mp-23609-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ -4.2706690800000002, 7.3970158300000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 20.9968495500000003 ] # c
points:
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- symbol: B # 4
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- symbol: B # 5
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- symbol: B # 6
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- symbol: B # 7
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- symbol: B # 8
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- symbol: B # 9
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- symbol: B # 12
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- symbol: B # 13
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- symbol: B # 14
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- symbol: B # 15
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- symbol: B # 25
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- symbol: B # 26
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- symbol: B # 27
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- symbol: B # 28
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- symbol: B # 29
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- symbol: B # 30
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- symbol: B # 35
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- symbol: B # 36
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- symbol: B # 37
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- symbol: B # 38
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- symbol: B # 39
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- symbol: B # 40
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- symbol: B # 41
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mass: 10.811000
- symbol: B # 42
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mass: 10.811000
- symbol: O # 43
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- symbol: O # 44
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- symbol: O # 45
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- symbol: O # 46
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- symbol: O # 47
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- symbol: O # 48
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- symbol: O # 49
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- symbol: O # 51
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- symbol: O # 52
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- symbol: O # 53
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- symbol: O # 54
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- symbol: O # 55
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- symbol: O # 59
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- symbol: O # 60
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- symbol: O # 62
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- symbol: O # 63
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- symbol: O # 64
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mass: 15.999400
- symbol: O # 65
coordinates: [ 0.8021343500000000, 0.7790042800000000, 0.0881430700000000 ]
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- symbol: O # 66
coordinates: [ 0.9768699300000000, 0.1978656500000000, 0.0881430700000000 ]
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- symbol: O # 67
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- symbol: O # 77
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coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5107212200000000 ]
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- symbol: O # 80
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- symbol: O # 81
coordinates: [ 0.1719619800000000, 0.6656919100000001, 0.5616128600000000 ]
mass: 15.999400
- symbol: O # 82
coordinates: [ 0.8386286500000000, 0.8396034000000000, 0.3949461900000000 ]
mass: 15.999400
- symbol: O # 83
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- symbol: O # 84
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- symbol: O # 85
coordinates: [ 0.3751657700000000, 0.3048962100000000, 0.3694155700000000 ]
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- symbol: O # 86
coordinates: [ 0.9297304300000000, 0.6248342300000000, 0.3694155700000000 ]
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coordinates: [ 0.6951037900000000, 0.0702695700000000, 0.3694155700000000 ]
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- symbol: O # 88
coordinates: [ 0.0284371300000000, 0.2915008900000000, 0.5360822400000000 ]
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- symbol: O # 89
coordinates: [ 0.2630637700000000, 0.9715628700000000, 0.5360822400000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.7084991100000000, 0.7369362300000000, 0.5360822400000000 ]
mass: 15.999400
- symbol: O # 91
coordinates: [ 0.4688010200000000, 0.1123376100000000, 0.4214764100000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.6435365900000000, 0.5311989800000000, 0.4214764100000000 ]
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- symbol: O # 93
coordinates: [ 0.8876623900000000, 0.3564634100000000, 0.4214764100000000 ]
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- symbol: O # 94
coordinates: [ 0.2209957200000000, 0.1978656500000000, 0.5881430700000000 ]
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- symbol: O # 95
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coordinates: [ 0.1354676900000000, 0.4456709500000000, 0.7548097400000000 ]
mass: 15.999400
- symbol: O # 118
coordinates: [ 0.3102032600000000, 0.8645323100000000, 0.7548097400000000 ]
mass: 15.999400
- symbol: O # 119
coordinates: [ 0.5543290500000000, 0.6897967400000000, 0.7548097400000000 ]
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coordinates: [ 0.8876623900000000, 0.5311989800000000, 0.9214764100000000 ]
mass: 15.999400
- symbol: Cl # 121
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mass: 35.453000
- symbol: Cl # 122
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0640262200000000 ]
mass: 35.453000
- symbol: Cl # 123
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5640262200000000 ]
mass: 35.453000
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coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3973595600000000 ]
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mass: 35.453000
- symbol: Cl # 126
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7306928900000000 ]
mass: 35.453000
- symbol: Zn # 127
coordinates: [ 0.8555776500000000, 0.7099100699999999, 0.1739143600000000 ]
mass: 65.409000
- symbol: Zn # 128
coordinates: [ 0.2900899300000000, 0.1456675800000000, 0.1739143600000000 ]
mass: 65.409000
- symbol: Zn # 129
coordinates: [ 0.8543324200000000, 0.1444223500000000, 0.1739143600000000 ]
mass: 65.409000
- symbol: Zn # 130
coordinates: [ 0.5209990900000000, 0.0432434100000000, 0.0072477000000000 ]
mass: 65.409000
- symbol: Zn # 131
coordinates: [ 0.9567565900000000, 0.4777556800000000, 0.0072477000000000 ]
mass: 65.409000
- symbol: Zn # 132
coordinates: [ 0.5222443200000000, 0.4790009100000000, 0.0072477000000000 ]
mass: 65.409000
- symbol: Zn # 133
coordinates: [ 0.5222443200000000, 0.0432434100000000, 0.5072477000000000 ]
mass: 65.409000
- symbol: Zn # 134
coordinates: [ 0.9567565900000000, 0.4790009100000000, 0.5072477000000000 ]
mass: 65.409000
- symbol: Zn # 135
coordinates: [ 0.5209990900000000, 0.4777556800000000, 0.5072477000000000 ]
mass: 65.409000
- symbol: Zn # 136
coordinates: [ 0.1876657600000000, 0.3765767400000000, 0.3405810300000000 ]
mass: 65.409000
- symbol: Zn # 137
coordinates: [ 0.6234232600000000, 0.8110890200000000, 0.3405810300000000 ]
mass: 65.409000
- symbol: Zn # 138
coordinates: [ 0.1889109800000000, 0.8123342400000000, 0.3405810300000000 ]
mass: 65.409000
- symbol: Zn # 139
coordinates: [ 0.1889109800000000, 0.3765767400000000, 0.8405810300000000 ]
mass: 65.409000
- symbol: Zn # 140
coordinates: [ 0.6234232600000000, 0.8123342400000000, 0.8405810300000000 ]
mass: 65.409000
- symbol: Zn # 141
coordinates: [ 0.1876657600000000, 0.8110890200000000, 0.8405810300000000 ]
mass: 65.409000
- symbol: Zn # 142
coordinates: [ 0.8543324200000000, 0.7099100699999999, 0.6739143600000000 ]
mass: 65.409000
- symbol: Zn # 143
coordinates: [ 0.2900899300000000, 0.1444223500000000, 0.6739143600000000 ]
mass: 65.409000
- symbol: Zn # 144
coordinates: [ 0.8555776500000000, 0.1456675800000000, 0.6739143600000000 ]
mass: 65.409000
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
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.