Materials id 32826 / Dy2S3 / I-42d (122)

Phonon band structure

../../_images/mp-32826-band.png

Phonon DOS

../../_images/mp-32826-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-32826-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1774688100000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.1774688100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    24.5004393000000000 ] # c
points:
- symbol: Dy # 1
  coordinates: [  0.8640808600000000,  0.7420399100000000,  0.4606689000000000 ]
  mass: 162.500000
- symbol: Dy # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9160210100000000 ]
  mass: 162.500000
- symbol: Dy # 3
  coordinates: [  0.7500000000000000,  0.1178811400000000,  0.8750000000000000 ]
  mass: 162.500000
- symbol: Dy # 4
  coordinates: [  0.1359191400000000,  0.2420399100000000,  0.7893311000000000 ]
  mass: 162.500000
- symbol: Dy # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8339789900000000 ]
  mass: 162.500000
- symbol: Dy # 6
  coordinates: [  0.2500000000000000,  0.8821188599999999,  0.8750000000000000 ]
  mass: 162.500000
- symbol: Dy # 7
  coordinates: [  0.8640808600000000,  0.7579600900000000,  0.7893311000000000 ]
  mass: 162.500000
- symbol: Dy # 8
  coordinates: [  0.2579600900000000,  0.6359191400000000,  0.7106689000000000 ]
  mass: 162.500000
- symbol: Dy # 9
  coordinates: [  0.6178811400000001,  0.7500000000000000,  0.6250000000000000 ]
  mass: 162.500000
- symbol: Dy # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6660210100000000 ]
  mass: 162.500000
- symbol: Dy # 11
  coordinates: [  0.3821188600000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 162.500000
- symbol: Dy # 12
  coordinates: [  0.7420399100000000,  0.3640808600000000,  0.7106689000000000 ]
  mass: 162.500000
- symbol: Dy # 13
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5839789900000000 ]
  mass: 162.500000
- symbol: Dy # 14
  coordinates: [  0.7420399100000000,  0.1359191400000000,  0.5393311000000000 ]
  mass: 162.500000
- symbol: Dy # 15
  coordinates: [  0.1359191400000000,  0.2579600900000000,  0.4606689000000000 ]
  mass: 162.500000
- symbol: Dy # 16
  coordinates: [  0.2579600900000000,  0.8640808600000000,  0.5393311000000000 ]
  mass: 162.500000
- symbol: Dy # 17
  coordinates: [  0.3640808600000000,  0.2420399100000000,  0.9606689000000000 ]
  mass: 162.500000
- symbol: Dy # 18
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.4160210100000000 ]
  mass: 162.500000
- symbol: Dy # 19
  coordinates: [  0.2500000000000000,  0.6178811400000001,  0.3750000000000000 ]
  mass: 162.500000
- symbol: Dy # 20
  coordinates: [  0.6359191400000000,  0.7420399100000000,  0.2893311000000000 ]
  mass: 162.500000
- symbol: Dy # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3339789900000000 ]
  mass: 162.500000
- symbol: Dy # 22
  coordinates: [  0.7500000000000000,  0.3821188600000000,  0.3750000000000000 ]
  mass: 162.500000
- symbol: Dy # 23
  coordinates: [  0.3640808600000000,  0.2579600900000000,  0.2893311000000000 ]
  mass: 162.500000
- symbol: Dy # 24
  coordinates: [  0.7579600900000000,  0.1359191400000000,  0.2106689000000000 ]
  mass: 162.500000
- symbol: Dy # 25
  coordinates: [  0.1178811400000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 162.500000
- symbol: Dy # 26
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1660210100000000 ]
  mass: 162.500000
- symbol: Dy # 27
  coordinates: [  0.8821188599999999,  0.7500000000000000,  0.1250000000000000 ]
  mass: 162.500000
- symbol: Dy # 28
  coordinates: [  0.2420399100000000,  0.8640808600000000,  0.2106689000000000 ]
  mass: 162.500000
- symbol: Dy # 29
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0839789900000000 ]
  mass: 162.500000
- symbol: Dy # 30
  coordinates: [  0.2420399100000000,  0.6359191400000000,  0.0393311000000000 ]
  mass: 162.500000
- symbol: Dy # 31
  coordinates: [  0.6359191400000000,  0.7579600900000000,  0.9606689000000000 ]
  mass: 162.500000
- symbol: Dy # 32
  coordinates: [  0.7579600900000000,  0.3640808600000000,  0.0393311000000000 ]
  mass: 162.500000
- symbol: S  # 33
