Materials id 561441 / Y2GeO5 / C2/c (15)

Phonon band structure

../../_images/mp-561441-band.png

Phonon DOS

../../_images/mp-561441-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561441-tprops.png

POSCAR.yaml

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

lattice:
- [    14.8599083299999997,     0.0000000000000000,     0.0281802200000000 ] # a
- [     0.0000000000000000,     6.7992831100000002,     0.0000000000000000 ] # b
- [    -5.5120385199999999,     0.0000000000000000,     8.8077271100000001 ] # c
points:
- symbol: Y  # 1
  coordinates: [  0.6367462200000000,  0.3700942900000000,  0.8365536300000000 ]
  mass: 88.905850
- symbol: Y  # 2
  coordinates: [  0.4655420200000000,  0.2584649500000000,  0.0366704800000000 ]
  mass: 88.905850
- symbol: Y  # 3
  coordinates: [  0.6367462200000000,  0.6299057100000000,  0.3365536300000000 ]
  mass: 88.905850
- symbol: Y  # 4
  coordinates: [  0.3632537800000000,  0.6299057100000000,  0.1634463700000000 ]
  mass: 88.905850
- symbol: Y  # 5
  coordinates: [  0.3632537800000000,  0.3700942900000000,  0.6634463700000000 ]
  mass: 88.905850
- symbol: Y  # 6
  coordinates: [  0.4655420200000000,  0.7415350500000000,  0.5366704799999999 ]
  mass: 88.905850
- symbol: Y  # 7
  coordinates: [  0.5344579800000000,  0.7415350500000000,  0.9633295200000001 ]
  mass: 88.905850
- symbol: Y  # 8
  coordinates: [  0.5344579800000000,  0.2584649500000000,  0.4633295200000000 ]
  mass: 88.905850
- symbol: Y  # 9
  coordinates: [  0.1367462200000000,  0.8700942900000000,  0.8365536300000000 ]
  mass: 88.905850
- symbol: Y  # 10
  coordinates: [  0.9655420200000000,  0.7584649500000000,  0.0366704800000000 ]
  mass: 88.905850
- symbol: Y  # 11
  coordinates: [  0.1367462200000000,  0.1299057100000000,  0.3365536300000000 ]
  mass: 88.905850
- symbol: Y  # 12
  coordinates: [  0.8632537800000000,  0.1299057100000000,  0.1634463700000000 ]
  mass: 88.905850
- symbol: Y  # 13
  coordinates: [  0.8632537800000000,  0.8700942900000000,  0.6634463700000000 ]
  mass: 88.905850
- symbol: Y  # 14
  coordinates: [  0.9655420200000000,  0.2415350500000000,  0.5366704799999999 ]
  mass: 88.905850
- symbol: Y  # 15
  coordinates: [  0.0344579800000000,  0.2415350500000000,  0.9633295200000001 ]
  mass: 88.905850
- symbol: Y  # 16
  coordinates: [  0.0344579800000000,  0.7584649500000000,  0.4633295200000000 ]
  mass: 88.905850
- symbol: Ge # 17
  coordinates: [  0.1854228000000000,  0.5947502200000000,  0.3088263100000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.6854228000000000,  0.9052497800000000,  0.8088263100000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.3145772000000000,  0.0947502200000000,  0.1911736900000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.8145772000000000,  0.4052497800000000,  0.6911736900000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.6854228000000000,  0.0947502200000000,  0.3088263100000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.1854228000000000,  0.4052497800000000,  0.8088263100000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.8145772000000000,  0.5947502200000000,  0.1911736900000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.3145772000000000,  0.9052497800000000,  0.6911736900000000 ]
  mass: 72.640000
- symbol: O  # 25
  coordinates: [  0.4830766900000000,  0.4023179500000000,  0.6024011700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3843521500000000,  0.7008664300000000,  0.6783376400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6156478500000000,  0.7008664300000000,  0.8216623600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4166985800000000,  0.0029204600000000,  0.3665143300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6156478500000000,  0.2991335700000000,  0.3216623600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5169233100000000,  0.4023179500000000,  0.8975988300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3843521500000000,  0.2991335700000000,  0.1783376400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4830766900000000,  0.5976820500000000,  0.1024011700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7048683600000000,  0.0741138400000000,  0.9485777399999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3047506700000000,  0.6553682800000000,  0.3249902500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0833014200000000,  0.5029204600000000,  0.1334856700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2951316400000000,  0.0741138400000000,  0.5514222600000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9166985800000000,  0.4970795400000000,  0.8665143300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7048683600000000,  0.9258861600000000,  0.4485777400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6952493300000000,  0.3446317200000000,  0.6750097500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5169233100000000,  0.5976820500000000,  0.3975988300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2951316400000000,  0.9258861600000000,  0.0514222600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1952493300000000,  0.1553682800000000,  0.1750097500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5833014200000000,  0.9970795400000000,  0.6334856700000000 ]
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- symbol: O  # 44
  coordinates: [  0.8047506700000000,  0.8446317200000000,  0.8249902500000000 ]
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  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8843521500000000,  0.2008664300000000,  0.6783376400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1156478500000000,  0.2008664300000000,  0.8216623600000000 ]
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- symbol: O  # 48
  coordinates: [  0.9166985800000000,  0.5029204600000000,  0.3665143300000000 ]
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- symbol: O  # 49
  coordinates: [  0.1156478500000000,  0.7991335700000000,  0.3216623600000000 ]
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- symbol: O  # 50
  coordinates: [  0.0169233100000000,  0.9023179500000000,  0.8975988300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8843521500000000,  0.7991335700000000,  0.1783376400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9830766900000000,  0.0976820500000000,  0.1024011700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2048683600000000,  0.5741138400000000,  0.9485777399999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8047506700000000,  0.1553682800000000,  0.3249902500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5833014200000000,  0.0029204600000000,  0.1334856700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7951316400000000,  0.5741138400000000,  0.5514222600000001 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4166985800000000,  0.9970795400000000,  0.8665143300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2048683600000000,  0.4258861600000000,  0.4485777400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1952493300000000,  0.8446317200000000,  0.6750097500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0169233100000000,  0.0976820500000000,  0.3975988300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7951316400000000,  0.4258861600000000,  0.0514222600000000 ]
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- symbol: O  # 62
  coordinates: [  0.6952493300000000,  0.6553682800000000,  0.1750097500000000 ]
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- symbol: O  # 63
  coordinates: [  0.0833014200000000,  0.4970795400000000,  0.6334856700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3047506700000000,  0.3446317200000000,  0.8249902500000000 ]
  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

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