mp-21766-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.4942707300000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 22.3881277800000014, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 22.8044542099999994 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.6076492700000000, 0.0375378400000000, 0.8737837600000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.6076492700000000, 0.4624621600000000, 0.6262162400000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.8923507300000000, 0.0375378400000000, 0.6262162400000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.8923507300000000, 0.4624621600000000, 0.8737837600000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.1423507300000000, 0.7124621600000000, 0.3762162400000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.1423507300000000, 0.2875378400000000, 0.6237837600000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.8576492700000000, 0.7124621600000000, 0.6237837600000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.8576492700000000, 0.2875378400000000, 0.3762162400000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.8834376400000000, 0.4667440800000000, 0.3761486900000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.8834376400000000, 0.5332559200000000, 0.6238513100000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.1165623600000000, 0.4667440800000000, 0.6238513100000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.1165623600000000, 0.5332559200000000, 0.3761486900000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.8665623600000000, 0.2832559200000000, 0.8738513100000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.8665623600000000, 0.2167440800000000, 0.6261486900000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.6334376400000000, 0.2832559200000000, 0.6261486900000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.6334376400000000, 0.2167440800000000, 0.8738513100000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.6238800700000000, 0.1250880500000000, 0.7125781900000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.6238800700000000, 0.3749119500000000, 0.7874218100000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.8761199300000000, 0.1250880500000000, 0.7874218100000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.8761199300000000, 0.3749119500000000, 0.7125781900000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.1261199300000000, 0.6249119500000000, 0.5374218100000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.1261199300000000, 0.3750880500000000, 0.4625781900000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.8738800700000000, 0.6249119500000000, 0.4625781900000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.8738800700000000, 0.3750880500000000, 0.5374218100000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.1236375100000000, 0.1253385400000000, 0.5379820500000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.6236375100000000, 0.3746614600000000, 0.4620179500000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.8763624900000000, 0.1253385400000000, 0.4620179500000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.3763624900000000, 0.3746614600000000, 0.5379820500000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.6263624900000000, 0.6246614600000000, 0.7120179500000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.1263624900000000, 0.3753385400000000, 0.7879820500000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.8736375100000000, 0.6246614600000000, 0.7879820500000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.3736375100000000, 0.3753385400000000, 0.7120179500000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.6076492700000000, 0.5375378400000000, 0.3737837600000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.6076492700000000, 0.9624621600000000, 0.1262162400000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.8923507300000000, 0.5375378400000000, 0.1262162400000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.8923507300000000, 0.9624621600000000, 0.3737837600000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.1423507300000000, 0.2124621600000000, 0.8762162400000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.1423507300000000, 0.7875378400000000, 0.1237837600000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.8576492700000000, 0.2124621600000000, 0.1237837600000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.8576492700000000, 0.7875378400000000, 0.8762162400000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.8834376400000000, 0.9667440800000000, 0.8761486900000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.8834376400000000, 0.0332559200000000, 0.1238513100000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.1165623600000000, 0.9667440800000000, 0.1238513100000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.1165623600000000, 0.0332559200000000, 0.8761486900000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.8665623600000000, 0.7832559200000000, 0.3738513100000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.8665623600000000, 0.7167440800000000, 0.1261486900000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.6334376400000000, 0.7832559200000000, 0.1261486900000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.6334376400000000, 0.7167440800000000, 0.3738513100000000 ]
mass: 78.960000
- symbol: Se # 49
coordinates: [ 0.6238800700000000, 0.6250880500000000, 0.2125781900000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.6238800700000000, 0.8749119500000000, 0.2874218100000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.8761199300000000, 0.6250880500000000, 0.2874218100000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.8761199300000000, 0.8749119500000000, 0.2125781900000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.1261199300000000, 0.1249119500000000, 0.0374218100000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.1261199300000000, 0.8750880500000000, 0.9625781900000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.8738800700000000, 0.1249119500000000, 0.9625781900000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.8738800700000000, 0.8750880500000000, 0.0374218100000000 ]
