000000,  0.5472067000000000,  0.4128019900000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.4983972100000000,  0.5813605300000000,  0.1790562200000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.0829633000000000,  0.5016027900000000,  0.1790562200000000 ]
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- symbol: O  # 105
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- symbol: O  # 106
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- 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
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.