mp-22737-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 11.4754804099999994, 0.0000000000000000 ] # b
- [ -1.6327381299999999, 0.0000000000000000, 16.9644125800000012 ] # c
points:
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- symbol: S # 4
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- symbol: S # 5
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- symbol: S # 6
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- symbol: S # 7
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- symbol: S # 8
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- symbol: S # 9
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- symbol: S # 26
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- symbol: S # 27
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- symbol: S # 28
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- symbol: S # 29
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- symbol: S # 30
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- symbol: S # 31
coordinates: [ 0.5000000000000000, 0.6827781200000000, 0.2500000000000000 ]
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- symbol: S # 32
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- symbol: S # 33
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- symbol: S # 36
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- symbol: S # 37
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mass: 32.065000
- symbol: S # 38
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- symbol: S # 39
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- symbol: S # 40
coordinates: [ 0.5308687900000000, 0.3606052000000000, 0.5389626800000000 ]
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- symbol: S # 41
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- symbol: S # 42
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- symbol: S # 43
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- symbol: S # 60
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mass: 32.065000
- symbol: Sb # 61
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- symbol: Sb # 62
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- symbol: Sb # 63
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- symbol: Sb # 64
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- symbol: Sb # 65
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- symbol: Sb # 66
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- symbol: Sb # 67
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- symbol: Sb # 68
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- symbol: Sb # 69
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- symbol: Sb # 71
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- symbol: Sb # 73
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- symbol: Sb # 74
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- symbol: Sb # 75
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- symbol: Sb # 76
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- symbol: Sb # 79
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- symbol: Sb # 80
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- symbol: Sb # 81
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- symbol: Sb # 82
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- symbol: Sb # 83
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- symbol: Sb # 84
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- symbol: Sb # 85
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- symbol: Sb # 87
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- symbol: Sb # 88
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- symbol: Sb # 90
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- symbol: Sb # 91
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mass: 121.760000
- symbol: Sb # 92
coordinates: [ 0.5917572200000000, 0.1758612400000000, 0.8454078800000000 ]
mass: 121.760000
- symbol: Pb # 93
coordinates: [ 0.6899017700000000, 0.5743935100000001, 0.1700902400000000 ]
mass: 207.200000
- symbol: Pb # 94
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mass: 207.200000
- symbol: Pb # 95
coordinates: [ 0.3100982300000000, 0.4256064900000000, 0.8299097600000001 ]
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- symbol: Pb # 96
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- symbol: Pb # 99
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- symbol: Pb # 100
coordinates: [ 0.8100982300000000, 0.0743935100000000, 0.3299097600000000 ]
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- symbol: Pb # 101
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- symbol: Pb # 102
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- symbol: Pb # 103
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- symbol: Pb # 104
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mass: 207.200000
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
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.