Materials id 18108 / Dy4(B2O5)3 / C2/c (15)

Phonon band structure

../../_images/mp-18108-band.png

Phonon DOS

../../_images/mp-18108-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18108-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6440242900000008,     0.0000000000000000,    -0.0002474100000000 ] # a
- [     0.0000000000000000,     4.3551879900000001,     0.0000000000000000 ] # b
- [    -2.1254872100000002,     0.0000000000000000,    18.5734106499999996 ] # c
points:
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- symbol: B  # 13
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- symbol: B  # 24
  coordinates: [  0.0959059000000000,  0.2955870200000000,  0.4127203500000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.6789791600000000,  0.2380915700000000,  0.8604992800000000 ]
  mass: 15.999400
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  coordinates: [  0.8210208400000000,  0.2619084300000000,  0.1395007200000000 ]
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- symbol: O  # 28
  coordinates: [  0.7903158300000001,  0.7040043100000000,  0.9498543200000000 ]
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- symbol: O  # 30
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- symbol: O  # 31
  coordinates: [  0.5149677900000000,  0.3254205400000000,  0.6209495000000000 ]
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- symbol: O  # 32
  coordinates: [  0.9850322100000000,  0.8254205400000000,  0.8790505000000000 ]
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- symbol: O  # 33
  coordinates: [  0.6789791600000000,  0.7619084300000000,  0.3604992800000000 ]
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- symbol: O  # 34
  coordinates: [  0.5149677900000000,  0.6745794600000000,  0.1209495000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9352171700000000,  0.4022063600000000,  0.8028821600000000 ]
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- symbol: O  # 36
  coordinates: [  0.5647828300000000,  0.9022063600000000,  0.6971178400000000 ]
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- symbol: O  # 37
  coordinates: [  0.5647828300000000,  0.0977936400000000,  0.1971178400000000 ]
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- symbol: O  # 38
  coordinates: [  0.9352171700000000,  0.5977936400000000,  0.3028821600000000 ]
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- symbol: O  # 39
  coordinates: [  0.9164561700000000,  0.3711219400000000,  0.5701233700000000 ]
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- symbol: O  # 40
  coordinates: [  0.5835438300000000,  0.8711219400000000,  0.9298766300000000 ]
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- symbol: O  # 41
  coordinates: [  0.5835438300000000,  0.1288780600000000,  0.4298766300000000 ]
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- symbol: O  # 42
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- symbol: O  # 43
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- symbol: O  # 48
  coordinates: [  0.8182088400000000,  0.8711657300000000,  0.7961901700000000 ]
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- symbol: O  # 49
  coordinates: [  0.8182088400000000,  0.1288342700000000,  0.2961901700000000 ]
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- symbol: O  # 50
  coordinates: [  0.6817911600000000,  0.6288342700000000,  0.2038098300000000 ]
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- symbol: O  # 51
  coordinates: [  0.5000000000000000,  0.6291868700000000,  0.2500000000000000 ]
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- symbol: O  # 52
  coordinates: [  0.5000000000000000,  0.3708131300000000,  0.7500000000000000 ]
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- symbol: O  # 53
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- symbol: O  # 54
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  coordinates: [  0.1789791600000000,  0.7380915700000000,  0.8604992800000000 ]
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- symbol: O  # 56
  coordinates: [  0.3210208400000000,  0.7619084300000000,  0.1395007200000000 ]
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  coordinates: [  0.2096841700000000,  0.7040043100000000,  0.5501456800000000 ]
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  coordinates: [  0.2903158300000000,  0.2040043100000000,  0.9498543200000000 ]
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  coordinates: [  0.2903158300000000,  0.7959956900000000,  0.4498543200000000 ]
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  coordinates: [  0.2096841700000000,  0.2959956900000000,  0.0501456800000000 ]
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  coordinates: [  0.0835438300000000,  0.3711219400000000,  0.9298766300000000 ]
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  coordinates: [  0.1279573400000000,  0.1230908600000000,  0.4794452500000000 ]
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  coordinates: [  0.3182088400000000,  0.6288342700000000,  0.2961901700000000 ]
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  coordinates: [  0.1817911600000000,  0.1288342700000000,  0.2038098300000000 ]
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  coordinates: [  0.0000000000000000,  0.8708131300000000,  0.7500000000000000 ]
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- symbol: O  # 84
  coordinates: [  0.3210208400000000,  0.2380915700000000,  0.6395007200000000 ]
  mass: 15.999400
- symbol: Dy # 85
  coordinates: [  0.6348840200000000,  0.2970104700000000,  0.0997016100000000 ]
  mass: 162.500000
- symbol: Dy # 86
  coordinates: [  0.8651159800000000,  0.7970104700000000,  0.4002983900000000 ]
  mass: 162.500000
- symbol: Dy # 87
  coordinates: [  0.8651159800000000,  0.2029895300000000,  0.9002983900000000 ]
  mass: 162.500000
- symbol: Dy # 88
  coordinates: [  0.6348840200000000,  0.7029895300000000,  0.5997016100000000 ]
  mass: 162.500000
- symbol: Dy # 89
  coordinates: [  0.8632219300000000,  0.7858789700000000,  0.1959949200000000 ]
  mass: 162.500000
- symbol: Dy # 90
  coordinates: [  0.6367780700000000,  0.2858789700000000,  0.3040050800000000 ]
  mass: 162.500000
- symbol: Dy # 91
  coordinates: [  0.6367780700000000,  0.7141210300000000,  0.8040050800000000 ]
  mass: 162.500000
- symbol: Dy # 92
  coordinates: [  0.8632219300000000,  0.2141210300000000,  0.6959949200000000 ]
  mass: 162.500000
- symbol: Dy # 93
  coordinates: [  0.1348840200000000,  0.7970104700000000,  0.0997016100000000 ]
  mass: 162.500000
- symbol: Dy # 94
  coordinates: [  0.3651159800000000,  0.2970104700000000,  0.4002983900000000 ]
  mass: 162.500000
- symbol: Dy # 95
  coordinates: [  0.3651159800000000,  0.7029895300000000,  0.9002983900000000 ]
  mass: 162.500000
- symbol: Dy # 96
  coordinates: [  0.1348840200000000,  0.2029895300000000,  0.5997016100000000 ]
  mass: 162.500000
- symbol: Dy # 97
  coordinates: [  0.3632219300000000,  0.2858789700000000,  0.1959949200000000 ]
  mass: 162.500000
- symbol: Dy # 98
  coordinates: [  0.1367780700000000,  0.7858789700000000,  0.3040050800000000 ]
  mass: 162.500000
- symbol: Dy # 99
  coordinates: [  0.1367780700000000,  0.2141210300000000,  0.8040050800000000 ]
  mass: 162.500000
- symbol: Dy # 100
  coordinates: [  0.3632219300000000,  0.7141210300000000,  0.6959949200000000 ]
  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
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100

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