Materials id 18296 / Ba5Dy8Zn4O21 / I4/m (87)

Phonon band structure

../../_images/mp-18296-band.png

Phonon DOS

../../_images/mp-18296-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18296-tprops.png

POSCAR.yaml

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

lattice:
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- [     0.0000000000000000,    13.6879601900000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6785960600000003 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 4
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- symbol: O  # 5
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- symbol: O  # 7
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- symbol: O  # 8
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- symbol: O  # 9
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- symbol: O  # 10
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- symbol: O  # 11
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  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3224778600000000,  0.4520242700000000,  0.2502166000000000 ]
  mass: 15.999400
- symbol: O  # 13
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- symbol: O  # 14
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  mass: 15.999400
- symbol: O  # 15
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- symbol: O  # 16
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- symbol: O  # 17
  coordinates: [  0.8718483500000000,  0.5376579800000000,  0.5000000000000000 ]
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- symbol: O  # 18
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- symbol: O  # 20
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- symbol: O  # 21
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- symbol: O  # 22
  coordinates: [  0.3520575800000000,  0.2415669800000000,  0.7473157700000000 ]
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- symbol: O  # 23
  coordinates: [  0.2584330200000000,  0.8520575800000000,  0.2473157700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7415669800000000,  0.1479424200000000,  0.2473157700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6479424200000000,  0.7584330200000000,  0.7473157700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6479424200000000,  0.7584330200000000,  0.2526842300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7415669800000000,  0.1479424200000000,  0.7526842300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2584330200000000,  0.8520575800000000,  0.7526842300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3520575800000000,  0.2415669800000000,  0.2526842300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1775221400000000,  0.0479757300000000,  0.7502166000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4520242700000000,  0.6775221400000000,  0.2502166000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5479757300000000,  0.3224778600000000,  0.2502166000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8224778600000000,  0.9520242700000000,  0.7502166000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8224778600000000,  0.9520242700000000,  0.2497834000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5479757300000000,  0.3224778600000000,  0.7497834000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4520242700000000,  0.6775221400000000,  0.7497834000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1775221400000000,  0.0479757300000000,  0.2497834000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3718483500000000,  0.0376579800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6281516500000000,  0.9623420200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5376579800000000,  0.1281516500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4623420200000000,  0.8718483500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: Zn # 43
  coordinates: [  0.9595145200000000,  0.7493926800000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.7506073200000000,  0.4595145200000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.2493926800000000,  0.5404854800000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.0404854800000000,  0.2506073200000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.4595145200000000,  0.2493926800000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.2506073200000000,  0.9595145200000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.7493926800000000,  0.0404854800000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.5404854800000000,  0.7506073200000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Ba # 51
  coordinates: [  0.9644564900000000,  0.3605249100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.1394750900000000,  0.4644564900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.8605249100000000,  0.5355435100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.0355435100000000,  0.6394750900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.4644564900000000,  0.8605249100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.6394750900000000,  0.9644564900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.3605249100000000,  0.0355435100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.5355435100000000,  0.1394750900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Dy # 61
  coordinates: [  0.0880658900000000,  0.1429091900000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 62
  coordinates: [  0.3570908100000000,  0.5880658900000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 63
  coordinates: [  0.6429091900000000,  0.4119341100000000,  0.0000000000000000 ]
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- symbol: Dy # 64
  coordinates: [  0.9119341100000000,  0.8570908100000000,  0.5000000000000000 ]
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- symbol: Dy # 65
  coordinates: [  0.2528749300000000,  0.3323404700000000,  0.5000000000000000 ]
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- symbol: Dy # 66
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- symbol: Dy # 67
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- symbol: Dy # 68
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- symbol: Dy # 69
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- symbol: Dy # 70
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- symbol: Dy # 71
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- symbol: Dy # 72
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- symbol: Dy # 73
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- symbol: Dy # 74
  coordinates: [  0.6676595300000000,  0.2528749300000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 75
  coordinates: [  0.3323404700000000,  0.7471250699999999,  0.5000000000000000 ]
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- symbol: Dy # 76
  coordinates: [  0.2471250700000000,  0.1676595300000000,  0.0000000000000000 ]
  mass: 162.500000
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

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