Materials id 23872 / Ca3Al2H6S(OF)8 / C2/c (15)

Phonon band structure

../../_images/mp-23872-band.png

Phonon DOS

../../_images/mp-23872-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23872-tprops.png

POSCAR.yaml

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

lattice:
- [    13.9641224400000006,     0.0000000000000000,     0.0183252000000000 ] # a
- [     0.0000000000000000,     8.5747301799999995,     0.0000000000000000 ] # b
- [    -0.5945359600000000,     0.0000000000000000,     9.8460817800000004 ] # c
points:
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  coordinates: [  0.0768217000000000,  0.2409825600000000,  0.8137323600000000 ]
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  coordinates: [  0.0768217000000000,  0.7590174400000000,  0.3137323600000000 ]
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- symbol: F  # 88
  coordinates: [  0.2357217800000000,  0.5571767600000000,  0.8195088300000000 ]
  mass: 18.998403
- symbol: Al # 89
  coordinates: [  0.7988474500000000,  0.8983533200000000,  0.4864249600000000 ]
  mass: 26.981539
- symbol: Al # 90
  coordinates: [  0.2011525500000000,  0.8983533200000000,  0.0135750400000000 ]
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- symbol: Al # 91
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  mass: 26.981539
- symbol: Al # 92
  coordinates: [  0.2011525500000000,  0.1016466800000000,  0.5135750400000000 ]
  mass: 26.981539
- symbol: Al # 93
  coordinates: [  0.2988474500000000,  0.3983533200000000,  0.4864249600000000 ]
  mass: 26.981539
- symbol: Al # 94
  coordinates: [  0.7011525500000000,  0.3983533200000000,  0.0135750400000000 ]
  mass: 26.981539
- symbol: Al # 95
  coordinates: [  0.2988474500000000,  0.6016466800000000,  0.9864249600000000 ]
  mass: 26.981539
- symbol: Al # 96
  coordinates: [  0.7011525500000000,  0.6016466800000000,  0.5135750400000000 ]
  mass: 26.981539
- symbol: S  # 97
  coordinates: [  0.5000000000000000,  0.1561243100000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 98
  coordinates: [  0.5000000000000000,  0.8438756900000000,  0.7500000000000000 ]
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- symbol: S  # 99
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- symbol: S  # 100
  coordinates: [  0.0000000000000000,  0.3438756900000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: Ca # 101
  coordinates: [  0.5000000000000000,  0.4658937900000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 102
  coordinates: [  0.5000000000000000,  0.5341062100000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 103
  coordinates: [  0.2452887400000000,  0.7811677600000000,  0.6924670100000000 ]
  mass: 40.078000
- symbol: Ca # 104
  coordinates: [  0.7547112600000000,  0.7811677600000000,  0.8075329900000000 ]
  mass: 40.078000
- symbol: Ca # 105
  coordinates: [  0.7547112600000000,  0.2188322400000000,  0.3075329900000000 ]
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- symbol: Ca # 106
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- symbol: Ca # 107
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- symbol: Ca # 108
  coordinates: [  0.0000000000000000,  0.0341062100000000,  0.2500000000000000 ]
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- symbol: Ca # 109
  coordinates: [  0.7452887400000000,  0.2811677600000000,  0.6924670100000000 ]
  mass: 40.078000
- symbol: Ca # 110
  coordinates: [  0.2547112600000000,  0.2811677600000000,  0.8075329900000000 ]
  mass: 40.078000
- symbol: Ca # 111
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  mass: 40.078000
- symbol: Ca # 112
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  mass: 40.078000
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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112

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