c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 16
Phonon raw data: mp-6095-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6095/
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:
- [     9.6592201499999994,     0.0000000100000000,    -0.0037792200000000 ] # a
- [     0.0000000200000000,    12.6884532599999993,    -0.0000000300000000 ] # b
- [    -3.7389651499999998,    -0.0000000300000000,    11.3421698800000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0267210200000000,  0.0825668400000000,  0.9487286000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2404932900000000,  0.7978286100000000,  0.5414240600000000 ]
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- symbol: O  # 3
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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
  coordinates: [  0.7622550600000000,  0.7979201700000000,  0.9588970999999999 ]
  mass: 15.999400
- symbol: O  # 7
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  mass: 15.999400
- symbol: O  # 8
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  mass: 15.999400
- symbol: O  # 9
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  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2683302600000000,  0.9472389700000000,  0.9523534700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2683302600000000,  0.5527610300000000,  0.4523534700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7316697400000000,  0.0527610300000000,  0.0476465300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2576144300000000,  0.4537025800000000,  0.9633490700000000 ]
  mass: 15.999400
- symbol: O  # 14
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  mass: 15.999400
- symbol: O  # 15
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- symbol: O  # 16
  coordinates: [  0.2576144300000000,  0.0462974300000000,  0.4633490700000000 ]
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- symbol: O  # 17
  coordinates: [  0.5155642900000000,  0.3370906000000000,  0.4310978700000000 ]
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- symbol: O  # 18
  coordinates: [  0.4844357100000000,  0.8370906000000000,  0.0689021200000000 ]
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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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  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5249511900000000,  0.8338618300000000,  0.4555463300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5249511700000000,  0.6661381500000000,  0.9555463400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4750488100000000,  0.1661381700000000,  0.5444536700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9811891000000000,  0.4126727700000000,  0.0600559200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0188109100000000,  0.9126727700000000,  0.4399440800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0188109000000000,  0.5873272300000000,  0.9399440800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9811890900000000,  0.0873272300000000,  0.5600559200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0267210200000000,  0.4174331600000000,  0.4487285900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9732789800000000,  0.9174331600000000,  0.0512714000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9732789800000000,  0.5825668400000000,  0.5512714100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7595067100000000,  0.2978286100000000,  0.9585759400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9801749700000000,  0.2742356000000000,  0.6187177400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0198250300000000,  0.7742356100000000,  0.8812822700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0198250300000000,  0.7257644000000000,  0.3812822600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9801749700000000,  0.2257643900000000,  0.1187177300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0149933300000000,  0.2698873400000000,  0.8811386400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9850066700000000,  0.7698873400000000,  0.6188613500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9850066700000000,  0.7301126600000000,  0.1188613600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0149933300000000,  0.2301126600000000,  0.3811386500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4781230200000000,  0.4735526200000000,  0.6168474300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5218769800000000,  0.9735526100000000,  0.8831525800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5218769800000000,  0.5264473800000000,  0.3831525700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4781230200000000,  0.0264473900000000,  0.1168474200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5132369600000000,  0.4821562400000000,  0.8790521700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4867630400000000,  