Materials id 4779 / Li2B4O7 / bdt

Phonon band structure

../../_images/mp-4779-band.png

Phonon DOS

../../_images/mp-4779-dos.png

Thermal properties at constant volume

../../_images/mp-4779-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.4541240099999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.4541240099999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4391587099999992 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.3284402000000000,  0.3444198900000000,  0.6560094200000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3444198900000000,  0.1715598000000000,  0.9060094200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1555801100000000,  0.3284402000000000,  0.4060094200000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1715598000000000,  0.1555801100000000,  0.1560094200000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.6715598000000000,  0.3444198900000000,  0.1560094200000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.8284402000000000,  0.1555801100000000,  0.6560094200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.8444198900000000,  0.3284402000000000,  0.9060094200000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.6555801100000000,  0.1715598000000000,  0.4060094200000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8284402000000000,  0.8444198900000000,  0.1560094200000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.8444198900000000,  0.6715598000000000,  0.4060094200000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6555801100000000,  0.8284402000000000,  0.9060094200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.6715598000000000,  0.6555801100000000,  0.6560094200000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1715598000000000,  0.8444198900000000,  0.6560094200000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3284402000000000,  0.6555801100000000,  0.1560094200000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.3444198900000000,  0.8284402000000000,  0.4060094200000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.1555801100000000,  0.6715598000000000,  0.9060094200000000 ]
  mass: 6.941000
- symbol: B  # 17
  coordinates: [  0.8318169300000000,  0.5860731500000000,  0.0481851200000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.0860731500000000,  0.1681830700000000,  0.7981851200000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.4139268500000000,  0.3318169300000000,  0.2981851200000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.6681830700000000,  0.9139268500000000,  0.5481851200000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.6681830700000000,  0.0860731500000000,  0.0481851200000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.8318169300000000,  0.4139268500000000,  0.5481851200000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.5860731500000000,  0.3318169300000000,  0.7981851200000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.9139268500000000,  0.1681830700000000,  0.2981851200000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.6126419200000000,  0.5526635200000000,  0.9166096200000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.5526635200000000,  0.8873580800000000,  0.1666096200000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.4473364800000000,  0.1126419200000000,  0.1666096200000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.8873580800000000,  0.9473364800000000,  0.4166096200000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.3873580800000000,  0.5526635200000000,  0.4166096200000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.6126419200000000,  0.4473364800000000,  0.4166096200000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.0526635200000000,  0.6126419200000000,  0.1666096200000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.9473364800000000,  0.3873580800000000,  0.1666096200000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.3318169300000000,  0.0860731500000000,  0.5481851200000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.5860731500000000,  0.6681830700000000,  0.2981851200000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.9139268500000000,  0.8318169300000000,  0.7981851200000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.1681830700000000,  0.4139268500000000,  0.0481851200000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.1681830700000000,  0.5860731500000000,  0.5481851200000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.3318169300000000,  0.9139268500000000,  0.0481851200000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.0860731500000000,  0.8318169300000000,  0.2981851200000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.4139268500000000,  0.6681830700000000,  0.7981851200000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1126419200000000,  0.0526635200000000,  0.4166096200000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.0526635200000000,  0.3873580800000000,  0.6666096200000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.9473364800000000,  0.6126419200000000,  0.6666096200000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.3873580800000000,  0.4473364800000000,  0.9166096200000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.8873580800000000,  0.0526635200000000,  0.9166096200000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.1126419200000000,  0.9473364800000000,  0.9166096200000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.5526635200000000,  0.1126419200000000,  0.6666096200000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.4473364800000000,  0.8873580800000000,  0.6666096200000000 ]
  mass: 10.811000
- symbol: O  # 49
