mp-2798-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 3.5100132600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 20.3570093900000018, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.7669322699999999 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.0000000000000000, 0.1698163000000000, 0.7377906300000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.5000000000000000, 0.3301837000000000, 0.2377906300000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.0000000000000000, 0.0582741500000000, 0.7797367300000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.5000000000000000, 0.4417258500000000, 0.2797367300000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.0000000000000000, 0.4334747800000000, 0.6815688100000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.5000000000000000, 0.0665252200000000, 0.1815688100000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.0000000000000000, 0.4311091900000000, 0.8518041700000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.5000000000000000, 0.0688908100000000, 0.3518041700000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.5000000000000000, 0.2945243100000000, 0.8352912400000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.0000000000000000, 0.2054756900000000, 0.3352912400000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.5000000000000000, 0.2968018600000000, 0.6651066800000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.0000000000000000, 0.2031981400000000, 0.1651066800000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.5000000000000000, 0.6698163000000000, 0.7377906300000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.0000000000000000, 0.8301837000000000, 0.2377906300000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.5000000000000000, 0.5582741500000000, 0.7797367300000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.0000000000000000, 0.9417258500000000, 0.2797367300000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.5000000000000000, 0.9334747799999999, 0.6815688100000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.0000000000000000, 0.5665252200000001, 0.1815688100000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.5000000000000000, 0.9311091900000000, 0.8518041700000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.0000000000000000, 0.5688908100000000, 0.3518041700000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.0000000000000000, 0.7945243100000000, 0.8352912400000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.5000000000000000, 0.7054756900000000, 0.3352912400000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.0000000000000000, 0.7968018600000000, 0.6651066800000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.5000000000000000, 0.7031981400000000, 0.1651066800000000 ]
mass: 28.085500
- symbol: P # 25
coordinates: [ 0.5000000000000000, 0.4982658900000000, 0.6388589500000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.0000000000000000, 0.0017341100000000, 0.1388589500000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.0000000000000000, 0.2299313400000000, 0.8783628400000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.5000000000000000, 0.2700686600000000, 0.3783628400000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.0000000000000000, 0.3429931000000000, 0.5862034800000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.5000000000000000, 0.1570069000000000, 0.0862034800000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.5000000000000000, 0.0403659400000000, 0.8817775799999999 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.0000000000000000, 0.4596340600000000, 0.3817775800000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.5000000000000000, 0.1874148400000000, 0.6357076500000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.0000000000000000, 0.3125851600000000, 0.1357076500000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.5000000000000000, 0.3849583500000000, 0.9307512500000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.0000000000000000, 0.1150416500000000, 0.4307512500000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.0000000000000000, 0.9982658900000000, 0.6388589500000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.5000000000000000, 0.5017341100000000, 0.1388589500000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.5000000000000000, 0.7299313400000000, 0.8783628400000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.0000000000000000, 0.7700686600000000, 0.3783628400000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.5000000000000000, 0.8429931000000001, 0.5862034800000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.0000000000000000, 0.6570068999999999, 0.0862034800000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.0000000000000000, 0.5403659400000000, 0.8817775799999999 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.5000000000000000, 0.9596340600000000, 0.3817775800000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.0000000000000000, 0.6874148400000000, 0.6357076500000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.5000000000000000, 0.8125851600000000, 0.1357076500000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.0000000000000000, 0.8849583500000000, 0.9307512500000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.5000000000000000, 0.6150416500000000, 0.4307512500000000 ]
mass: 30.973762
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
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.