0.9821562500000000,  0.6209478100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4867630400000000,  0.5178437600000000,  0.1209478300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5132369600000000,  0.0178437500000000,  0.3790521900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3223777100000000,  0.1109875900000000,  0.6737764800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6776222900000000,  0.6109876000000000,  0.8262235200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6776222900000000,  0.8890124100000000,  0.3262235200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3223777100000000,  0.3890124000000000,  0.1737764800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7022454700000000,  0.0953383300000000,  0.8352218700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2977545300000000,  0.5953383400000000,  0.6647781200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2977545300000000,  0.9046616700000000,  0.1647781300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7022454700000000,  0.4046616600000000,  0.3352218800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1857806900000000,  0.1437922700000000,  0.8285406800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8142193200000000,  0.6437922700000001,  0.6714593300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8060710100000000,  0.3492600900000000,  0.1701373100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1857806800000000,  0.3562077300000000,  0.3285406700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8060709900000000,  0.1507399100000000,  0.6701373100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1939289900000000,  0.6507399100000000,  0.8298626900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1939290100000000,  0.8492600900000000,  0.3298626900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8142193100000000,  0.8562077299999999,  0.1714593200000000 ]
  mass: 15.999400
- symbol: F  # 65
  coordinates: [  0.0845699100000000,  0.0489720500000000,  0.2459731300000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.9154300900000000,  0.5489720500000000,  0.2540268700000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.9154300900000000,  0.9510279500000000,  0.7540268700000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.0845699100000000,  0.4510279500000000,  0.7459731300000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.8298764300000000,  0.0852188800000000,  0.2832414900000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.1701235700000000,  0.5852188800000000,  0.2167585200000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.1701235700000000,  0.9147811200000000,  0.7167585100000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.8298764300000000,  0.4147811200000000,  0.7832414800000000 ]
  mass: 18.998403
- symbol: F  # 73
  coordinates: [  0.3290418900000000,  0.1608882900000000,  0.2783836400000000 ]
  mass: 18.998403
- symbol: F  # 74
  coordinates: [  0.6709581100000001,  0.6608882900000000,  0.2216163700000000 ]
  mass: 18.998403
- symbol: F  # 75
  coordinates: [  0.6709581100000001,  0.8391117100000000,  0.7216163600000000 ]
  mass: 18.998403
- symbol: F  # 76
  coordinates: [  0.3290418900000000,  0.3391117100000000,  0.7783836300000000 ]
  mass: 18.998403
- symbol: F  # 77
  coordinates: [  0.5873877900000000,  0.2027268400000000,  0.2407453600000000 ]
  mass: 18.998403
- symbol: F  # 78
  coordinates: [  0.4126122100000000,  0.7027268200000000,  0.2592546500000000 ]
  mass: 18.998403
- symbol: F  # 79
  coordinates: [  0.4126122100000000,  0.7972731600000000,  0.7592546400000000 ]
  mass: 18.998403
- symbol: F  # 80
  coordinates: [  0.5873877900000000,  0.2972731800000000,  0.7407453500000000 ]
  mass: 18.998403
- symbol: Mg # 81
  coordinates: [  0.7927082600000001,  0.2552815800000000,  0.3059831500000000 ]
  mass: 24.305000
- symbol: Mg # 82
  coordinates: [  0.2072917400000000,  0.7552815500000000,  0.1940168600000000 ]
  mass: 24.305000
- symbol: Mg # 83
  coordinates: [  0.2072917400000000,  0.7447184200000000,  0.6940168500000000 ]
  mass: 24.305000
- symbol: Mg # 84
  coordinates: [  0.7927082600000001,  0.2447184500000000,  0.8059831400000000 ]
  mass: 24.305000
- symbol: Mg # 85
  coordinates: [  0.1939388400000000,  0.2674302900000000,  0.1869170600000000 ]
  mass: 24.305000
- symbol: Mg # 86
  coordinates: [  0.8060611600000001,  0.7674302800000000,  0.3130829400000000 ]
  mass: 24.305000
- symbol: Mg # 87
  coordinates: [  0.8060611600000001,  0.7325697100000000,  0.8130829400000000 ]
  mass: 24.305000
- symbol: Mg # 88
  coordinates: [  0.1939388400000000,  0.2325697200000000,  0.6869170600000000 ]
  mass: 24.305000
- symbol: Mg # 89
  coordinates: [  0.7103809700000000,  0.4954127300000000,  0.1925516600000000 ]
  mass: 24.305000
- symbol: Mg # 90
  coordinates: [  0.2896190300000000,  0.9954127500000000,  0.3074483400000000 ]
