mp-6453-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 15.9538772600000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.3174246600000004 ] # c
points:
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- symbol: O # 2
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- symbol: O # 3
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- symbol: O # 4
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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 # 11
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- symbol: O # 12
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- symbol: O # 13
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- symbol: O # 14
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mass: 15.999400
- symbol: O # 15
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mass: 15.999400
- symbol: O # 16
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mass: 15.999400
- symbol: O # 17
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- symbol: O # 18
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- symbol: O # 19
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- symbol: O # 20
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- symbol: O # 21
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- symbol: O # 22
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- symbol: O # 23
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mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0697181700000000, 0.4324499600000000, 0.2518223300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5697181700000000, 0.0675500400000000, 0.2518223300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2570041300000000, 0.8755106499999999, 0.2321607300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0697181700000000, 0.4324499600000000, 0.7481776700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9302818300000000, 0.5675500400000000, 0.7481776700000000 ]
mass: 15.999400
- symbol: O # 29
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mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2436875500000000, 0.0426963000000000, 0.8178419900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2563124500000000, 0.5426963000000000, 0.1821580100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7436875500000000, 0.4573037000000000, 0.1821580100000000 ]
mass: 15.999400
- symbol: O # 33
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mass: 15.999400
- symbol: O # 34
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mass: 15.999400
- symbol: O # 35
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- symbol: O # 36
coordinates: [ 0.2563124500000000, 0.5426963000000000, 0.8178419900000000 ]
mass: 15.999400
- symbol: O # 37
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mass: 15.999400
- symbol: O # 38
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mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1120588900000000, 0.6055857900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8879411100000000, 0.3944142100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7686081600000000, 0.8148308000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2313918400000000, 0.1851692000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 43
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- symbol: O # 44
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mass: 15.999400
- 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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mass: 15.999400
- symbol: O # 49
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- symbol: O # 50
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- symbol: O # 51
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mass: 15.999400
- symbol: O # 52
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mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1045139200000000, 0.2689682300000000, 0.1809455700000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.8954860800000000, 0.7310317700000000, 0.1809455700000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.6045139200000000, 0.2310317700000000, 0.8190544300000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.3954860800000000, 0.7689682300000000, 0.8190544300000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.8661204200000000, 0.6772802600000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 58
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mass: 15.999400
- symbol: O # 59
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mass: 15.999400
- symbol: O # 60
coordinates: [ 0.4302818300000000, 0.9324499600000000, 0.2518223300000000 ]
mass: 15.999400
- symbol: Si # 61
coordinates: [ 0.1994927300000000, 0.9612528100000000, 0.7154982000000000 ]
mass: 28.085500
- symbol: Si # 62
coordinates: [ 0.8005072700000000, 0.0387471900000000, 0.7154982000000000 ]
mass: 28.085500
- symbol: Si # 63
coordinates: [ 0.6994927300000000, 0.5387471900000000, 0.2845018000000000 ]
mass: 28.085500
- symbol: Si # 64
coordinates: [ 0.3005072700000000, 0.4612528100000000, 0.2845018000000000 ]
mass: 28.085500
- symbol: Si # 65
coordinates: [ 0.8005072700000000, 0.0387471900000000, 0.2845018000000000 ]
mass: 28.085500
- symbol: Si # 66
coordinates: [ 0.1994927300000000, 0.9612528100000000, 0.2845018000000000 ]
mass: 28.085500
- symbol: Si # 67
coordinates: [ 0.3005072700000000, 0.4612528100000000, 0.7154982000000000 ]
mass: 28.085500
- symbol: Si # 68
coordinates: [ 0.6994927300000000, 0.5387471900000000, 0.7154982000000000 ]
mass: 28.085500
- symbol: Si # 69
coordinates: [ 0.7804632000000000, 0.4079688200000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 70
coordinates: [ 0.2195368000000000, 0.5920311800000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 71
coordinates: [ 0.2804632000000000, 0.0920311800000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 72
coordinates: [ 0.7195368000000000, 0.9079688200000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 73
coordinates: [ 0.3647099500000000, 0.8543177900000000, 0.7122717500000000 ]
mass: 28.085500
- symbol: Si # 74
coordinates: [ 0.6352900500000001, 0.1456822100000000, 0.7122717500000000 ]
mass: 28.085500
- symbol: Si # 75
coordinates: [ 0.8647099499999999, 0.6456822100000000, 0.2877282500000000 ]
mass: 28.085500
- symbol: Si # 76
coordinates: [ 0.8771830800000000, 0.7884830800000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 77
coordinates: [ 0.1352900500000000, 0.3543177900000000, 0.2877282500000000 ]
mass: 28.085500
- symbol: Si # 78
coordinates: [ 0.1228169200000000, 0.2115169200000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 79
coordinates: [ 0.3647099500000000, 0.8543177900000000, 0.2877282500000000 ]
mass: 28.085500
- symbol: Si # 80
coordinates: [ 0.1352900500000000, 0.3543177900000000, 0.7122717500000000 ]
mass: 28.085500
- symbol: Si # 81
coordinates: [ 0.6352900500000001, 0.1456822100000000, 0.2877282500000000 ]
mass: 28.085500
- symbol: Si # 82
coordinates: [ 0.6228169200000000, 0.2884830800000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 83
coordinates: [ 0.3771830800000000, 0.7115169200000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 84
coordinates: [ 0.8647099499999999, 0.6456822100000000, 0.7122717500000000 ]
mass: 28.085500
- symbol: K # 85
coordinates: [ 0.5378967800000000, 0.3883567700000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 86
coordinates: [ 0.5935568700000000, 0.9382702400000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 87
coordinates: [ 0.4064431300000000, 0.0617297600000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 88
coordinates: [ 0.0935568700000000, 0.5617297600000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 89
coordinates: [ 0.6209317900000000, 0.7097389600000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 90
coordinates: [ 0.3790682100000000, 0.2902610400000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 91
coordinates: [ 0.1209317900000000, 0.7902610400000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 92
coordinates: [ 0.8790682100000000, 0.2097389600000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 93
coordinates: [ 0.9064431300000000, 0.4382702400000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 94
coordinates: [ 0.0378967800000000, 0.1116432300000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 95
coordinates: [ 0.4621032200000000, 0.6116432300000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 96
coordinates: [ 0.9621032200000000, 0.8883567700000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: Nd # 97
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 98
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 99
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
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- symbol: Nd # 100
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mass: 144.242000
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
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.