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-14836-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14836/
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,    12.1151765200000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.4577586599999997 ] # c
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- symbol: O  # 14
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- symbol: O  # 49
  coordinates: [  0.8810943900000000,  0.3588583800000000,  0.0839918200000000 ]
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- symbol: O  # 50
  coordinates: [  0.6189056100000000,  0.1411416200000000,  0.5839918200000001 ]
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- symbol: O  # 51
  coordinates: [  0.8588583800000000,  0.3810943900000000,  0.4160081800000000 ]
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- symbol: O  # 52
  coordinates: [  0.3588583800000000,  0.6189056100000000,  0.3339918200000000 ]
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- symbol: O  # 53
  coordinates: [  0.6411416200000000,  0.3810943900000000,  0.3339918200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1189056100000000,  0.8588583800000000,  0.1660081800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8810943900000000,  0.1411416200000000,  0.1660081800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6411416200000000,  0.1189056100000000,  0.9160081799999999 ]
  mass: 15.999400
- symbol: Si # 57
  coordinates: [  0.0000000000000000,  0.6241892000000000,  0.0315823100000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.0000000000000000,  0.3758108000000000,  0.0315823100000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.1241892000000000,  0.5000000000000000,  0.4684176900000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.1241892000000000,  0.0000000000000000,  0.7815823100000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.8758108000000000,  0.0000000000000000,  0.7815823100000000 ]
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- symbol: Si # 62
  coordinates: [  0.0000000000000000,  0.1241892000000000,  0.2184176900000000 ]
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- symbol: Si # 63
  coordinates: [  0.0000000000000000,  0.8758108000000000,  0.2184176900000000 ]
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- symbol: Si # 64
  coordinates: [  0.8758108000000000,  0.5000000000000000,  0.4684176900000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.5000000000000000,  0.1241892000000000,  0.5315823100000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.5000000000000000,  0.8758108000000000,  0.5315823100000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.6241892000000000,  0.0000000000000000,  0.9684176900000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.6241892000000000,  0.5000000000000000,  0.2815823100000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.3758108000000000,  0.5000000000000000,  0.2815823100000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.5000000000000000,  0.6241892000000000,  0.7184176900000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.5000000000000000,  0.3758108000000000,  0.7184176900000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.3758108000000000,  0.0000000000000000,  0.9684176900000000 ]
  mass: 28.085500
- symbol: Se # 73
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.7500000000000000,  0.8543146200000000,  0.3750000000000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.6456853800000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.8543146200000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.2500000000000000,  0.1456853800000000,  0.3750000000000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.2500000000000000,  0.6456853800000000,  0.8750000000000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.8543146200000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.1456853800000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.2500000000000000,  0.8543146200000000,  0.3750000000000000 ]
  mass: 78.960000
- symbol: Se # 85
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- symbol: Se # 86
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Se # 87
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: Se # 88
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
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- symbol: Se # 89
  coordinates: [  0.2500000000000000,  0.3543146200000000,  0.8750000000000000 ]
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- symbol: Se # 90
  coordinates: [  0.1456853800000000,  0.2500000000000000,  0.6250000000000000 ]
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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
  coordinates: [  0.3543146200000000,  0.7500000000000000,  0.1250000000000000 ]
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- symbol: Se # 95
  coordinates: [  0.6456853800000000,  0.2500000000000000,  0.1250000000000000 ]
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- symbol: Se # 96
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  mass: 78.960000
- symbol: Pr # 97
  coordinates: [  0.3272140600000000,  0.6727859400000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 98
  coordinates: [  0.3272140600000000,  0.8272140600000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 99
  coordinates: [  0.6727859400000000,  0.1727859400000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 100
  coordinates: [  0.1727859400000000,  0.8272140600000000,  0.0000000000000000 ]
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- symbol: Pr # 101
  coordinates: [  0.6727859400000000,  0.8272140600000000,  0.7500000000000000 ]
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- symbol: Pr # 102
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- symbol: Pr # 103
  coordinates: [  0.3272140600000000,  0.3272140600000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 104
  coordinates: [  0.8272140600000000,  0.6727859400000000,  0.2500000000000000 ]
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- symbol: Pr # 105
  coordinates: [  0.0000000000000000,  0.2603085100000000,  0.7907313200000000 ]
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- symbol: Pr # 106
  coordinates: [  0.0000000000000000,  0.7396914900000000,  0.7907313200000000 ]
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- symbol: Pr # 107
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- symbol: Pr # 108
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- symbol: Pr # 109
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- symbol: Pr # 110
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- symbol: Pr # 111
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- symbol: Pr # 112
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- symbol: Pr # 113
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- symbol: Pr # 115
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- symbol: Pr # 116
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- symbol: Pr # 117
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- symbol: Pr # 119
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- symbol: Pr # 120
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- symbol: Pr # 121
  coordinates: [  0.5000000000000000,  0.7603085100000000,  0.2907313200000000 ]
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- symbol: Pr # 122
  coordinates: [  0.5000000000000000,  0.2396914900000000,  0.2907313200000000 ]
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- symbol: Pr # 123
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- symbol: Pr # 124
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- symbol: Pr # 125
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  mass: 140.907650
- symbol: Pr # 126
  coordinates: [  0.5000000000000000,  0.2603085100000000,  0.9592686800000000 ]
  mass: 140.907650
- symbol: Pr # 127
  coordinates: [  0.5000000000000000,  0.7396914900000000,  0.9592686800000000 ]
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- symbol: Pr # 128
  coordinates: [  0.7396914900000000,  0.0000000000000000,  0.2092686800000000 ]
  mass: 140.907650
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.