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-6226-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6226/
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:
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- [    -4.7651225400000001,     8.2534343299999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    24.2020617700000003 ] # c
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- symbol: O  # 53
  coordinates: [  0.1244491600000000,  0.8190731400000000,  0.6804379000000000 ]
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- symbol: O  # 54
  coordinates: [  0.4577824900000000,  0.9720426700000000,  0.8471045699999999 ]
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- symbol: O  # 56
  coordinates: [  0.0279573300000000,  0.4857398100000000,  0.8471045699999999 ]
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- symbol: O  # 57
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- symbol: O  # 58
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- symbol: O  # 59
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- symbol: O  # 60
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  coordinates: [  0.5606676600000000,  0.6031853200000000,  0.7254066600000000 ]
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- symbol: O  # 72
  coordinates: [  0.3758510100000000,  0.2698519900000000,  0.8920733199999999 ]
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- symbol: Na # 73
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- symbol: Na # 74
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- symbol: Na # 75
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- symbol: Na # 78
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- symbol: P  # 79
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- symbol: P  # 96
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- symbol: Sn # 97
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  mass: 118.710000
- symbol: Sn # 98
  coordinates: [  0.9222280000000000,  0.3916573600000000,  0.2759006400000000 ]
  mass: 118.710000
- symbol: Sn # 99
  coordinates: [  0.6083426400000000,  0.5305706600000000,  0.2759006400000000 ]
  mass: 118.710000
- symbol: Sn # 100
  coordinates: [  0.2750093100000000,  0.4111053300000000,  0.1092339700000000 ]
  mass: 118.710000
- symbol: Sn # 101
  coordinates: [  0.1360960100000000,  0.7249906900000000,  0.1092339700000000 ]
  mass: 118.710000
- symbol: Sn # 102
  coordinates: [  0.5888946700000000,  0.8639039900000000,  0.1092339700000000 ]
  mass: 118.710000
- symbol: Sn # 103
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3113473000000000 ]
  mass: 118.710000
- symbol: Sn # 104
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1446806300000000 ]
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- symbol: Sn # 105
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- symbol: Sn # 106
  coordinates: [  0.5888946700000000,  0.7249906900000000,  0.6092339700000000 ]
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- symbol: Sn # 107
  coordinates: [  0.2750093100000000,  0.8639039900000000,  0.6092339700000000 ]
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- symbol: Sn # 108
  coordinates: [  0.9416759800000000,  0.7444386600000000,  0.4425673100000000 ]
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- symbol: Sn # 109
  coordinates: [  0.8027626800000000,  0.0583240200000000,  0.4425673100000000 ]
  mass: 118.710000
- symbol: Sn # 110
  coordinates: [  0.2555613400000000,  0.1972373200000000,  0.4425673100000000 ]
  mass: 118.710000
- symbol: Sn # 111
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6446806300000000 ]
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- symbol: Sn # 112
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4780139700000000 ]
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- symbol: Sn # 113
  coordinates: [  0.8027626800000000,  0.7444386600000000,  0.9425673100000000 ]
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- symbol: Sn # 114
  coordinates: [  0.2555613400000000,  0.0583240200000000,  0.9425673100000000 ]
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- symbol: Sn # 115
  coordinates: [  0.9416759800000000,  0.1972373200000000,  0.9425673100000000 ]
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- symbol: Sn # 116
  coordinates: [  0.6083426400000000,  0.0777720000000000,  0.7759006400000000 ]
  mass: 118.710000
- symbol: Sn # 117
  coordinates: [  0.4694293400000000,  0.3916573600000000,  0.7759006400000000 ]
  mass: 118.710000
- symbol: Sn # 118
  coordinates: [  0.9222280000000000,  0.5305706600000000,  0.7759006400000000 ]
  mass: 118.710000
- symbol: Sn # 119
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9780139700000000 ]
  mass: 118.710000
- symbol: Sn # 120
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8113473000000000 ]
  mass: 118.710000
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.