Materials id 16585 / HgB4O7 / Pbca (61)

Phonon band structure

../../_images/mp-16585-band.png

Phonon DOS

../../_images/mp-16585-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16585-tprops.png

POSCAR.yaml

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

lattice:
- [     8.4385373200000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.8374872300000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.2535892200000003 ] # c
points:
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  mass: 10.811000
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- symbol: B  # 3
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  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2836414500000000,  0.1511857500000000,  0.5483261200000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7836414500000000,  0.3488142500000000,  0.4516738800000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2836414500000000,  0.3488142500000000,  0.0483261200000000 ]
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- symbol: B  # 7
  coordinates: [  0.7836414500000000,  0.1511857500000000,  0.9516738800000000 ]
  mass: 10.811000
- symbol: B  # 8
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  mass: 10.811000
- symbol: B  # 9
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  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4533632300000000,  0.7169676000000000,  0.4372610100000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.0466367700000000,  0.2830324000000000,  0.9372610100000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.5466367700000000,  0.2169676000000000,  0.0627389900000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.0466367700000000,  0.2169676000000000,  0.4372610100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.5466367700000000,  0.2830324000000000,  0.5627389900000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.9533632300000000,  0.7169676000000000,  0.0627389900000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.4533632300000000,  0.7830324000000000,  0.9372610100000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.0106016300000000,  0.8303735400000000,  0.7345105300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5106016300000000,  0.6696264600000000,  0.2654894700000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.9893983700000000,  0.3303735400000000,  0.7654894700000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.4893983700000000,  0.1696264600000000,  0.2345105300000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.9893983700000000,  0.1696264600000000,  0.2654894700000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.4893983700000000,  0.3303735400000000,  0.7345105300000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.0106016300000000,  0.6696264600000000,  0.2345105300000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.5106016300000000,  0.8303735400000000,  0.7654894700000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.0168128900000000,  0.5657840800000000,  0.6607926700000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.5168128900000000,  0.9342159200000000,  0.3392073300000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.9831871100000000,  0.0657840800000000,  0.8392073300000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.4831871100000000,  0.4342159200000000,  0.1607926700000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.9831871100000000,  0.4342159200000000,  0.3392073300000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.4831871100000000,  0.0657840800000000,  0.6607926700000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.0168128900000000,  0.9342159200000000,  0.1607926700000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.5168128900000000,  0.5657840800000000,  0.8392073300000000 ]
  mass: 10.811000
- symbol: O  # 33
  coordinates: [  0.9649483000000000,  0.8839495000000001,  0.6477160100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1725920900000000,  0.5555129100000000,  0.6178110700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6725920900000000,  0.9444870900000000,  0.3821889300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8274079100000000,  0.0555129100000000,  0.8821889300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3274079100000000,  0.4444870900000000,  0.1178110700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8274079100000000,  0.4444870900000000,  0.3821889300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3274079100000000,  0.0555129100000000,  0.6178110700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1725920900000000,  0.9444870900000000,  0.1178110700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5389289100000000,  0.9192029700000000,  0.6901768500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0389289100000000,  0.5807970300000000,  0.3098231500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4610710900000000,  0.4192029700000000,  0.8098231500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9610710900000000,  0.0807970300000000,  0.1901768500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4610710900000000,  0.0807970300000000,  0.3098231500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9610710900000000,  0.4192029700000000,  0.6901768500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5389289100000000,  0.5807970300000000,  0.1901768500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0389289100000000,  0.9192029700000000,  0.8098231500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9014130299999999,  0.6340123900000000,  0.5942968000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4014130300000000,  0.8659876100000000,  0.4057032000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0985869700000000,  0.1340123900000000,  0.9057032000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5985869700000001,  0.3659876100000000,  0.0942968000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0985869700000000,  0.3659876100000000,  0.4057032000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5985869700000001,  0.1340123900000000,  0.5942968000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9014130299999999,  0.8659876100000000,  0.0942968000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4014130300000000,  0.6340123900000000,  0.9057032000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8601577100000000,  0.8638181300000000,  0.4949688500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3601577100000000,  0.6361818700000000,  0.5050311500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1398422900000000,  0.3638181300000000,  0.0050311500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6398422900000000,  0.1361818700000000,  0.9949688500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1398422900000000,  0.1361818700000000,  0.5050311500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6398422900000000,  0.3638181300000000,  0.4949688500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8601577100000000,  0.6361818700000000,  0.9949688500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3601577100000000,  0.8638181300000000,  0.0050311500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6725920900000000,  0.5555129100000000,  0.8821889300000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4649483000000000,  0.6160504999999999,  0.3522839900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0350517000000000,  0.3839495000000000,  0.8522839900000000 ]
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- symbol: O  # 68
  coordinates: [  0.5350517000000000,  0.1160505000000000,  0.1477160100000000 ]
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- symbol: O  # 69
  coordinates: [  0.0350517000000000,  0.1160505000000000,  0.3522839900000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5350517000000000,  0.3839495000000000,  0.6477160100000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9649483000000000,  0.6160504999999999,  0.1477160100000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4649483000000000,  0.8839495000000001,  0.8522839900000000 ]
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- symbol: O  # 73
  coordinates: [  0.6141974500000000,  0.7664595100000000,  0.9792304400000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.5302165100000000,  0.8249014500000000,  0.2559775400000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.9697834900000000,  0.1750985500000000,  0.7559775399999999 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.4697834900000000,  0.3249014500000000,  0.2440224600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.9697834900000000,  0.3249014500000000,  0.2559775400000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.4697834900000000,  0.1750985500000000,  0.7440224600000001 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.0302165100000000,  0.8249014500000000,  0.2440224600000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5302165100000000,  0.6750985500000000,  0.7559775399999999 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.1141974500000000,  0.7664595100000000,  0.5207695600000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.6141974500000000,  0.7335404900000000,  0.4792304400000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.8858025500000000,  0.2664595100000000,  0.9792304400000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.3858025500000000,  0.2335404900000000,  0.0207695600000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.8858025500000000,  0.2335404900000000,  0.4792304400000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.3858025500000000,  0.2664595100000000,  0.5207695600000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.1141974500000000,  0.7335404900000000,  0.0207695600000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.0302165100000000,  0.6750985500000000,  0.7440224600000001 ]
  mass: 15.999400
- symbol: Hg # 89
  coordinates: [  0.1377512400000000,  0.6139897600000001,  0.8835221400000000 ]
  mass: 200.590000
- symbol: Hg # 90
  coordinates: [  0.6377512400000001,  0.8860102399999999,  0.1164778600000000 ]
  mass: 200.590000
- symbol: Hg # 91
  coordinates: [  0.8622487599999999,  0.1139897600000000,  0.6164778600000000 ]
  mass: 200.590000
- symbol: Hg # 92
  coordinates: [  0.3622487600000000,  0.3860102400000000,  0.3835221400000000 ]
  mass: 200.590000
- symbol: Hg # 93
  coordinates: [  0.8622487599999999,  0.3860102400000000,  0.1164778600000000 ]
  mass: 200.590000
- symbol: Hg # 94
  coordinates: [  0.3622487600000000,  0.1139897600000000,  0.8835221400000000 ]
  mass: 200.590000
- symbol: Hg # 95
  coordinates: [  0.1377512400000000,  0.8860102399999999,  0.3835221400000000 ]
  mass: 200.590000
- symbol: Hg # 96
  coordinates: [  0.6377512400000001,  0.6139897600000001,  0.6164778600000000 ]
  mass: 200.590000
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

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