Materials id 4759 / ZrTe3O8 / bdt

Phonon band structure

../../_images/mp-4759-band.png

Phonon DOS

../../_images/mp-4759-dos.png

Thermal properties at constant volume

../../_images/mp-4759-tprops.png

POSCAR.yaml

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

lattice:
- [    11.2229351099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2229351099999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.2229351099999999 ] # c
points:
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  coordinates: [  0.9183099800000000,  0.0816900200000000,  0.5816900200000000 ]
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- symbol: O  # 23
  coordinates: [  0.5816900200000000,  0.9183099800000000,  0.0816900200000000 ]
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- symbol: O  # 24
  coordinates: [  0.5816900200000000,  0.0816900200000000,  0.4183099800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3167511000000000,  0.1439859200000000,  0.1138640800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1439859200000000,  0.8861359200000000,  0.1832489000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3861359200000000,  0.3167511000000000,  0.8560140800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8560140800000000,  0.6138640800000000,  0.1832489000000000 ]
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- symbol: O  # 29
  coordinates: [  0.8861359200000000,  0.1832489000000000,  0.1439859200000000 ]
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- symbol: O  # 30
  coordinates: [  0.8560140800000000,  0.3861359200000000,  0.3167511000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6138640800000000,  0.1832489000000000,  0.8560140800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1138640800000000,  0.3167511000000000,  0.1439859200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8167511000000000,  0.1439859200000000,  0.3861359200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6832489000000000,  0.1439859200000000,  0.6138640800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8167511000000000,  0.8560140800000000,  0.1138640800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8560140800000000,  0.8861359200000000,  0.6832489000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8861359200000000,  0.6832489000000000,  0.8560140800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3861359200000000,  0.8167511000000000,  0.1439859200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1439859200000000,  0.6138640800000000,  0.6832489000000000 ]
  mass: 15.999400
- symbol: O  # 40
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  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1439859200000000,  0.3861359200000000,  0.8167511000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6138640800000000,  0.6832489000000000,  0.1439859200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8560140800000000,  0.1138640800000000,  0.8167511000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6832489000000000,  0.8560140800000000,  0.8861359200000000 ]
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- symbol: O  # 45
  coordinates: [  0.6832489000000000,  0.3560140800000000,  0.1138640800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8167511000000000,  0.3560140800000000,  0.8861359200000000 ]
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- symbol: O  # 47
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- symbol: O  # 48
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  mass: 15.999400
- symbol: O  # 49
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  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5816900200000000,  0.4183099800000000,  0.9183099800000000 ]
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- symbol: O  # 51
  coordinates: [  0.9183099800000000,  0.5816900200000000,  0.4183099800000000 ]
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- symbol: O  # 52
  coordinates: [  0.9183099800000000,  0.4183099800000000,  0.0816900200000000 ]
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- symbol: O  # 53
  coordinates: [  0.9183099800000000,  0.9183099800000000,  0.9183099800000000 ]
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- symbol: O  # 54
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  coordinates: [  0.0816900200000000,  0.5816900200000000,  0.9183099800000000 ]
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- symbol: O  # 57
  coordinates: [  0.8167511000000000,  0.6439859200000000,  0.6138640800000000 ]
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- symbol: O  # 58
  coordinates: [  0.6439859200000000,  0.3861359200000000,  0.6832489000000000 ]
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- symbol: O  # 59
  coordinates: [  0.8861359200000000,  0.8167511000000000,  0.3560140800000000 ]
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- symbol: O  # 60
  coordinates: [  0.3560140800000000,  0.1138640800000000,  0.6832489000000000 ]
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- symbol: O  # 61
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- symbol: O  # 63
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- symbol: O  # 64
  coordinates: [  0.6138640800000000,  0.8167511000000000,  0.6439859200000000 ]
  mass: 15.999400
- symbol: Zr # 65
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Zr # 66
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
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- symbol: Zr # 67
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
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- symbol: Zr # 68
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
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- symbol: Zr # 69
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
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- symbol: Zr # 70
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
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- symbol: Zr # 71
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Zr # 72
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Te # 73
  coordinates: [  0.2500000000000000,  0.5386051900000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.4613948100000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.5386051900000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.5386051900000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.4613948100000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.2500000000000000,  0.4613948100000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.2500000000000000,  0.9613948100000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.0386051900000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.9613948100000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.9613948100000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.0386051900000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.2500000000000000,  0.0386051900000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.7500000000000000,  0.0386051900000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.9613948100000000 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.0386051900000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0386051900000000 ]
  mass: 127.600000
- symbol: Te # 89
  coordinates: [  0.9613948100000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 127.600000
- symbol: Te # 90
  coordinates: [  0.7500000000000000,  0.9613948100000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 91
  coordinates: [  0.7500000000000000,  0.4613948100000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 92
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.5386051900000000 ]
  mass: 127.600000
- symbol: Te # 93
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- symbol: Te # 94
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- symbol: Te # 95
  coordinates: [  0.5386051900000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 127.600000
- symbol: Te # 96
  coordinates: [  0.7500000000000000,  0.5386051900000000,  0.5000000000000000 ]
  mass: 127.600000
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