mp-13199-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.8917597300000004, 0.0000000000000000, -0.0244200100000000 ] # a
- [ 0.0000000000000000, 8.8711123500000006, 0.0000000000000000 ] # b
- [ -0.5292471600000000, 0.0000000000000000, 10.3533827100000000 ] # c
points:
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- symbol: O # 2
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- symbol: O # 3
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- symbol: O # 4
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- symbol: O # 5
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- symbol: O # 6
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- symbol: O # 7
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- symbol: O # 8
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- symbol: O # 9
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- symbol: O # 10
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- symbol: O # 11
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- symbol: O # 12
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- symbol: O # 13
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- symbol: O # 14
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- symbol: O # 15
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- symbol: O # 16
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- symbol: O # 17
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- symbol: O # 18
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- symbol: O # 19
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- symbol: O # 20
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- symbol: O # 21
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- symbol: O # 22
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- symbol: O # 23
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- symbol: O # 24
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- symbol: O # 25
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- symbol: O # 26
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- symbol: O # 27
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- symbol: O # 28
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- symbol: O # 29
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- symbol: O # 30
coordinates: [ 0.5734544400000000, 0.6649564500000000, 0.4389429500000000 ]
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- symbol: O # 31
coordinates: [ 0.5734544400000000, 0.3350435500000000, 0.9389429500000001 ]
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- symbol: O # 32
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- symbol: O # 33
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- symbol: O # 34
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- symbol: O # 35
coordinates: [ 0.5997134100000000, 0.1574670100000000, 0.7035484300000000 ]
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- symbol: O # 36
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- symbol: O # 37
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- symbol: O # 38
coordinates: [ 0.9286784800000000, 0.1619434700000000, 0.5719720400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9286784800000000, 0.8380565300000000, 0.0719720400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0713215200000000, 0.8380565300000000, 0.4280279600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.0732946800000000, 0.4980390800000000, 0.9298386199999999 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9267053200000001, 0.4980390800000000, 0.5701613800000001 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9267053200000001, 0.5019609200000000, 0.0701613800000000 ]
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- symbol: O # 44
coordinates: [ 0.0732946800000000, 0.5019609200000000, 0.4298386200000000 ]
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- symbol: O # 45
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- symbol: O # 46
coordinates: [ 0.8910759600000000, 0.3415562900000000, 0.8001936200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8910759600000000, 0.6584437100000000, 0.3001936200000000 ]
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- symbol: O # 48
coordinates: [ 0.1089240400000000, 0.6584437100000000, 0.1998063800000000 ]
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- symbol: O # 49
coordinates: [ 0.2251103100000000, 0.3443772900000000, 0.9032360600000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.7748896900000000, 0.3443772900000000, 0.5967639400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.9002865900000000, 0.6574670100000000, 0.7964515700000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.7748896900000000, 0.6556227100000001, 0.0967639400000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.7423368400000000, 0.5205431000000000, 0.8221985800000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.2576631600000000, 0.5205431000000000, 0.6778014200000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.2576631600000000, 0.4794569000000000, 0.1778014200000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7423368400000000, 0.4794569000000000, 0.3221985800000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.7610791000000000, 0.6512565900000000, 0.6025853100000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.2389209000000000, 0.6512565900000000, 0.8974146900000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.2389209000000000, 0.3487434100000000, 0.3974146900000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.7610791000000000, 0.3487434100000000, 0.1025853100000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.4285404800000000, 0.5225120800000000, 0.3409628500000000 ]
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- symbol: O # 62