mass: 78.960000
- symbol: Se # 57
coordinates: [ 0.1236375100000000, 0.6253385400000000, 0.0379820500000000 ]
mass: 78.960000
- symbol: Se # 58
coordinates: [ 0.6236375100000000, 0.8746614600000000, 0.9620179500000000 ]
mass: 78.960000
- symbol: Se # 59
coordinates: [ 0.8763624900000000, 0.6253385400000000, 0.9620179500000000 ]
mass: 78.960000
- symbol: Se # 60
coordinates: [ 0.3763624900000000, 0.8746614600000000, 0.0379820500000000 ]
mass: 78.960000
- symbol: Se # 61
coordinates: [ 0.6263624900000000, 0.1246614600000000, 0.2120179500000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.1263624900000000, 0.8753385400000000, 0.2879820500000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.8736375100000000, 0.1246614600000000, 0.2879820500000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.3736375100000000, 0.8753385400000000, 0.2120179500000000 ]
mass: 78.960000
- symbol: Se # 65
coordinates: [ 0.1076492700000000, 0.0375378400000000, 0.3737837600000000 ]
mass: 78.960000
- symbol: Se # 66
coordinates: [ 0.1076492700000000, 0.4624621600000000, 0.1262162400000000 ]
mass: 78.960000
- symbol: Se # 67
coordinates: [ 0.3923507300000000, 0.0375378400000000, 0.1262162400000000 ]
mass: 78.960000
- symbol: Se # 68
coordinates: [ 0.3923507300000000, 0.4624621600000000, 0.3737837600000000 ]
mass: 78.960000
- symbol: Se # 69
coordinates: [ 0.6423507300000000, 0.7124621600000000, 0.8762162400000000 ]
mass: 78.960000
- symbol: Se # 70
coordinates: [ 0.6423507300000000, 0.2875378400000000, 0.1237837600000000 ]
mass: 78.960000
- symbol: Se # 71
coordinates: [ 0.3576492700000000, 0.7124621600000000, 0.1237837600000000 ]
mass: 78.960000
- symbol: Se # 72
coordinates: [ 0.3576492700000000, 0.2875378400000000, 0.8762162400000000 ]
mass: 78.960000
- symbol: Se # 73
coordinates: [ 0.3834376400000000, 0.4667440800000000, 0.8761486900000000 ]
mass: 78.960000
- symbol: Se # 74
coordinates: [ 0.3834376400000000, 0.5332559200000000, 0.1238513100000000 ]
mass: 78.960000
- symbol: Se # 75
coordinates: [ 0.6165623600000000, 0.4667440800000000, 0.1238513100000000 ]
mass: 78.960000
- symbol: Se # 76
coordinates: [ 0.6165623600000000, 0.5332559200000000, 0.8761486900000000 ]
mass: 78.960000
- symbol: Se # 77
coordinates: [ 0.3665623600000000, 0.2832559200000000, 0.3738513100000000 ]
mass: 78.960000
- symbol: Se # 78
coordinates: [ 0.3665623600000000, 0.2167440800000000, 0.1261486900000000 ]
mass: 78.960000
- symbol: Se # 79
coordinates: [ 0.1334376400000000, 0.2832559200000000, 0.1261486900000000 ]
mass: 78.960000
- symbol: Se # 80
coordinates: [ 0.1334376400000000, 0.2167440800000000, 0.3738513100000000 ]
mass: 78.960000
- symbol: Se # 81
coordinates: [ 0.1238800700000000, 0.1250880500000000, 0.2125781900000000 ]
mass: 78.960000
- symbol: Se # 82
coordinates: [ 0.1238800700000000, 0.3749119500000000, 0.2874218100000000 ]
mass: 78.960000
- symbol: Se # 83
coordinates: [ 0.3761199300000000, 0.1250880500000000, 0.2874218100000000 ]
mass: 78.960000
- symbol: Se # 84
coordinates: [ 0.3761199300000000, 0.3749119500000000, 0.2125781900000000 ]
mass: 78.960000
- symbol: Se # 85
coordinates: [ 0.6261199300000000, 0.6249119500000000, 0.0374218100000000 ]
mass: 78.960000
- symbol: Se # 86
coordinates: [ 0.6261199300000000, 0.3750880500000000, 0.9625781900000000 ]
mass: 78.960000
- symbol: Se # 87
coordinates: [ 0.3738800700000000, 0.6249119500000000, 0.9625781900000000 ]
mass: 78.960000
- symbol: Se # 88
coordinates: [ 0.3738800700000000, 0.3750880500000000, 0.0374218100000000 ]
mass: 78.960000
- symbol: Se # 89
coordinates: [ 0.6236375100000000, 0.1253385400000000, 0.0379820500000000 ]
mass: 78.960000
- symbol: Se # 90
coordinates: [ 0.1236375100000000, 0.3746614600000000, 0.9620179500000000 ]
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- symbol: Se # 91
coordinates: [ 0.3763624900000000, 0.1253385400000000, 0.9620179500000000 ]
mass: 78.960000
- symbol: Se # 92
coordinates: [ 0.8763624900000000, 0.3746614600000000, 0.0379820500000000 ]
mass: 78.960000
- symbol: Se # 93
coordinates: [ 0.1263624900000000, 0.6246614600000000, 0.2120179500000000 ]
mass: 78.960000
- symbol: Se # 94
coordinates: [ 0.6263624900000000, 0.3753385400000000, 0.2879820500000000 ]
mass: 78.960000
- symbol: Se # 95
coordinates: [ 0.3736375100000000, 0.6246614600000000, 0.2879820500000000 ]
mass: 78.960000
- symbol: Se # 96
coordinates: [ 0.8736375100000000, 0.3753385400000000, 0.2120179500000000 ]
mass: 78.960000
- symbol: Se # 97
coordinates: [ 0.1076492700000000, 0.5375378400000000, 0.8737837600000000 ]
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- symbol: Se # 98
coordinates: [ 0.1076492700000000, 0.9624621600000000, 0.6262162400000000 ]
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- symbol: Se # 99
coordinates: [ 0.3923507300000000, 0.5375378400000000, 0.6262162400000000 ]
mass: 78.960000
- symbol: Se # 100
coordinates: [ 0.3923507300000000, 0.9624621600000000, 0.8737837600000000 ]
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- symbol: Se # 101
coordinates: [ 0.6423507300000000, 0.2124621600000000, 0.3762162400000000 ]
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- symbol: Se # 102
coordinates: [ 0.6423507300000000, 0.7875378400000000, 0.6237837600000000 ]
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- symbol: Se # 103
coordinates: [ 0.3576492700000000, 0.2124621600000000, 0.6237837600000000 ]
