R3c (161)¶

Date page updated: 2018-4-17
Space group type: R3c (161) / R 3 -2”c
Number of formula units (Z): 6
Phonon raw data: mp-23609-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23609/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [     8.5413381600000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.2706690800000002,     7.3970158300000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    20.9968495500000003 ] # c
points:
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  mass: 10.811000
- symbol: B  # 2
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- symbol: B  # 3
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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
  coordinates: [  0.8977175500000000,  0.1019672800000000,  0.0286102900000000 ]
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- symbol: B  # 8
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- symbol: B  # 9
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- symbol: B  # 10
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- symbol: B  # 11
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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  # 16
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- symbol: B  # 17
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- symbol: B  # 18
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- symbol: B  # 21
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- symbol: B  # 23
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- symbol: B  # 24
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- symbol: B  # 25
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- symbol: B  # 26
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- symbol: B  # 27
  coordinates: [  0.8349232100000000,  0.6709564800000000,  0.4170246500000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.8360332700000001,  0.1650767900000000,  0.4170246500000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.5646993900000000,  0.4356157800000000,  0.8619436200000000 ]
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- symbol: B  # 30
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- symbol: B  # 31
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- symbol: B  # 32
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- symbol: B  # 33
  coordinates: [  0.8709164000000000,  0.4353006100000000,  0.8619436200000000 ]
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- symbol: B  # 34
  coordinates: [  0.5375830600000000,  0.7689491200000000,  0.6952769500000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.2310508800000000,  0.7686339500000000,  0.6952769500000000 ]
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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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  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.3290435200000000,  0.1650767900000000,  0.9170246500000000 ]
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- symbol: B  # 40
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  coordinates: [  0.5015898700000000,  0.0042898200000000,  0.7503579800000000 ]
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- symbol: B  # 42
  coordinates: [  0.5026999400000000,  0.4984101300000000,  0.7503579800000000 ]
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- symbol: O  # 43
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- symbol: O  # 44
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- symbol: O  # 48
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- symbol: O  # 49
  coordinates: [  0.2559884500000000,  0.3593072400000000,  0.1454197800000000 ]
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- symbol: O  # 50
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- symbol: O  # 51
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- symbol: O  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1773878800000000 ]
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- symbol: O  # 53
  coordinates: [  0.8270632700000000,  0.4947046900000000,  0.2282795300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6676414200000000,  0.1729367300000000,  0.2282795300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5052953100000001,  0.3323585800000000,  0.2282795300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1719619800000000,  0.5062700700000000,  0.0616128600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3343080900000000,  0.8280380200000000,  0.0616128600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4937299300000000,  0.6656919100000001,  0.0616128600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7084991100000000,  0.9715628700000000,  0.0360822400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2630637700000000,  0.2915008900000000,  0.0360822400000000 ]
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- symbol: O  # 61
  coordinates: [  0.0284371300000000,  0.7369362300000000,  0.0360822400000000 ]
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- symbol: O  # 62
  coordinates: [  0.3617704600000000,  0.9581675600000000,  0.2027489100000000 ]
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  coordinates: [  0.5963971000000000,  0.6382295400000000,  0.2027489100000000 ]
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  coordinates: [  0.0418324400000000,  0.4036029000000000,  0.2027489100000000 ]
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  coordinates: [  0.1033187900000000,  0.3593072400000000,  0.6454197800000000 ]
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  coordinates: [  0.2559884500000000,  0.8966812100000000,  0.6454197800000000 ]
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- symbol: O  # 74
  coordinates: [  0.3073594300000000,  0.2300145400000000,  0.4787531200000000 ]
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- symbol: O  # 75
  coordinates: [  0.9226551200000001,  0.6926405700000000,  0.4787531200000000 ]
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- symbol: O  # 76
  coordinates: [  0.7699854600000000,  0.0773448800000000,  0.4787531200000000 ]
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  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3440545500000000 ]
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  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.3343080900000000,  0.5062700700000000,  0.5616128600000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.1719619800000000,  0.6656919100000001,  0.5616128600000000 ]
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  coordinates: [  0.8386286500000000,  0.8396034000000000,  0.3949461900000000 ]
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  coordinates: [  0.0009747600000000,  0.1613713500000000,  0.3949461900000000 ]
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  coordinates: [  0.1603966000000000,  0.9990252400000000,  0.3949461900000000 ]
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- symbol: O  # 85
  coordinates: [  0.3751657700000000,  0.3048962100000000,  0.3694155700000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.9297304300000000,  0.6248342300000000,  0.3694155700000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.6951037900000000,  0.0702695700000000,  0.3694155700000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.0284371300000000,  0.2915008900000000,  0.5360822400000000 ]
  mass: 15.999400
- 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 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.2209957200000000,  0.1978656500000000,  0.5881430700000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.6435365900000000,  0.1123376100000000,  0.9214764100000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.4688010200000000,  0.3564634100000000,  0.9214764100000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.3073594300000000,  0.0773448800000000,  0.9787531200000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.7699854600000000,  0.6926405700000000,  0.9787531200000000 ]
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- symbol: O  # 99
  coordinates: [  0.9226551200000001,  0.2300145400000000,  0.9787531200000000 ]
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- symbol: O  # 100
  coordinates: [  0.9740260900000000,  0.5633478800000000,  0.8120864500000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.5893217800000000,  0.0259739100000000,  0.8120864500000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.4366521200000000,  0.4106782200000000,  0.8120864500000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6773878800000001 ]
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- symbol: O  # 104
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8440545500000000 ]
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- symbol: O  # 105
  coordinates: [  0.1603966000000000,  0.1613713500000000,  0.8949461900000000 ]
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  coordinates: [  0.0009747600000000,  0.8396034000000000,  0.8949461900000000 ]
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  coordinates: [  0.8386286500000000,  0.9990252400000000,  0.8949461900000000 ]
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  coordinates: [  0.8270632700000000,  0.3323585800000000,  0.7282795300000000 ]
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  coordinates: [  0.0418324400000000,  0.6382295400000000,  0.7027489099999999 ]
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  coordinates: [  0.6951037900000000,  0.6248342300000000,  0.8694155700000000 ]
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  coordinates: [  0.9297304300000000,  0.3048962100000000,  0.8694155700000000 ]
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- symbol: O  # 116
  coordinates: [  0.3751657700000000,  0.0702695700000000,  0.8694155700000000 ]
  mass: 15.999400
- symbol: O  # 117
  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 ]
  mass: 15.999400
- symbol: O  # 120
  coordinates: [  0.8876623900000000,  0.5311989800000000,  0.9214764100000000 ]
  mass: 15.999400
- symbol: Cl # 121
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2306928900000000 ]
  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
- symbol: Cl # 124
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3973595600000000 ]
  mass: 35.453000
- symbol: Cl # 125
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8973595599999999 ]
  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
Citation¶

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.
License¶

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