  coordinates: [  0.3235339600000000,  0.5706519500000000,  0.9334296600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.9275169599999999,  0.8187745300000000,  0.8953688600000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.6764660400000000,  0.4293480500000000,  0.9334296600000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.8235339600000000,  0.4293480500000000,  0.8165703400000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.1764660400000000,  0.5706519500000000,  0.8165703400000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5724830400000001,  0.8187745300000000,  0.8546311400000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.0724830400000000,  0.1812254700000000,  0.8953688600000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.8267541600000000,  0.0793245900000000,  0.7662267600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.4275169600000000,  0.1812254700000000,  0.8546311400000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.4206754100000000,  0.3267541600000000,  0.7337732400000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.1732458400000000,  0.9206754100000000,  0.7662267600000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.3187745300000000,  0.9275169599999999,  0.6453688600000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6812254700000000,  0.0724830400000000,  0.6453688600000000 ]
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- symbol: S  # 46
  coordinates: [  0.0706519500000000,  0.3235339600000000,  0.6834296600000000 ]
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- symbol: S  # 47
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- symbol: S  # 48
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- symbol: S  # 49
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- symbol: S  # 50
  coordinates: [  0.9293480500000000,  0.8235339600000000,  0.5665703400000000 ]
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- symbol: S  # 51
  coordinates: [  0.6812254700000000,  0.4275169600000000,  0.6046311400000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.8267541600000000,  0.4206754100000000,  0.4837732400000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.1732458400000000,  0.5793245900000000,  0.4837732400000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.0706519500000000,  0.1764660400000000,  0.5665703400000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.5793245900000000,  0.8267541600000000,  0.5162267600000000 ]
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- symbol: S  # 56
  coordinates: [  0.4206754100000000,  0.1732458400000000,  0.5162267600000000 ]
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- symbol: S  # 57
  coordinates: [  0.8235339600000000,  0.0706519500000000,  0.4334296600000000 ]
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- symbol: S  # 58
  coordinates: [  0.4275169600000000,  0.3187745300000000,  0.3953688600000000 ]
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- symbol: S  # 59
  coordinates: [  0.1764660400000000,  0.9293480500000000,  0.4334296600000000 ]
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- symbol: S  # 60
  coordinates: [  0.3235339600000000,  0.9293480500000000,  0.3165703400000000 ]
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- symbol: S  # 61
  coordinates: [  0.6764660400000000,  0.0706519500000000,  0.3165703400000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.0724830400000000,  0.3187745300000000,  0.3546311400000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.5724830400000001,  0.6812254700000000,  0.3953688600000000 ]
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- symbol: S  # 64
  coordinates: [  0.3267541600000000,  0.5793245900000000,  0.2662267600000000 ]
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  coordinates: [  0.9275169599999999,  0.6812254700000000,  0.3546311400000000 ]
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  coordinates: [  0.9206754100000000,  0.8267541600000000,  0.2337732400000000 ]
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  coordinates: [  0.6732458400000000,  0.4206754100000000,  0.2662267600000000 ]
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  coordinates: [  0.8187745300000000,  0.4275169600000000,  0.1453688600000000 ]
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- symbol: S  # 73
  coordinates: [  0.4293480500000000,  0.1764660400000000,  0.1834296600000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.4293480500000000,  0.3235339600000000,  0.0665703400000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.1812254700000000,  0.9275169599999999,  0.1046311400000000 ]
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- symbol: S  # 76
  coordinates: [  0.3267541600000000,  0.9206754100000000,  0.9837732400000000 ]
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- symbol: S  # 77
  coordinates: [  0.6732458400000000,  0.0793245900000000,  0.9837732400000000 ]
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- symbol: S  # 78
  coordinates: [  0.5706519500000000,  0.6764660400000000,  0.0665703400000000 ]
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- symbol: S  # 79
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- symbol: S  # 80
  coordinates: [  0.9206754100000000,  0.6732458400000000,  0.0162267600000000 ]
  mass: 32.065000
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

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