Materials id 583084 / Rb3Er3(PS4)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-583084-band.png

Phonon DOS

../../_images/mp-583084-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583084-tprops.png

POSCAR.yaml

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

lattice:
- [     9.0699131800000004,     0.0000000000000000,     0.0371311400000000 ] # a
- [     0.0000000000000000,    15.8952665700000004,     0.0000000000000000 ] # b
- [    -7.3201461300000004,     0.0000000000000000,    18.1522568100000008 ] # c
points:
- symbol: Rb # 1
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  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.7178569000000000,  0.1041375500000000,  0.9332623600000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.2871171600000000,  0.5083295500000000,  0.0817189000000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.2821431000000000,  0.6041375500000000,  0.5667376400000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.1763911200000000,  0.0342705600000000,  0.2707418100000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.2821431000000000,  0.8958624500000000,  0.0667376400000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.8236088800000000,  0.5342705599999999,  0.2292581900000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.7178569000000000,  0.3958624500000000,  0.4332623600000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.1763911200000000,  0.4657294400000000,  0.7707418100000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.2871171600000000,  0.9916704500000000,  0.5817189000000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.7128828400000000,  0.4916704500000000,  0.9182811000000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.7128828400000000,  0.0083295500000000,  0.4182811000000000 ]
  mass: 85.467800
- symbol: Er # 13
  coordinates: [  0.4918178700000000,  0.2406872700000000,  0.1832464900000000 ]
  mass: 167.259000
- symbol: Er # 14
  coordinates: [  0.9526784800000000,  0.2279604300000000,  0.6630078700000001 ]
  mass: 167.259000
- symbol: Er # 15
  coordinates: [  0.2290753800000000,  0.2742272400000000,  0.4132403200000000 ]
  mass: 167.259000
- symbol: Er # 16
  coordinates: [  0.4918178700000000,  0.2593127300000000,  0.6832464900000000 ]
  mass: 167.259000
- symbol: Er # 17
  coordinates: [  0.7709246199999999,  0.7257727600000000,  0.5867596800000000 ]
  mass: 167.259000
- symbol: Er # 18
  coordinates: [  0.5081821300000000,  0.7406872700000000,  0.3167535100000000 ]
  mass: 167.259000
- symbol: Er # 19
  coordinates: [  0.9526784800000000,  0.2720395700000000,  0.1630078700000000 ]
  mass: 167.259000
- symbol: Er # 20
  coordinates: [  0.5081821300000000,  0.7593127300000000,  0.8167535100000000 ]
  mass: 167.259000
- symbol: Er # 21
  coordinates: [  0.7709246199999999,  0.7742272400000000,  0.0867596800000000 ]
  mass: 167.259000
- symbol: Er # 22
  coordinates: [  0.0473215200000000,  0.7279604300000000,  0.8369921299999999 ]
  mass: 167.259000
- symbol: Er # 23
  coordinates: [  0.2290753800000000,  0.2257727600000000,  0.9132403200000000 ]
  mass: 167.259000
- symbol: Er # 24
  coordinates: [  0.0473215200000000,  0.7720395700000000,  0.3369921300000000 ]
  mass: 167.259000
- symbol: P  # 25
  coordinates: [  0.8393549400000000,  0.6424117900000000,  0.4185408700000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.4072936200000000,  0.8099654500000000,  0.4692670400000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.1606450600000000,  0.3575882100000000,  0.5814591300000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.1606450600000000,  0.1424117900000000,  0.0814591300000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.5927063800000000,  0.1900345500000000,  0.5307329600000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.8444205299999999,  0.2953721100000000,  0.8104952100000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.1555794700000000,  0.7953721100000000,  0.6895047900000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.4072936200000000,  0.6900345500000000,  0.9692670400000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.8444205299999999,  0.2046278900000000,  0.3104952100000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.2835023800000000,  0.3788758800000000,  0.2673549000000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.8393549400000000,  0.8575882100000000,  0.9185408700000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.5927063800000000,  0.3099654500000000,  0.0307329600000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.2835023800000000,  0.1211241200000000,  0.7673549000000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.1555794700000000,  0.7046278900000000,  0.1895047900000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.7164976199999999,  0.6211241199999999,  0.7326451000000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.7164976199999999,  0.8788758800000001,  0.2326451000000000 ]
  mass: 30.973762
- symbol: S  # 41
  coordinates: [  0.2598876000000000,  0.2479241300000000,  0.2727515200000000 ]
  mass: 32.065000
- symbol: S  # 42
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- symbol: S  # 51
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- symbol: S  # 52
  coordinates: [  0.8810107000000000,  0.6018576500000000,  0.5223732500000000 ]
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- symbol: S  # 53
  coordinates: [  0.5876458600000000,  0.8728282100000000,  0.5474179600000000 ]
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- symbol: S  # 54
  coordinates: [  0.1852816600000000,  0.2280241200000000,  0.5889348000000000 ]
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- symbol: S  # 55
  coordinates: [  0.9352914200000000,  0.3217047300000000,  0.3029974400000000 ]
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- symbol: S  # 56
  coordinates: [  0.9352914200000000,  0.1782952700000000,  0.8029974400000000 ]
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- symbol: S  # 57
  coordinates: [  0.4123541400000000,  0.3728282100000000,  0.9525820400000000 ]
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- symbol: S  # 58
  coordinates: [  0.5280728500000000,  0.6008840800000000,  0.7630787300000000 ]
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- symbol: S  # 59
  coordinates: [  0.3609984400000000,  0.4127859700000000,  0.6547006100000000 ]
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- symbol: S  # 60
  coordinates: [  0.4987634000000000,  0.6934718200000000,  0.4619969400000000 ]
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  coordinates: [  0.6579488100000001,  0.1404000500000000,  0.6353795700000000 ]
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  coordinates: [  0.0255827700000000,  0.1421412300000000,  0.3887071300000000 ]
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  coordinates: [  0.2222865400000000,  0.6529365000000000,  0.2927148600000000 ]
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  coordinates: [  0.0864839500000000,  0.0731266300000000,  0.6864796500000000 ]
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  coordinates: [  0.6396916600000000,  0.2073050800000000,  0.3294497600000000 ]
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  coordinates: [  0.6579488100000001,  0.3595999500000000,  0.1353795700000000 ]
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  coordinates: [  0.6390015600000000,  0.5872140300000001,  0.3452993900000000 ]
  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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104

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