  coordinates: [  0.7188482200000000,  0.6374950700000001,  0.9824134600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6374950700000001,  0.7811517800000000,  0.2324134600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3625049300000000,  0.2188482200000000,  0.2324134600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7811517800000000,  0.8625049299999999,  0.4824134600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7811517800000000,  0.1374950700000000,  0.9824134600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7188482200000000,  0.3625049300000000,  0.4824134600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1374950700000000,  0.7188482200000000,  0.2324134600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8625049299999999,  0.2811517800000000,  0.2324134600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9319589400000000,  0.6785121000000000,  0.0940724900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6785121000000000,  0.5680410600000000,  0.3440724900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3214879000000000,  0.4319589400000000,  0.3440724900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0680410600000000,  0.3214879000000000,  0.0940724900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5680410600000000,  0.1785121000000000,  0.0940724900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9319589400000000,  0.3214879000000000,  0.5940724900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6785121000000000,  0.4319589400000000,  0.8440724900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8214879000000000,  0.0680410600000000,  0.3440724900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8437200900000000,  0.4422224100000000,  0.0681287400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.9422224100000000,  0.1562799100000000,  0.8181287400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5577775900000000,  0.3437200900000000,  0.3181287400000000 ]
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- symbol: O  # 68
  coordinates: [  0.6562799100000000,  0.0577775900000000,  0.5681287400000000 ]
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- symbol: O  # 69
  coordinates: [  0.6562799100000000,  0.9422224100000000,  0.0681287400000000 ]
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- symbol: O  # 70
  coordinates: [  0.3437200900000000,  0.0577775900000000,  0.0681287400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.4422224100000000,  0.3437200900000000,  0.8181287400000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.0577775900000000,  0.1562799100000000,  0.3181287400000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4971022800000000 ]
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- symbol: O  # 74
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2471022800000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9971022800000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2471022800000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.2188482200000000,  0.1374950700000000,  0.4824134600000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.1374950700000000,  0.2811517800000000,  0.7324134600000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.8625049299999999,  0.7188482200000000,  0.7324134600000000 ]
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- symbol: O  # 80
  coordinates: [  0.2811517800000000,  0.3625049300000000,  0.9824134600000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.2811517800000000,  0.6374950700000001,  0.4824134600000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.2188482200000000,  0.8625049299999999,  0.9824134600000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.6374950700000001,  0.2188482200000000,  0.7324134600000000 ]
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- symbol: O  # 84
  coordinates: [  0.3625049300000000,  0.7811517800000000,  0.7324134600000000 ]
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- symbol: O  # 85
  coordinates: [  0.4319589400000000,  0.1785121000000000,  0.5940724900000000 ]
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- symbol: O  # 86
  coordinates: [  0.1785121000000000,  0.0680410600000000,  0.8440724900000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.8214879000000000,  0.9319589400000000,  0.8440724900000000 ]
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- symbol: O  # 88
  coordinates: [  0.5680410600000000,  0.8214879000000000,  0.5940724900000000 ]
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- symbol: O  # 89
  coordinates: [  0.0680410600000000,  0.6785121000000000,  0.5940724900000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.4319589400000000,  0.8214879000000000,  0.0940724900000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.1785121000000000,  0.9319589400000000,  0.3440724900000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.3214879000000000,  0.5680410600000000,  0.8440724900000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.3437200900000000,  0.9422224100000000,  0.5681287400000000 ]
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- symbol: O  # 94
  coordinates: [  0.4422224100000000,  0.6562799100000000,  0.3181287400000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.0577775900000000,  0.8437200900000000,  0.8181287400000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.1562799100000000,  0.5577775900000000,  0.0681287400000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.1562799100000000,  0.4422224100000000,  0.5681287400000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.8437200900000000,  0.5577775900000000,  0.5681287400000000 ]
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- symbol: O  # 99
  coordinates: [  0.9422224100000000,  0.8437200900000000,  0.3181287400000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.5577775900000000,  0.6562799100000000,  0.8181287400000000 ]
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- symbol: O  # 101
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.9971022800000000 ]
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- symbol: O  # 102
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7471022800000000 ]
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- symbol: O  # 103
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4971022800000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7471022800000000 ]
  mass: 15.999400
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

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