Materials id 12233 / ZnB4O7 / Pbca (61)

Phonon band structure

../../_images/mp-12233-band.png

Phonon DOS

../../_images/mp-12233-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12233-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1865331500000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.6891169000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.7571493999999994 ] # c
points:
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.6584342600000000,  0.8604727900000000,  0.0363870100000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.8415657400000000,  0.1395272100000000,  0.5363870100000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3415657400000000,  0.3604727900000000,  0.4636129900000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.8415657400000000,  0.3604727900000000,  0.0363870100000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.3415657400000000,  0.1395272100000000,  0.9636129900000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1584342600000000,  0.8604727900000000,  0.4636129900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6584342600000000,  0.6395272100000000,  0.5363870100000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.9656369200000000,  0.5867860499999999,  0.8309040300000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4656369200000000,  0.9132139500000001,  0.1690959700000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.0343630800000000,  0.0867860500000000,  0.6690959700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.5343630800000000,  0.4132139500000000,  0.3309040300000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.0343630800000000,  0.4132139500000000,  0.1690959700000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.5343630800000000,  0.0867860500000000,  0.8309040300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.9656369200000000,  0.9132139500000001,  0.3309040300000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.4656369200000000,  0.5867860499999999,  0.6690959700000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.0309020100000000,  0.8532274900000000,  0.7699038400000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5309020100000000,  0.6467725100000000,  0.2300961600000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.9690979900000000,  0.3532274900000000,  0.7300961600000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.4690979900000000,  0.1467725100000000,  0.2699038400000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.9690979900000000,  0.1467725100000000,  0.2300961600000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.4690979900000000,  0.3532274900000000,  0.7699038400000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.0309020100000000,  0.6467725100000000,  0.2699038400000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.5309020100000000,  0.8532274900000000,  0.7300961600000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.9112933700000000,  0.8031522000000000,  0.9362705200000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.4112933700000000,  0.6968478000000000,  0.0637294800000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0887066300000000,  0.3031522000000000,  0.5637294800000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.5887066300000000,  0.1968478000000000,  0.4362705200000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.0887066300000000,  0.1968478000000000,  0.0637294800000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.5887066300000000,  0.3031522000000000,  0.9362705200000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.9112933700000000,  0.6968478000000000,  0.4362705200000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.4112933700000000,  0.8031522000000000,  0.5637294800000000 ]
  mass: 10.811000
- symbol: O  # 33
  coordinates: [  0.1124227600000000,  0.5557509899999999,  0.8858664300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6124227600000000,  0.9442490100000001,  0.1141335700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8875772400000000,  0.0557509900000000,  0.6141335700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3875772400000000,  0.4442490100000000,  0.3858664300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8875772400000000,  0.4442490100000000,  0.1141335700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3875772400000000,  0.0557509900000000,  0.8858664300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1124227600000000,  0.9442490100000001,  0.3858664300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6124227600000000,  0.5557509899999999,  0.6141335700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8431487100000000,  0.6676647000000000,  0.8897563200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3431487100000000,  0.8323353000000000,  0.1102436800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1568512900000000,  0.1676647000000000,  0.6102436800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6568512900000000,  0.3323353000000000,  0.3897563200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1568512900000000,  0.3323353000000000,  0.1102436800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6568512900000000,  0.1676647000000000,  0.8897563200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8431487100000000,  0.8323353000000000,  0.3897563200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3431487100000000,  0.6676647000000000,  0.6102436800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0173631600000000,  0.6977915300000000,  0.7483012900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5173631600000000,  0.8022084700000000,  0.2516987100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9826368400000000,  0.1977915300000000,  0.7516987100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4826368400000000,  0.3022084700000000,  0.2483012900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9826368400000000,  0.3022084700000000,  0.2516987100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4826368400000000,  0.1977915300000000,  0.7483012900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0173631600000000,  0.8022084700000000,  0.2483012900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5173631600000000,  0.6977915300000000,  0.7516987100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6031574900000000,  0.9473913100000000,  0.7949916500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1031574900000000,  0.5526086900000000,  0.2050083500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3968425100000000,  0.4473913100000000,  0.7050083500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8968425100000000,  0.0526086900000000,  0.2949916500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3968425100000000,  0.0526086900000000,  0.2050083500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8968425100000000,  0.4473913100000000,  0.7949916500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6031574900000000,  0.5526086900000000,  0.2949916500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1031574900000000,  0.9473913100000000,  0.7050083500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9729564400000000,  0.9097166000000000,  0.8579184800000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4729564400000000,  0.5902834000000000,  0.1420815200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0270435600000000,  0.4097166000000000,  0.6420815200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.5270435600000000,  0.0902834000000000,  0.3579184800000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.0270435600000000,  0.0902834000000000,  0.1420815200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5270435600000000,  0.4097166000000000,  0.8579184800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9729564400000000,  0.5902834000000000,  0.3579184800000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4729564400000000,  0.9097166000000000,  0.6420815200000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.8051876800000000,  0.8920487400000000,  0.9944887100000001 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.3051876800000000,  0.6079512600000000,  0.0055112900000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.1948123200000000,  0.3920487400000000,  0.5055112899999999 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.6948123200000000,  0.1079512600000000,  0.4944887100000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.1948123200000000,  0.1079512600000000,  0.0055112900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.6948123200000000,  0.3920487400000000,  0.9944887100000001 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.8051876800000000,  0.6079512600000000,  0.4944887100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.3051876800000000,  0.8920487400000000,  0.5055112899999999 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0567342600000000,  0.7580443200000000,  0.9981840800000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.5567342600000000,  0.7419556800000000,  0.0018159200000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.9432657400000000,  0.2580443200000000,  0.5018159200000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.4432657400000000,  0.2419556800000000,  0.4981840800000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.9432657400000000,  0.2419556800000000,  0.0018159200000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.4432657400000000,  0.2580443200000000,  0.9981840800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.0567342600000000,  0.7419556800000000,  0.4981840800000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.5567342600000000,  0.7580443200000000,  0.5018159200000000 ]
  mass: 15.999400
- symbol: Zn # 89
  coordinates: [  0.6074050600000001,  0.6243367399999999,  0.8810534200000000 ]
  mass: 65.409000
- symbol: Zn # 90
  coordinates: [  0.1074050600000000,  0.8756632600000001,  0.1189465800000000 ]
  mass: 65.409000
- symbol: Zn # 91
  coordinates: [  0.3925949400000000,  0.1243367400000000,  0.6189465800000000 ]
  mass: 65.409000
- symbol: Zn # 92
  coordinates: [  0.8925949399999999,  0.3756632600000000,  0.3810534200000000 ]
  mass: 65.409000
- symbol: Zn # 93
  coordinates: [  0.3925949400000000,  0.3756632600000000,  0.1189465800000000 ]
  mass: 65.409000
- symbol: Zn # 94
  coordinates: [  0.8925949399999999,  0.1243367400000000,  0.8810534200000000 ]
  mass: 65.409000
- symbol: Zn # 95
  coordinates: [  0.6074050600000001,  0.8756632600000001,  0.3810534200000000 ]
  mass: 65.409000
- symbol: Zn # 96
  coordinates: [  0.1074050600000000,  0.6243367399999999,  0.6189465800000000 ]
  mass: 65.409000
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