mp-6527-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 12.6532510200000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.6532510200000008 ] # c
points:
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- symbol: Li # 2
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- symbol: Li # 3
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- symbol: Li # 4
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- symbol: Li # 5
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- symbol: Li # 6
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- symbol: Li # 7
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- symbol: Li # 8
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- symbol: Li # 9
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- symbol: Li # 10
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- symbol: Li # 11
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- symbol: Li # 12
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- symbol: Li # 13
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- symbol: Li # 14
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mass: 6.941000
- symbol: Li # 15
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mass: 6.941000
- symbol: Li # 16
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- symbol: Li # 17
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- symbol: Li # 18
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- symbol: Li # 19
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- symbol: Li # 20
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- symbol: Li # 21
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- symbol: Li # 22
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mass: 6.941000
- symbol: Li # 23
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mass: 6.941000
- symbol: Li # 24
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mass: 6.941000
- symbol: F # 25
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mass: 18.998403
- symbol: F # 26
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- symbol: F # 29
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- symbol: F # 30
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- symbol: F # 31
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- symbol: F # 32
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- symbol: F # 33
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- symbol: F # 34
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- symbol: F # 35
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- symbol: F # 57
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- symbol: F # 58
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- symbol: F # 59
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- symbol: F # 60
coordinates: [ 0.0303280300000000, 0.5546037900000000, 0.3475556900000000 ]
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- symbol: F # 61
coordinates: [ 0.1524443100000000, 0.0303280300000000, 0.4453962100000000 ]
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- symbol: F # 62
coordinates: [ 0.5303280300000000, 0.9453962100000000, 0.6524443100000000 ]
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- symbol: F # 63
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- symbol: F # 64
coordinates: [ 0.4696719700000000, 0.5546037900000000, 0.6524443100000000 ]
mass: 18.998403
- symbol: F # 65
coordinates: [ 0.6524443100000000, 0.4696719700000000, 0.5546037900000000 ]
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- symbol: F # 66
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- symbol: F # 67
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- symbol: F # 68
coordinates: [ 0.5975556900000000, 0.3046037900000000, 0.7196719700000000 ]
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- symbol: F # 69
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coordinates: [ 0.8046037900000000, 0.2803280300000000, 0.5975556900000000 ]
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coordinates: [ 0.9453962100000000, 0.1524443100000000, 0.4696719700000000 ]
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- symbol: F # 83
coordinates: [ 0.5303280300000000, 0.5546037900000000, 0.1524443100000000 ]
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- symbol: F # 84
coordinates: [ 0.9696719700000000, 0.4453962100000000, 0.6524443100000000 ]
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- symbol: F # 85
coordinates: [ 0.8475556900000000, 0.9696719700000000, 0.5546037900000000 ]
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- symbol: F # 86
coordinates: [ 0.4696719700000000, 0.0546037900000000, 0.3475556900000000 ]
mass: 18.998403
- symbol: F # 87
coordinates: [ 0.6524443100000000, 0.0303280300000000, 0.0546037900000000 ]
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- symbol: F # 88
coordinates: [ 0.5303280300000000, 0.4453962100000000, 0.3475556900000000 ]
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- symbol: F # 89
coordinates: [ 0.3475556900000000, 0.5303280300000000, 0.4453962100000000 ]
mass: 18.998403
- symbol: F # 90
coordinates: [ 0.7196719700000000, 0.0975556900000000, 0.6953962100000000 ]
mass: 18.998403
- symbol: F # 91
coordinates: [ 0.7803280300000000, 0.0975556900000000, 0.3046037900000000 ]
mass: 18.998403
- symbol: F # 92
coordinates: [ 0.4024443100000000, 0.6953962100000000, 0.2803280300000000 ]
mass: 18.998403
- symbol: F # 93
coordinates: [ 0.0975556900000000, 0.3046037900000000, 0.7803280300000000 ]
mass: 18.998403
- symbol: F # 94
coordinates: [ 0.6953962100000000, 0.7196719700000000, 0.0975556900000000 ]
mass: 18.998403
- symbol: F # 95
coordinates: [ 0.6953962100000000, 0.2803280300000000, 0.4024443100000000 ]
mass: 18.998403
- symbol: F # 96
coordinates: [ 0.4453962100000000, 0.3475556900000000, 0.5303280300000000 ]
mass: 18.998403
- symbol: F # 97
coordinates: [ 0.7196719700000000, 0.5975556900000000, 0.3046037900000000 ]
mass: 18.998403
- symbol: F # 98
coordinates: [ 0.0975556900000000, 0.1953962100000000, 0.2803280300000000 ]
mass: 18.998403
- symbol: F # 99
coordinates: [ 0.1953962100000000, 0.2803280300000000, 0.0975556900000000 ]
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- symbol: F # 100
coordinates: [ 0.2803280300000000, 0.0975556900000000, 0.1953962100000000 ]
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- symbol: F # 101
coordinates: [ 0.9453962100000000, 0.6524443100000000, 0.5303280300000000 ]
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- symbol: F # 102
coordinates: [ 0.9024443100000000, 0.3046037900000000, 0.2803280300000000 ]
mass: 18.998403
- symbol: F # 103
coordinates: [ 0.9453962100000000, 0.3475556900000000, 0.9696719700000000 ]
mass: 18.998403
- symbol: F # 104
coordinates: [ 0.6953962100000000, 0.2196719700000000, 0.9024443100000000 ]
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mass: 18.998403
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coordinates: [ 0.8475556900000000, 0.5303280300000000, 0.0546037900000000 ]
mass: 18.998403
- symbol: F # 107
coordinates: [ 0.9696719700000000, 0.9453962100000000, 0.3475556900000000 ]
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- symbol: F # 120
coordinates: [ 0.0546037900000000, 0.1524443100000000, 0.9696719700000000 ]
mass: 18.998403
- symbol: Na # 121
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- symbol: Na # 122
coordinates: [ 0.8750000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 123
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- symbol: Na # 127
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- symbol: Na # 128
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- symbol: Na # 129
coordinates: [ 0.3750000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 130
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mass: 22.989769
- symbol: Na # 131
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.6250000000000000 ]
mass: 22.989769
- symbol: Na # 132
coordinates: [ 0.7500000000000000, 0.6250000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 133
coordinates: [ 0.7500000000000000, 0.1250000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 134
coordinates: [ 0.3750000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 135
coordinates: [ 0.6250000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 136
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.1250000000000000 ]
mass: 22.989769
- symbol: Na # 137
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.3750000000000000 ]
mass: 22.989769
- symbol: Na # 138
coordinates: [ 0.2500000000000000, 0.3750000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 139
coordinates: [ 0.7500000000000000, 0.3750000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 140
coordinates: [ 0.1250000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 141
coordinates: [ 0.8750000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 142
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.3750000000000000 ]
mass: 22.989769
- symbol: Na # 143
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.1250000000000000 ]
mass: 22.989769
- symbol: Na # 144
coordinates: [ 0.2500000000000000, 0.1250000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: In # 145
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 114.818000
- symbol: In # 146
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: In # 147
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: In # 148
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mass: 114.818000
- symbol: In # 149
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 114.818000
- symbol: In # 150
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 114.818000
- symbol: In # 151
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 114.818000
- symbol: In # 152
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
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- symbol: In # 153
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- symbol: In # 158
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
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- symbol: In # 159
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- symbol: In # 160
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mass: 114.818000
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.