mp-3261-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 7.3768040299999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.1853433500000001 ] # c
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coordinates: [ 0.6637765500000000, 0.0667709500000000, 0.5646098000000001 ]
mass: 15.999400
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mass: 162.500000
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mass: 162.500000
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mass: 162.500000
- symbol: Dy # 149
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mass: 162.500000
- symbol: Dy # 150
coordinates: [ 0.9517345800000000, 0.7500000000000000, 0.0897950100000000 ]
mass: 162.500000
- symbol: Dy # 151
coordinates: [ 0.4517345800000000, 0.7500000000000000, 0.4102049900000000 ]
mass: 162.500000
- symbol: Dy # 152
coordinates: [ 0.5482654200000000, 0.2500000000000000, 0.5897950100000000 ]
mass: 162.500000
- symbol: Dy # 153
coordinates: [ 0.1725438300000000, 0.2500000000000000, 0.5640758000000000 ]
mass: 162.500000
- symbol: Dy # 154
coordinates: [ 0.8274561700000000, 0.7500000000000000, 0.4359242000000000 ]
mass: 162.500000
- symbol: Dy # 155
coordinates: [ 0.3274561700000000, 0.7500000000000000, 0.0640758000000000 ]
mass: 162.500000
- symbol: Dy # 156
coordinates: [ 0.6725438300000000, 0.2500000000000000, 0.9359242000000000 ]
mass: 162.500000
- symbol: Dy # 157
coordinates: [ 0.3790569000000000, 0.2500000000000000, 0.9903088100000000 ]
mass: 162.500000
- symbol: Dy # 158
coordinates: [ 0.6209431000000000, 0.7500000000000000, 0.0096911900000000 ]
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- symbol: Dy # 159
coordinates: [ 0.1209431000000000, 0.7500000000000000, 0.4903088100000000 ]
mass: 162.500000
- symbol: Dy # 160
coordinates: [ 0.8790569000000000, 0.2500000000000000, 0.5096911900000000 ]
mass: 162.500000
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
- 129
- 130
- 131
- 132
- 133
- 134
- 135
- 136
- 137
- 138
- 139
- 140
- 141
- 142
- 143
- 144
- 145
- 146
- 147
- 148
- 149
- 150
- 151
- 152
- 153
- 154
- 155
- 156
- 157
- 158
- 159
- 160
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.