mp-14214-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.9570515499999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.9570515499999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.9570515499999992 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: P # 9
coordinates: [ 0.8981964900000000, 0.3911042700000000, 0.3465391000000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.1088957300000000, 0.6018035100000000, 0.8465391000000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.6018035100000000, 0.1534609000000000, 0.8911042700000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.6018035100000000, 0.8465391000000000, 0.1088957300000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.8911042700000000, 0.3981964900000000, 0.8465391000000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.3981964900000000, 0.8465391000000000, 0.8911042700000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.8911042700000000, 0.6018035100000000, 0.1534609000000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.1088957300000000, 0.3981964900000000, 0.1534609000000000 ]
mass: 30.973762
- symbol: P # 17
coordinates: [ 0.3981964900000000, 0.1534609000000000, 0.1088957300000000 ]
mass: 30.973762
- symbol: P # 18
coordinates: [ 0.8465391000000000, 0.1088957300000000, 0.6018035100000000 ]
mass: 30.973762
- symbol: P # 19
coordinates: [ 0.6088957300000000, 0.3465391000000000, 0.1018035100000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.1534609000000000, 0.8911042700000000, 0.6018035100000000 ]
mass: 30.973762
- symbol: P # 21
coordinates: [ 0.1018035100000000, 0.3911042700000000, 0.6534609000000000 ]
mass: 30.973762
- symbol: P # 22
coordinates: [ 0.3465391000000000, 0.1018035100000000, 0.6088957300000000 ]
mass: 30.973762
- symbol: P # 23
coordinates: [ 0.3465391000000000, 0.8981964900000000, 0.3911042700000000 ]
mass: 30.973762
- symbol: P # 24
coordinates: [ 0.1534609000000000, 0.1088957300000000, 0.3981964900000000 ]
mass: 30.973762
- symbol: P # 25
coordinates: [ 0.8978667700000000, 0.8978667700000000, 0.8978667700000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.6021332300000000, 0.3978667700000000, 0.6021332300000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.3978667700000000, 0.6021332300000000, 0.6021332300000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.6021332300000000, 0.6021332300000000, 0.3978667700000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.8978667700000000, 0.1021332300000000, 0.1021332300000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.1021332300000000, 0.1021332300000000, 0.8978667700000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.1021332300000000, 0.8978667700000000, 0.1021332300000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.3978667700000000, 0.3978667700000000, 0.3978667700000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.8465391000000000, 0.8911042700000000, 0.3981964900000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.3911042700000000, 0.3465391000000000, 0.8981964900000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.6088957300000000, 0.6534609000000000, 0.8981964900000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.1018035100000000, 0.6088957300000000, 0.3465391000000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.8981964900000000, 0.6088957300000000, 0.6534609000000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.6534609000000000, 0.1018035100000000, 0.3911042700000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.6534609000000000, 0.8981964900000000, 0.6088957300000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.3911042700000000, 0.6534609000000000, 0.1018035100000000 ]
mass: 30.973762
- symbol: Ba # 41
coordinates: [ 0.9068514400000000, 0.8666608200000000, 0.6461161000000000 ]
mass: 137.327000
- symbol: Ba # 42
coordinates: [ 0.9068514400000000, 0.1333391800000000, 0.3538839000000000 ]
mass: 137.327000
- symbol: Ba # 43
coordinates: [ 0.8666608200000000, 0.6461161000000000, 0.9068514400000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.1333391800000000, 0.6461161000000000, 0.0931485600000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.6461161000000000, 0.9068514400000000, 0.8666608200000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.3538839000000000, 0.0931485600000000, 0.8666608200000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.5931485600000000, 0.8538839000000000, 0.3666608200000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.5931485600000000, 0.1461161000000000, 0.6333391800000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.4068514400000000, 0.8538839000000000, 0.6333391800000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.1461161000000000, 0.6333391800000000, 0.5931485600000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.6333391800000000, 0.4068514400000000, 0.8538839000000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.6333391800000000, 0.5931485600000000, 0.1461161000000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.8538839000000000, 0.3666608200000000, 0.5931485600000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.3666608200000000, 0.5931485600000000, 0.8538839000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.8538839000000000, 0.6333391800000000, 0.4068514400000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.1461161000000000, 0.3666608200000000, 0.4068514400000000 ]
mass: 137.327000
- symbol: Ba # 57
coordinates: [ 0.3666608200000000, 0.4068514400000000, 0.1461161000000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.3538839000000000, 0.9068514400000000, 0.1333391800000000 ]
mass: 137.327000
- symbol: Ba # 59
coordinates: [ 0.6461161000000000, 0.0931485600000000, 0.1333391800000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.8666608200000000, 0.3538839000000000, 0.0931485600000000 ]
mass: 137.327000
- symbol: Ba # 61
coordinates: [ 0.1333391800000000, 0.3538839000000000, 0.9068514400000000 ]
mass: 137.327000
- symbol: Ba # 62
coordinates: [ 0.0931485600000000, 0.1333391800000000, 0.6461161000000000 ]
mass: 137.327000
- symbol: Ba # 63
coordinates: [ 0.0931485600000000, 0.8666608200000000, 0.3538839000000000 ]
mass: 137.327000
- symbol: Ba # 64
coordinates: [ 0.4068514400000000, 0.1461161000000000, 0.3666608200000000 ]
mass: 137.327000
- symbol: Ba # 65
coordinates: [ 0.1461279500000000, 0.1461279500000000, 0.1461279500000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.3538720500000000, 0.6461279500000000, 0.3538720500000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.6461279500000000, 0.3538720500000000, 0.3538720500000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.3538720500000000, 0.3538720500000000, 0.6461279500000000 ]
mass: 137.327000
- symbol: Ba # 69
coordinates: [ 0.1461279500000000, 0.8538720500000000, 0.8538720500000000 ]
mass: 137.327000
- symbol: Ba # 70
coordinates: [ 0.8538720500000000, 0.8538720500000000, 0.1461279500000000 ]
mass: 137.327000
- symbol: Ba # 71
coordinates: [ 0.8538720500000000, 0.1461279500000000, 0.8538720500000000 ]
mass: 137.327000
- symbol: Ba # 72
coordinates: [ 0.6461279500000000, 0.6461279500000000, 0.6461279500000000 ]
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
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.