Materials id 5730 / Ba(BO2)2 / bdt

Phonon band structure

../../_images/mp-5730-band.png

Phonon DOS

../../_images/mp-5730-dos.png

Thermal properties at constant volume

../../_images/mp-5730-tprops.png

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
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- symbol: B  # 25
  coordinates: [  0.0423881900000000,  0.9122109500000000,  0.0072569200000000 ]
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- symbol: B  # 26
  coordinates: [  0.0877890500000000,  0.1301772400000000,  0.0072569200000000 ]
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- symbol: B  # 27
  coordinates: [  0.8698227600000000,  0.9576118100000000,  0.0072569200000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.3757215200000000,  0.7968439100000000,  0.1739235800000000 ]
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- symbol: B  # 29
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- symbol: B  # 30
  coordinates: [  0.4211223900000000,  0.6242784800000000,  0.1739235800000000 ]
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- symbol: B  # 31
  coordinates: [  0.3558637900000000,  0.7904540900000000,  0.9102239100000000 ]
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- symbol: B  # 32
  coordinates: [  0.4345903000000000,  0.6441362100000000,  0.9102239100000000 ]
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- symbol: B  # 33
  coordinates: [  0.2095459100000000,  0.5654097000000000,  0.9102239100000000 ]
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- symbol: B  # 34
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  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.3558637900000000,  0.5654097000000000,  0.4102239100000000 ]
  mass: 10.811000
- symbol: B  # 36
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  mass: 10.811000
- symbol: O  # 37
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  coordinates: [  0.7496299700000000,  0.8349361199999999,  0.5123895500000000 ]
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- symbol: O  # 57
  coordinates: [  0.0853061400000000,  0.2503700300000000,  0.5123895500000000 ]
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  coordinates: [  0.4162966300000000,  0.2480271900000000,  0.3457228900000000 ]
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  coordinates: [  0.8317305400000000,  0.5837033700000001,  0.3457228900000000 ]
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  coordinates: [  0.7519728100000000,  0.1682694600000000,  0.3457228900000000 ]
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  coordinates: [  0.6255037400000000,  0.2086015400000000,  0.8384918300000000 ]
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  coordinates: [  0.5830978100000000,  0.3744962600000000,  0.8384918300000000 ]
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  coordinates: [  0.7913984600000000,  0.4169021900000000,  0.8384918300000000 ]
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  coordinates: [  0.7861266300000000,  0.3555521300000000,  0.0794686500000000 ]
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- symbol: O  # 79
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  coordinates: [  0.4162966300000000,  0.1682694600000000,  0.8457228900000000 ]
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- 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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  coordinates: [  0.4186394700000000,  0.5016027900000000,  0.6790562200000000 ]
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  coordinates: [  0.4527933000000000,  0.7639078300000000,  0.9128019900000000 ]
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- symbol: O  # 98
  coordinates: [  0.3111145400000000,  0.5472067000000000,  0.9128019900000000 ]
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- symbol: O  # 99
  coordinates: [  0.2360921700000000,  0.6888854599999999,  0.9128019900000000 ]
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- symbol: O  # 100
  coordinates: [  0.3111145400000000,  0.7639078300000000,  0.4128019900000000 ]
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- symbol: O  # 101
  coordinates: [  0.4527933000000000,  0.6888854599999999,  0.4128019900000000 ]
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- symbol: O  # 102
  coordinates: [  0.2360921700000000,  0.5472067000000000,  0.4128019900000000 ]
  mass: 15.999400
- 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 ]
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- symbol: O  # 106
  coordinates: [  0.7496299700000000,  0.9146938600000000,  0.0123895500000000 ]
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- symbol: O  # 107
  coordinates: [  0.1650638800000000,  0.2503700300000000,  0.0123895500000000 ]
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- 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.

license