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- symbol: Se # 104
coordinates: [ 0.3576492700000000, 0.7875378400000000, 0.3762162400000000 ]
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- symbol: Se # 105
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- symbol: Se # 106
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- symbol: Se # 107
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- symbol: Se # 108
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- symbol: Se # 109
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- symbol: Se # 110
coordinates: [ 0.3665623600000000, 0.7167440800000000, 0.6261486900000000 ]
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- symbol: Se # 111
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- symbol: Se # 112
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- symbol: Se # 113
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- symbol: Se # 114
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- symbol: Se # 115
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- symbol: Se # 116
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- symbol: Se # 117
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- symbol: Se # 118
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- symbol: Se # 119
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- symbol: Se # 120
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- symbol: Se # 121
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- symbol: Se # 122
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- symbol: Se # 123
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- symbol: Se # 124
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- symbol: Se # 125
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- symbol: Se # 126
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- symbol: Se # 127
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- symbol: In # 129
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mass: 114.818000
- symbol: In # 184
coordinates: [ 0.4606090500000000, 0.1801879600000000, 0.3752449000000000 ]
mass: 114.818000
- symbol: In # 185
coordinates: [ 0.4996919100000000, 0.8642056400000000, 0.8744112100000000 ]
mass: 114.818000
- symbol: In # 186
coordinates: [ 0.4996919100000000, 0.6357943600000000, 0.6255887900000000 ]
mass: 114.818000
- symbol: In # 187
coordinates: [ 0.0003080900000000, 0.8642056400000000, 0.6255887900000000 ]
mass: 114.818000
- symbol: In # 188
coordinates: [ 0.0003080900000000, 0.6357943600000000, 0.8744112100000000 ]
mass: 114.818000
- symbol: In # 189
coordinates: [ 0.2503080900000000, 0.8857943600000000, 0.3755887900000000 ]
mass: 114.818000
- symbol: In # 190
coordinates: [ 0.2503080900000000, 0.1142056400000000, 0.6244112100000000 ]
mass: 114.818000
- symbol: In # 191
coordinates: [ 0.7496919100000000, 0.8857943600000000, 0.6244112100000000 ]
mass: 114.818000
- symbol: In # 192
coordinates: [ 0.7496919100000000, 0.1142056400000000, 0.3755887900000000 ]
mass: 114.818000
- symbol: Ba # 193
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.4978984100000000 ]
mass: 137.327000
- symbol: Ba # 194
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5021015900000000 ]
mass: 137.327000
- symbol: Ba # 195
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7521015900000000 ]
mass: 137.327000
- symbol: Ba # 196
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7478984100000000 ]
mass: 137.327000
- symbol: Ba # 197
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 198
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 199
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 200
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 201
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.9978984100000000 ]
mass: 137.327000
- symbol: Ba # 202
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0021015900000000 ]
mass: 137.327000
- symbol: Ba # 203
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2521015900000000 ]
mass: 137.327000
- symbol: Ba # 204
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2478984100000000 ]
mass: 137.327000
- symbol: Ba # 205
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 206
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 207
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 208
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 209
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.9978984100000000 ]
mass: 137.327000
- symbol: Ba # 210
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0021015900000000 ]
mass: 137.327000
- symbol: Ba # 211
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2521015900000000 ]
mass: 137.327000
- symbol: Ba # 212
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2478984100000000 ]
mass: 137.327000
- symbol: Ba # 213
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 214
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 215
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 216
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 217
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.4978984100000000 ]
mass: 137.327000
- symbol: Ba # 218
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5021015900000000 ]
mass: 137.327000
- symbol: Ba # 219
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7521015900000000 ]
mass: 137.327000
- symbol: Ba # 220
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7478984100000000 ]
mass: 137.327000
- symbol: Ba # 221
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 222
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 223
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 224
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 137.327000
poscar_order:
- 1
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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.