mp-17380-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7291948999999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.3684883200000009, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.9639956400000003 ] # c
points:
- symbol: O # 1
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
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mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6874905000000000, 0.3826893500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: O # 5
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mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6874905000000000, 0.6173106500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0000000000000000, 0.3821507200000000, 0.6945167200000000 ]
mass: 15.999400
- symbol: O # 8
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mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0000000000000000, 0.6178492799999999, 0.6945167200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.3821507200000000, 0.8054832800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5000000000000000, 0.6178492799999999, 0.8054832800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3125095000000000, 0.3826893500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3125095000000000, 0.1173106500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8125095000000000, 0.8826893500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1874905000000000, 0.1173106500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6874905000000000, 0.8826893500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1874905000000000, 0.8826893500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6874905000000000, 0.1173106500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.8821507200000001, 0.1945167200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8125095000000000, 0.1173106500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0000000000000000, 0.1178492800000000, 0.1945167200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5000000000000000, 0.8821507200000001, 0.3054832800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5000000000000000, 0.1178492800000000, 0.3054832800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3125095000000000, 0.8826893500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8125095000000000, 0.6173106500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3125095000000000, 0.3826893500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6874905000000000, 0.6173106500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1874905000000000, 0.3826893500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6874905000000000, 0.3826893500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1874905000000000, 0.6173106500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5000000000000000, 0.3821507200000000, 0.1945167200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3125095000000000, 0.6173106500000000, 0.3987089400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5000000000000000, 0.6178492799999999, 0.1945167200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0000000000000000, 0.3821507200000000, 0.3054832800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0000000000000000, 0.6178492799999999, 0.3054832800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8125095000000000, 0.3826893500000000, 0.1012910600000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8125095000000000, 0.1173106500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3125095000000000, 0.8826893500000000, 0.8987089400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6874905000000000, 0.1173106500000000, 0.8987089400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1874905000000000, 0.8826893500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6874905000000000, 0.8826893500000000, 0.8987089400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1874905000000000, 0.1173106500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5000000000000000, 0.8821507200000001, 0.6945167200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3125095000000000, 0.1173106500000000, 0.8987089400000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5000000000000000, 0.1178492800000000, 0.6945167200000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0000000000000000, 0.8821507200000001, 0.8054832800000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.0000000000000000, 0.1178492800000000, 0.8054832800000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8125095000000000, 0.8826893500000000, 0.6012910600000000 ]
mass: 15.999400
- symbol: Ca # 49
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8290596500000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6709403500000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3290596500000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1709403500000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3290596500000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1709403500000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8290596500000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6709403500000000 ]
mass: 40.078000
- symbol: Pd # 57
coordinates: [ 0.8413395700000000, 0.5000000000000000, 0.6517176800000000 ]
mass: 106.420000
- symbol: Pd # 58
coordinates: [ 0.3413395700000000, 0.5000000000000000, 0.8482823200000000 ]
mass: 106.420000
- symbol: Pd # 59
coordinates: [ 0.1586604300000000, 0.5000000000000000, 0.6517176800000000 ]
mass: 106.420000
- symbol: Pd # 60
coordinates: [ 0.6586604300000000, 0.5000000000000000, 0.8482823200000000 ]
mass: 106.420000
- symbol: Pd # 61
coordinates: [ 0.3265875200000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 62
coordinates: [ 0.6734124800000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 63
coordinates: [ 0.8413395700000000, 0.0000000000000000, 0.1517176800000000 ]
mass: 106.420000
- symbol: Pd # 64
coordinates: [ 0.3413395700000000, 0.0000000000000000, 0.3482823200000000 ]
mass: 106.420000
- symbol: Pd # 65
coordinates: [ 0.1586604300000000, 0.0000000000000000, 0.1517176800000000 ]
mass: 106.420000
- symbol: Pd # 66
coordinates: [ 0.6586604300000000, 0.0000000000000000, 0.3482823200000000 ]
mass: 106.420000
- symbol: Pd # 67
coordinates: [ 0.3265875200000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 68
coordinates: [ 0.6734124800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 69
coordinates: [ 0.3413395700000000, 0.5000000000000000, 0.1517176800000000 ]
mass: 106.420000
- symbol: Pd # 70
coordinates: [ 0.8413395700000000, 0.5000000000000000, 0.3482823200000000 ]
mass: 106.420000
- symbol: Pd # 71
coordinates: [ 0.6586604300000000, 0.5000000000000000, 0.1517176800000000 ]
mass: 106.420000
- symbol: Pd # 72
coordinates: [ 0.1586604300000000, 0.5000000000000000, 0.3482823200000000 ]
mass: 106.420000
- symbol: Pd # 73
coordinates: [ 0.8265875200000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 74
coordinates: [ 0.1734124800000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 75
coordinates: [ 0.3413395700000000, 0.0000000000000000, 0.6517176800000000 ]
mass: 106.420000
- symbol: Pd # 76
coordinates: [ 0.8413395700000000, 0.0000000000000000, 0.8482823200000000 ]
mass: 106.420000
- symbol: Pd # 77
coordinates: [ 0.6586604300000000, 0.0000000000000000, 0.6517176800000000 ]
mass: 106.420000
- symbol: Pd # 78
coordinates: [ 0.1586604300000000, 0.0000000000000000, 0.8482823200000000 ]
mass: 106.420000
- symbol: Pd # 79
coordinates: [ 0.8265875200000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 80
coordinates: [ 0.1734124800000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Ba # 81
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 82
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 83
coordinates: [ 0.5000000000000000, 0.2298003100000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 84
coordinates: [ 0.5000000000000000, 0.7701996900000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 85
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 86
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 87
coordinates: [ 0.5000000000000000, 0.7298003100000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 88
coordinates: [ 0.5000000000000000, 0.2701996900000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 89
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 90
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 91
coordinates: [ 0.0000000000000000, 0.2298003100000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 92
coordinates: [ 0.0000000000000000, 0.7701996900000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 93
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 94
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 95
coordinates: [ 0.0000000000000000, 0.7298003100000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 96
coordinates: [ 0.0000000000000000, 0.2701996900000000, 0.5000000000000000 ]
mass: 137.327000
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
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.