mp-6125-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ -4.1775479500000001, 7.2357252900000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 23.6658708699999991 ] # c
points:
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- symbol: O # 5
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- symbol: O # 6
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- symbol: O # 7
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- symbol: O # 8
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- symbol: O # 9
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- symbol: O # 10
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- symbol: O # 13
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- symbol: O # 14
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- symbol: O # 15
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- symbol: O # 16
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- symbol: O # 18
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- symbol: O # 24
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- symbol: O # 25
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- symbol: O # 26
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- symbol: O # 27
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- symbol: O # 29
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- symbol: O # 30
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- symbol: O # 31
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- symbol: O # 32
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- symbol: O # 33
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- symbol: O # 34
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- symbol: O # 35
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- symbol: O # 36
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- symbol: O # 37
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mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4657956700000000, 0.3017578700000000, 0.7313539999999999 ]
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- symbol: O # 39
coordinates: [ 0.8359622100000000, 0.5342043300000000, 0.7313539999999999 ]
mass: 15.999400
- symbol: O # 40
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mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5342043300000000, 0.8359622100000000, 0.7686460000000001 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3017578700000000, 0.4657956700000000, 0.7686460000000001 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6350912100000000, 0.5026288700000000, 0.9353126700000000 ]
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- symbol: O # 44
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- symbol: O # 45
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- symbol: O # 46
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- symbol: O # 47
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- symbol: O # 48
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- symbol: O # 49
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- symbol: O # 50
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- symbol: O # 51
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- symbol: O # 52
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- symbol: O # 53
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mass: 15.999400
- symbol: O # 54
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- symbol: O # 55
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- symbol: O # 56
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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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- symbol: O # 61
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- symbol: P # 90
coordinates: [ 0.9454781600000000, 0.6121448300000000, 0.0833333300000000 ]
mass: 30.973762
- symbol: Ti # 91
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3492752300000000 ]
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- symbol: Ti # 92
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- symbol: Ti # 93
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coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5159418900000000 ]
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- symbol: Ti # 95
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6826085600000000 ]
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- symbol: Ti # 96
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- symbol: Ti # 97
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- symbol: Ti # 98
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8492752300000000 ]
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- symbol: Ti # 99
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mass: 47.867000
- symbol: Ti # 100
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1507247700000000 ]
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- symbol: Ti # 101
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3173914400000000 ]
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- symbol: Ti # 102
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1826085600000000 ]
mass: 47.867000
- symbol: Rb # 103
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 104
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 85.467800
- symbol: Rb # 105
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
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- symbol: Rb # 106
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- symbol: Rb # 107
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- symbol: Rb # 108
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mass: 85.467800
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
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.