Pcca (54)¶

Date page updated: 2018-4-17
Space group type: Pcca (54) / -P 2a 2ac
Number of formula units (Z): 8
Phonon raw data: mp-15728-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15728/
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:
- [    13.9704402000000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6920488799999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.0489974800000006 ] # c
points:
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- symbol: O  # 4
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- symbol: O  # 33
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- symbol: O  # 34
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  coordinates: [  0.6055652800000000,  0.0431411600000000,  0.1406784000000000 ]
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  coordinates: [  0.8944347200000000,  0.0431411600000000,  0.6406784000000000 ]
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- symbol: O  # 41
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- symbol: O  # 47
  coordinates: [  0.8200188700000000,  0.8271755400000000,  0.6633926999999999 ]
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- symbol: O  # 48
  coordinates: [  0.6799811300000000,  0.1728244600000000,  0.6633926999999999 ]
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- symbol: O  # 49
  coordinates: [  0.8200188700000000,  0.1728244600000000,  0.1633927000000000 ]
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- symbol: O  # 50
  coordinates: [  0.6799811300000000,  0.8271755400000000,  0.1633927000000000 ]
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- symbol: O  # 51
  coordinates: [  0.1799811300000000,  0.1728244600000000,  0.3366073000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3200188700000000,  0.8271755400000000,  0.3366073000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0633291000000000,  0.6482419900000000,  0.8639553900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4366709000000000,  0.3517580100000000,  0.8639553900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9366709000000000,  0.6482419900000000,  0.6360446100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5633291000000000,  0.3517580100000000,  0.6360446100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9366709000000000,  0.3517580100000000,  0.1360446100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5633291000000000,  0.6482419900000000,  0.1360446100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0633291000000000,  0.3517580100000000,  0.3639553900000000 ]
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- symbol: O  # 60
  coordinates: [  0.4366709000000000,  0.6482419900000000,  0.3639553900000000 ]
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- symbol: O  # 61
  coordinates: [  0.5000000000000000,  0.5388827300000000,  0.7500000000000000 ]
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  coordinates: [  0.0000000000000000,  0.4611172700000000,  0.7500000000000000 ]
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- symbol: O  # 63
  coordinates: [  0.5000000000000000,  0.4611172700000000,  0.2500000000000000 ]
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- symbol: O  # 64
  coordinates: [  0.0000000000000000,  0.5388827300000000,  0.2500000000000000 ]
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- symbol: O  # 65
  coordinates: [  0.0916071500000000,  0.9186826600000000,  0.6395194500000000 ]
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- symbol: O  # 66
  coordinates: [  0.4083928500000000,  0.0813173400000000,  0.6395194500000000 ]
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- symbol: O  # 67
  coordinates: [  0.9083928500000000,  0.9186826600000000,  0.8604805500000000 ]
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  coordinates: [  0.5916071500000000,  0.0813173400000000,  0.8604805500000000 ]
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  coordinates: [  0.9083928500000000,  0.0813173400000000,  0.3604805500000000 ]
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- symbol: O  # 70
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- symbol: O  # 71
  coordinates: [  0.0916071500000000,  0.0813173400000000,  0.1395194500000000 ]
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- symbol: O  # 72
  coordinates: [  0.7982130100000000,  0.3202431600000000,  0.9757313200000000 ]
  mass: 15.999400
- symbol: Mg # 73
  coordinates: [  0.7500000000000000,  0.5000000000000000,  0.9673373400000000 ]
  mass: 24.305000
- symbol: Mg # 74
  coordinates: [  0.7500000000000000,  0.5000000000000000,  0.4673373400000000 ]
  mass: 24.305000
- symbol: Mg # 75
  coordinates: [  0.2500000000000000,  0.5000000000000000,  0.0326626600000000 ]
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- symbol: Mg # 76
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- symbol: Mg # 77
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- symbol: Mg # 78
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- symbol: Mg # 79
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  mass: 24.305000
- symbol: Mg # 80
  coordinates: [  0.2500000000000000,  0.5000000000000000,  0.5326626600000000 ]
  mass: 24.305000
- symbol: P  # 81
  coordinates: [  0.1252210700000000,  0.7469030800000001,  0.9489340000000001 ]
  mass: 30.973762
- symbol: P  # 82
  coordinates: [  0.1252210700000000,  0.2530969200000000,  0.4489340000000000 ]
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- symbol: P  # 83
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- symbol: P  # 84
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- symbol: P  # 85
  coordinates: [  0.6252210700000000,  0.2530969200000000,  0.5510659999999999 ]
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- symbol: P  # 86
  coordinates: [  0.8747789300000000,  0.7469030800000001,  0.5510659999999999 ]
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- symbol: P  # 87
  coordinates: [  0.3747789300000000,  0.2530969200000000,  0.9489340000000001 ]
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- symbol: P  # 88
  coordinates: [  0.3747789300000000,  0.7469030800000001,  0.4489340000000000 ]
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- symbol: P  # 89
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- symbol: P  # 90
  coordinates: [  0.1481857000000000,  0.0463892200000000,  0.2610752400000000 ]
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- symbol: P  # 91
  coordinates: [  0.6481857000000000,  0.9536107800000000,  0.2389247600000000 ]
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- symbol: P  # 92
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- symbol: P  # 93
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- symbol: P  # 94
  coordinates: [  0.8518143000000000,  0.9536107800000000,  0.7389247600000000 ]
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- symbol: P  # 95
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- symbol: P  # 96
  coordinates: [  0.1481857000000000,  0.9536107800000000,  0.7610752400000000 ]
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- symbol: P  # 97
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- symbol: P  # 98
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- symbol: P  # 99
  coordinates: [  0.6006342900000000,  0.4755986600000000,  0.7124680200000000 ]
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- symbol: P  # 100
  coordinates: [  0.8993657100000000,  0.4755986600000000,  0.2124680200000000 ]
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- symbol: P  # 101
  coordinates: [  0.6006342900000000,  0.5244013400000000,  0.2124680200000000 ]
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- symbol: P  # 102
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- symbol: P  # 103
  coordinates: [  0.3993657100000000,  0.5244013400000000,  0.2875319800000000 ]
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- symbol: P  # 104
  coordinates: [  0.6481857000000000,  0.0463892200000000,  0.7389247600000000 ]
  mass: 30.973762
- symbol: Ag # 105
  coordinates: [  0.1246595000000000,  0.7521918399999999,  0.4868327700000000 ]
  mass: 107.868200
- symbol: Ag # 106
  coordinates: [  0.3753405000000000,  0.2478081600000000,  0.4868327700000000 ]
  mass: 107.868200
- symbol: Ag # 107
  coordinates: [  0.8753405000000000,  0.7521918399999999,  0.0131672300000000 ]
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- symbol: Ag # 108
  coordinates: [  0.6246595000000000,  0.2478081600000000,  0.0131672300000000 ]
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- symbol: Ag # 109
  coordinates: [  0.8753405000000000,  0.2478081600000000,  0.5131672300000000 ]
  mass: 107.868200
- symbol: Ag # 110
  coordinates: [  0.6246595000000000,  0.7521918399999999,  0.5131672300000000 ]
  mass: 107.868200
- symbol: Ag # 111
  coordinates: [  0.1246595000000000,  0.2478081600000000,  0.9868327700000000 ]
  mass: 107.868200
- symbol: Ag # 112
  coordinates: [  0.3753405000000000,  0.7521918399999999,  0.9868327700000000 ]
  mass: 107.868200
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
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.