  mass: 24.305000
- symbol: Mg # 91
  coordinates: [  0.2896190300000000,  0.5045872700000000,  0.8074483400000000 ]
  mass: 24.305000
- symbol: Mg # 92
  coordinates: [  0.7103809700000000,  0.0045872500000000,  0.6925516600000000 ]
  mass: 24.305000
- symbol: Mg # 93
  coordinates: [  0.3089043600000000,  0.4811768900000000,  0.3092262500000000 ]
  mass: 24.305000
- symbol: Mg # 94
  coordinates: [  0.6910956400000000,  0.9811769000000000,  0.1907737500000000 ]
  mass: 24.305000
- symbol: Mg # 95
  coordinates: [  0.6910956400000000,  0.5188231100000000,  0.6907737500000000 ]
  mass: 24.305000
- symbol: Mg # 96
  coordinates: [  0.3089043600000000,  0.0188231000000000,  0.8092262500000000 ]
  mass: 24.305000
- symbol: Mg # 97
  coordinates: [  0.5350822400000000,  0.3224038100000000,  0.8929482100000000 ]
  mass: 24.305000
- symbol: Mg # 98
  coordinates: [  0.4649177600000000,  0.8224038100000000,  0.6070517800000000 ]
  mass: 24.305000
- symbol: Mg # 99
  coordinates: [  0.4649177600000000,  0.6775961900000000,  0.1070517900000000 ]
  mass: 24.305000
- symbol: Mg # 100
  coordinates: [  0.5350822400000000,  0.1775961900000000,  0.3929482200000000 ]
  mass: 24.305000
- symbol: Mg # 101
  coordinates: [  0.4535220500000000,  0.3180568800000000,  0.5806558900000000 ]
  mass: 24.305000
- symbol: Mg # 102
  coordinates: [  0.5464779300000000,  0.8180568499999999,  0.9193441100000000 ]
  mass: 24.305000
- symbol: Mg # 103
  coordinates: [  0.5464779500000000,  0.6819431200000000,  0.4193441100000000 ]
  mass: 24.305000
- symbol: Mg # 104
  coordinates: [  0.4535220700000000,  0.1819431500000000,  0.0806558900000000 ]
  mass: 24.305000
- symbol: Mg # 105
  coordinates: [  0.9490552799999999,  0.0706714100000000,  0.0876770600000000 ]
  mass: 24.305000
- symbol: Mg # 106
  coordinates: [  0.9658636300000000,  0.9303840799999999,  0.5996838799999999 ]
  mass: 24.305000
- symbol: Mg # 107
  coordinates: [  0.9658636200000000,  0.5696159200000001,  0.0996838700000000 ]
  mass: 24.305000
- symbol: Mg # 108
  coordinates: [  0.0341363700000000,  0.0696159200000000,  0.4003161200000000 ]
  mass: 24.305000
- symbol: Mg # 109
  coordinates: [  0.9490552700000000,  0.4293285700000000,  0.5876770500000000 ]
  mass: 24.305000
- symbol: Mg # 110
  coordinates: [  0.0509447200000000,  0.9293285900000000,  0.9123229400000000 ]
  mass: 24.305000
- symbol: Mg # 111
  coordinates: [  0.0509447300000000,  0.5706714300000000,  0.4123229500000000 ]
  mass: 24.305000
- symbol: Mg # 112
  coordinates: [  0.0341363800000000,  0.4303840800000000,  0.9003161300000000 ]
  mass: 24.305000
- symbol: P  # 113
  coordinates: [  0.8788872500000000,  0.3229536200000000,  0.0757042100000000 ]
  mass: 30.973762
- symbol: P  # 114
  coordinates: [  0.1211127600000000,  0.8229536300000000,  0.4242957900000000 ]
  mass: 30.973762
- symbol: P  # 115
  coordinates: [  0.1211127500000000,  0.6770463799999999,  0.9242957900000000 ]
  mass: 30.973762
- symbol: P  # 116
  coordinates: [  0.8788872400000000,  0.1770463700000000,  0.5757042100000000 ]
  mass: 30.973762
- symbol: P  # 117
  coordinates: [  0.1168920000000000,  0.3249603200000000,  0.4245730500000000 ]
  mass: 30.973762
- symbol: P  # 118
  coordinates: [  0.8831079900000000,  0.8249603100000000,  0.0754269500000000 ]
  mass: 30.973762
- symbol: P  # 119
  coordinates: [  0.8831080000000000,  0.6750396800000000,  0.5754269500000000 ]
  mass: 30.973762
- symbol: P  # 120
  coordinates: [  0.1168920100000000,  0.1750396900000000,  0.9245730500000000 ]
  mass: 30.973762
- symbol: P  # 121
  coordinates: [  0.6201831799999999,  0.4280502800000000,  0.4237852700000000 ]
  mass: 30.973762
- symbol: P  # 122
  coordinates: [  0.3798168200000000,  0.9280502900000001,  0.0762147300000000 ]
  mass: 30.973762
- symbol: P  # 123
  coordinates: [  0.3798168200000000,  0.5719497200000000,  0.5762147300000000 ]
  mass: 30.973762
- symbol: P  # 124
  coordinates: [  0.6201831799999999,  0.0719497100000000,  0.9237852700000000 ]
  mass: 30.973762
- symbol: P  # 125
  coordinates: [  0.3840264600000000,  0.4235640400000000,  0.0740665300000000 ]
  mass: 30.973762
- symbol: P  # 126
  coordinates: [  0.6159735400000000,  0.9235640300000000,  0.4259334700000000 ]
  mass: 30.973762
- symbol: P  # 127
  coordinates: [  0.6159735400000000,  0.5764359600000000,  0.9259334700000000 ]
  mass: 30.973762
- symbol: P  # 128
  coordinates: [  0.3840264600000000,  0.0764359700000000,  0.5740665300000000 ]
  mass: 30.973762
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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- 22
- 23
- 24
- 25
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- 27
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- 30
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- 100
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- 128
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.