c (15)¶

Date page updated: 2018-4-17
Space group type: C2/c (15) / -C 2yc
Number of formula units (Z): 12
Phonon raw data: mp-13199-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-13199/
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:
- [    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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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4286784800000000,  0.6619434700000000,  0.5719720400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4286784800000000,  0.3380565300000000,  0.0719720400000000 ]
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- symbol: O  # 4
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  mass: 15.999400
- symbol: O  # 5
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  mass: 15.999400
- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 8
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  mass: 15.999400
- symbol: O  # 9
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- symbol: O  # 10
  coordinates: [  0.3910759600000000,  0.8415562900000000,  0.8001936200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3910759600000000,  0.1584437100000000,  0.3001936200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6089240400000000,  0.1584437100000000,  0.1998063800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7251103100000000,  0.8443772899999999,  0.9032360600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2748896900000000,  0.8443772899999999,  0.5967639400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4002865900000000,  0.1574670100000000,  0.7964515700000000 ]
  mass: 15.999400
- symbol: O  # 16
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- symbol: O  # 17
  coordinates: [  0.2423368400000000,  0.0205431000000000,  0.8221985800000000 ]
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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
  coordinates: [  0.7389209000000000,  0.8487434100000000,  0.3974146900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2610791000000000,  0.8487434100000000,  0.1025853100000000 ]
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- symbol: O  # 25
  coordinates: [  0.9285404800000000,  0.0225120800000000,  0.3409628500000000 ]
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- symbol: O  # 26
  coordinates: [  0.0714595200000000,  0.0225120800000000,  0.1590371500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0714595200000000,  0.9774879200000000,  0.6590371500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9285404800000000,  0.9774879200000000,  0.8409628500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4265455600000000,  0.6649564500000000,  0.0610570500000000 ]
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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 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4265455600000000,  0.3350435500000000,  0.5610570499999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4002865900000000,  0.8425329900000000,  0.2964515700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5997134100000000,  0.8425329900000000,  0.2035484300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5997134100000000,  0.1574670100000000,  0.7035484300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7251103100000000,  0.1556227100000000,  0.4032360600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0713215200000000,  0.1619434700000000,  0.9280279600000000 ]
  mass: 15.999400
- 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 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0732946800000000,  0.5019609200000000,  0.4298386200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1089240400000000,  0.3415562900000000,  0.6998063800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8910759600000000,  0.3415562900000000,  0.8001936200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8910759600000000,  0.6584437100000000,  0.3001936200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1089240400000000,  0.6584437100000000,  0.1998063800000000 ]
  mass: 15.999400
- 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 ]
  mass: 15.999400
- 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 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0734544400000000,  0.8350435500000000,  0.9389429500000001 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9265455600000000,  0.8350435500000000,  0.5610570499999999 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.9002865900000000,  0.3425329900000000,  0.2964515700000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0997134100000000,  0.3425329900000000,  0.2035484300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0997134100000000,  0.6574670100000000,  0.7035484300000000 ]
  mass: 15.999400
- 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
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¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.