amd (141)¶

Date page updated: 2018-4-17
Space group type: I4_1/amd (141) / I 4bw 2bw -1bw
Number of formula units (Z): 8
Phonon raw data: mp-14837-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14837/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [     0.0000000000000000,    11.9307944799999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.1424012300000008 ] # c
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- symbol: O  # 51
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  coordinates: [  0.1212644400000000,  0.6412552800000000,  0.0849433900000000 ]
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- symbol: O  # 54
  coordinates: [  0.3587447200000000,  0.8787355600000000,  0.9150566100000000 ]
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- symbol: O  # 55
  coordinates: [  0.1412552800000000,  0.6212644400000000,  0.4150566100000000 ]
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- symbol: O  # 56
  coordinates: [  0.6212644400000000,  0.3587447200000000,  0.6650566100000000 ]
  mass: 15.999400
- symbol: Si # 57
  coordinates: [  0.1246214800000000,  0.0000000000000000,  0.7822471200000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.8753785200000000,  0.0000000000000000,  0.7822471200000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.0000000000000000,  0.8753785200000000,  0.2177528800000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.5000000000000000,  0.8753785200000000,  0.5322471200000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.5000000000000000,  0.1246214800000000,  0.5322471200000000 ]
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- symbol: Si # 62
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- symbol: Si # 63
  coordinates: [  0.3753785200000000,  0.0000000000000000,  0.9677528800000000 ]
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- symbol: Si # 64
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- symbol: Si # 65
  coordinates: [  0.6246214800000000,  0.5000000000000000,  0.2822471200000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.3753785200000000,  0.5000000000000000,  0.2822471200000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.5000000000000000,  0.3753785200000000,  0.7177528800000000 ]
  mass: 28.085500
- symbol: Si # 68
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  mass: 28.085500
- symbol: Si # 69
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- symbol: Si # 70
  coordinates: [  0.1246214800000000,  0.5000000000000000,  0.4677528800000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.8753785200000000,  0.5000000000000000,  0.4677528800000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.5000000000000000,  0.6246214800000000,  0.7177528800000000 ]
  mass: 28.085500
- symbol: Se # 73
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.8553216900000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.7500000000000000,  0.8553216900000000,  0.3750000000000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.2500000000000000,  0.1446783100000000,  0.3750000000000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.1446783100000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.6446783100000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.7500000000000000,  0.1446783100000000,  0.3750000000000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.7500000000000000,  0.3553216900000000,  0.8750000000000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.8553216900000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Se # 86
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
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- symbol: Se # 87
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- symbol: Se # 88
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: Se # 89
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- symbol: Se # 90
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- symbol: Se # 91
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- symbol: Se # 92
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- symbol: Se # 93
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- symbol: Se # 94
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- symbol: Se # 95
  coordinates: [  0.2500000000000000,  0.8553216900000000,  0.3750000000000000 ]
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- symbol: Se # 96
  coordinates: [  0.3553216900000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 78.960000
- symbol: Sm # 97
  coordinates: [  0.1731199100000000,  0.6731199100000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 98
  coordinates: [  0.8268800900000000,  0.1731199100000000,  0.0000000000000000 ]
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- symbol: Sm # 99
  coordinates: [  0.6731199100000000,  0.3268800900000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 100
  coordinates: [  0.8268800900000000,  0.3268800900000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 101
  coordinates: [  0.3268800900000000,  0.3268800900000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 102
  coordinates: [  0.6731199100000000,  0.8268800900000000,  0.7500000000000000 ]
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- symbol: Sm # 103
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- symbol: Sm # 104
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- symbol: Sm # 105
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- symbol: Sm # 106
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- symbol: Sm # 107
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- symbol: Sm # 108
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  mass: 150.360000
- symbol: Sm # 109
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- symbol: Sm # 110
  coordinates: [  0.2608323400000000,  0.0000000000000000,  0.2083024900000000 ]
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- symbol: Sm # 111
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- symbol: Sm # 112
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  coordinates: [  0.3268800900000000,  0.6731199100000000,  0.5000000000000000 ]
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- symbol: Sm # 116
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- symbol: Sm # 117
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- symbol: Sm # 118
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- symbol: Sm # 119
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- symbol: Sm # 120
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- symbol: Sm # 123
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- symbol: Sm # 126
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- symbol: Sm # 127
  coordinates: [  0.2391676600000000,  0.5000000000000000,  0.7083024900000000 ]
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- symbol: Sm # 128
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  mass: 150.360000
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
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
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.