mp-14837-20180417.tar.lzma
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 # 55
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- symbol: O # 56
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mass: 15.999400
- symbol: Si # 57
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mass: 28.085500
- symbol: Si # 58
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- symbol: Si # 59
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- symbol: Si # 60
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- symbol: Si # 61
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- symbol: Si # 62
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- symbol: Si # 63
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- symbol: Si # 64
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- symbol: Si # 65
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- symbol: Si # 66
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mass: 28.085500
- symbol: Si # 67
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mass: 28.085500
- symbol: Si # 68
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mass: 28.085500
- symbol: Si # 69
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- symbol: Si # 70
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- symbol: Si # 71
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- symbol: Si # 72
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mass: 28.085500
- symbol: Se # 73
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mass: 78.960000
- symbol: Se # 74
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- symbol: Se # 75
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- symbol: Se # 76
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mass: 78.960000
- symbol: Se # 77
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mass: 78.960000
- symbol: Se # 78
coordinates: [ 0.7500000000000000, 0.8553216900000000, 0.3750000000000000 ]
mass: 78.960000
- symbol: Se # 79
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mass: 78.960000
- symbol: Se # 80
coordinates: [ 0.1446783100000000, 0.2500000000000000, 0.6250000000000000 ]
mass: 78.960000
- symbol: Se # 81
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mass: 78.960000
- symbol: Se # 82
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mass: 78.960000
- symbol: Se # 83
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- symbol: Se # 84
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- symbol: Se # 85
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- symbol: Se # 86
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- symbol: Se # 87
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- symbol: Se # 88
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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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mass: 78.960000
- symbol: Se # 92
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mass: 78.960000
- symbol: Se # 93
coordinates: [ 0.1446783100000000, 0.7500000000000000, 0.6250000000000000 ]
mass: 78.960000
- symbol: Se # 94
coordinates: [ 0.2500000000000000, 0.6446783100000000, 0.8750000000000000 ]
mass: 78.960000
- symbol: Se # 95
coordinates: [ 0.2500000000000000, 0.8553216900000000, 0.3750000000000000 ]
mass: 78.960000
- 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
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mass: 150.360000
- 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
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- symbol: Sm # 102
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- symbol: Sm # 105
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- symbol: Sm # 106
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mass: 150.360000
- symbol: Sm # 107
coordinates: [ 0.0000000000000000, 0.2391676600000000, 0.4583024900000000 ]
mass: 150.360000
- symbol: Sm # 108
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mass: 150.360000
- symbol: Sm # 109
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mass: 150.360000
- symbol: Sm # 110
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mass: 150.360000
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coordinates: [ 0.6731199100000000, 0.1731199100000000, 0.7500000000000000 ]
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- symbol: Sm # 114
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- symbol: Sm # 118
coordinates: [ 0.1731199100000000, 0.3268800900000000, 0.2500000000000000 ]
mass: 150.360000
- symbol: Sm # 119
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- symbol: Sm # 126
coordinates: [ 0.7608323400000000, 0.5000000000000000, 0.7083024900000000 ]
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- symbol: Sm # 127
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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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.