coordinates: [ 0.5714595200000000, 0.5225120800000000, 0.1590371500000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.5714595200000000, 0.4774879200000000, 0.6590371500000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.4285404800000000, 0.4774879200000000, 0.8409628500000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.9265455600000000, 0.1649564500000000, 0.0610570500000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.0734544400000000, 0.1649564500000000, 0.4389429500000000 ]
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- symbol: O # 67
coordinates: [ 0.0734544400000000, 0.8350435500000000, 0.9389429500000001 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.9265455600000000, 0.8350435500000000, 0.5610570499999999 ]
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- symbol: O # 69
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- symbol: O # 71
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- symbol: O # 72
coordinates: [ 0.2251103100000000, 0.6556227100000001, 0.4032360600000000 ]
mass: 15.999400
- symbol: Zn # 73
coordinates: [ 0.5000000000000000, 0.3005066500000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 74
coordinates: [ 0.5000000000000000, 0.6994933500000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 75
coordinates: [ 0.4745706500000000, 0.8486625000000000, 0.9490222000000000 ]
mass: 65.409000
- symbol: Zn # 76
coordinates: [ 0.5254293500000000, 0.8486625000000000, 0.5509778000000000 ]
mass: 65.409000
- symbol: Zn # 77
coordinates: [ 0.5254293500000000, 0.1513375000000000, 0.0509778000000000 ]
mass: 65.409000
- symbol: Zn # 78
coordinates: [ 0.4745706500000000, 0.1513375000000000, 0.4490222000000000 ]
mass: 65.409000
- symbol: Zn # 79
coordinates: [ 0.6373857200000000, 0.6384127600000000, 0.7568695300000000 ]
mass: 65.409000
- symbol: Zn # 80
coordinates: [ 0.3626142800000000, 0.6384127600000000, 0.7431304700000000 ]
mass: 65.409000
- symbol: Zn # 81
coordinates: [ 0.3626142800000000, 0.3615872400000000, 0.2431304700000000 ]
mass: 65.409000
- symbol: Zn # 82
coordinates: [ 0.6373857200000000, 0.3615872400000000, 0.2568695300000000 ]
mass: 65.409000
- symbol: Zn # 83
coordinates: [ 0.7963015000000000, 0.8607976000000001, 0.5740178400000000 ]
mass: 65.409000
- symbol: Zn # 84
coordinates: [ 0.2036985000000000, 0.8607976000000001, 0.9259821600000000 ]
mass: 65.409000
- symbol: Zn # 85
coordinates: [ 0.2036985000000000, 0.1392024000000000, 0.4259821600000000 ]
mass: 65.409000
- symbol: Zn # 86
coordinates: [ 0.7963015000000000, 0.1392024000000000, 0.0740178400000000 ]
mass: 65.409000
- symbol: Zn # 87
coordinates: [ 0.3378446300000000, 0.2333589800000000, 0.9425076900000000 ]
mass: 65.409000
- symbol: Zn # 88
coordinates: [ 0.6621553700000000, 0.2333589800000000, 0.5574923100000000 ]
mass: 65.409000
- symbol: Zn # 89
coordinates: [ 0.6621553700000000, 0.7666410200000000, 0.0574923100000000 ]
mass: 65.409000
- symbol: Zn # 90
coordinates: [ 0.3378446300000000, 0.7666410200000000, 0.4425076900000000 ]
mass: 65.409000
- symbol: Zn # 91
coordinates: [ 0.0000000000000000, 0.8005066500000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 92
coordinates: [ 0.0000000000000000, 0.1994933500000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 93
coordinates: [ 0.9745706500000000, 0.3486625000000000, 0.9490222000000000 ]
mass: 65.409000
- symbol: Zn # 94
coordinates: [ 0.0254293500000000, 0.3486625000000000, 0.5509778000000000 ]
mass: 65.409000
- symbol: Zn # 95
coordinates: [ 0.0254293500000000, 0.6513375000000000, 0.0509778000000000 ]
mass: 65.409000
- symbol: Zn # 96
coordinates: [ 0.9745706500000000, 0.6513375000000000, 0.4490222000000000 ]
mass: 65.409000
- symbol: Zn # 97
coordinates: [ 0.1373857200000000, 0.1384127600000000, 0.7568695300000000 ]
mass: 65.409000
- symbol: Zn # 98
coordinates: [ 0.8626142800000000, 0.1384127600000000, 0.7431304700000000 ]
mass: 65.409000
- symbol: Zn # 99
coordinates: [ 0.8626142800000000, 0.8615872400000000, 0.2431304700000000 ]
mass: 65.409000
- symbol: Zn # 100
coordinates: [ 0.1373857200000000, 0.8615872400000000, 0.2568695300000000 ]
mass: 65.409000
- symbol: Zn # 101
coordinates: [ 0.2963015000000000, 0.3607976000000000, 0.5740178400000000 ]
mass: 65.409000
- symbol: Zn # 102
coordinates: [ 0.7036985000000000, 0.3607976000000000, 0.9259821600000000 ]
mass: 65.409000
- symbol: Zn # 103
coordinates: [ 0.7036985000000000, 0.6392023999999999, 0.4259821600000000 ]
mass: 65.409000
- symbol: Zn # 104
coordinates: [ 0.2963015000000000, 0.6392023999999999, 0.0740178400000000 ]
mass: 65.409000
- symbol: Zn # 105
coordinates: [ 0.8378446300000000, 0.7333589800000000, 0.9425076900000000 ]
mass: 65.409000
- symbol: Zn # 106
coordinates: [ 0.1621553700000000, 0.7333589800000000, 0.5574923100000000 ]
mass: 65.409000
- symbol: Zn # 107
coordinates: [ 0.1621553700000000, 0.2666410200000000, 0.0574923100000000 ]
mass: 65.409000
- symbol: Zn # 108
coordinates: [ 0.8378446300000000, 0.2666410200000000, 0.4425076900000000 ]
mass: 65.409000
- symbol: Te # 109
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 110
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 111
coordinates: [ 0.3359219900000000, 0.0020750700000000, 0.6961010600000000 ]
mass: 127.600000
- symbol: Te # 112
coordinates: [ 0.6640780100000000, 0.0020750700000000, 0.8038989400000000 ]
mass: 127.600000
- symbol: Te # 113
coordinates: [ 0.6640780100000000, 0.9979249300000000, 0.3038989400000000 ]
mass: 127.600000
- symbol: Te # 114
coordinates: [ 0.3359219900000000, 0.9979249300000000, 0.1961010600000000 ]
mass: 127.600000
- symbol: Te # 115
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 116
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 117
coordinates: [ 0.8359219900000000, 0.5020750700000000, 0.6961010600000000 ]
mass: 127.600000
- symbol: Te # 118
coordinates: [ 0.1640780100000000, 0.5020750700000000, 0.8038989400000000 ]
mass: 127.600000
- symbol: Te # 119
coordinates: [ 0.1640780100000000, 0.4979249300000000, 0.3038989400000000 ]
mass: 127.600000
- symbol: Te # 120
coordinates: [ 0.8359219900000000, 0.4979249300000000, 0.1961010600000000 ]
mass: 127.600000
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
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.