mp-24029-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.3512064600000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.4887589600000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.5228604899999993 ] # c
points:
- symbol: H # 1
coordinates: [ 0.3163226700000000, 0.1864310300000000, 0.8795062900000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.6707563100000000, 0.3485507700000000, 0.5254757700000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.1707563100000000, 0.1514492300000000, 0.4745242300000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.8292436900000000, 0.1514492300000000, 0.0254757700000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.8292436900000000, 0.1514492300000000, 0.4745242300000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.3292436900000000, 0.3485507700000000, 0.5254757700000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.6707563100000000, 0.3485507700000000, 0.9745242300000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.1707563100000000, 0.1514492300000000, 0.0254757700000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.8163226700000000, 0.3135689700000000, 0.3795062900000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.3163226700000000, 0.1864310300000000, 0.6204937100000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.6836773300000000, 0.1864310300000000, 0.8795062900000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.1836773300000000, 0.3135689700000000, 0.1204937100000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.6836773300000000, 0.1864310300000000, 0.6204937100000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.1836773300000000, 0.3135689700000000, 0.3795062900000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.3737116200000000, 0.1410000500000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.8163226700000000, 0.3135689700000000, 0.1204937100000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.1262883800000000, 0.3589999500000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.6262883800000000, 0.1410000500000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.8737116200000000, 0.3589999500000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.3292436900000000, 0.3485507700000000, 0.9745242300000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.8163226700000000, 0.6864310300000001, 0.8795062900000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.1707563100000000, 0.8485507700000000, 0.5254757700000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.6707563100000000, 0.6514492300000000, 0.4745242300000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.3292436900000000, 0.6514492300000000, 0.0254757700000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.3292436900000000, 0.6514492300000000, 0.4745242300000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.8292436900000000, 0.8485507700000000, 0.5254757700000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.1707563100000000, 0.8485507700000000, 0.9745242300000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.6707563100000000, 0.6514492300000000, 0.0254757700000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.3163226700000000, 0.8135689699999999, 0.3795062900000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.8163226700000000, 0.6864310300000001, 0.6204937100000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.1836773300000000, 0.6864310300000001, 0.8795062900000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.6836773300000000, 0.8135689699999999, 0.1204937100000000 ]
mass: 1.007940
- symbol: H # 33
coordinates: [ 0.1836773300000000, 0.6864310300000001, 0.6204937100000000 ]
mass: 1.007940
- symbol: H # 34
coordinates: [ 0.6836773300000000, 0.8135689699999999, 0.3795062900000000 ]
mass: 1.007940
- symbol: H # 35
coordinates: [ 0.8737116200000000, 0.6410000500000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 36
coordinates: [ 0.3163226700000000, 0.8135689699999999, 0.1204937100000000 ]
mass: 1.007940
- symbol: H # 37
coordinates: [ 0.6262883800000000, 0.8589999500000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 38
coordinates: [ 0.1262883800000000, 0.6410000500000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 39
coordinates: [ 0.3737116200000000, 0.8589999500000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 40
coordinates: [ 0.8292436900000000, 0.8485507700000000, 0.9745242300000000 ]
mass: 1.007940
- symbol: O # 41
coordinates: [ 0.7404195200000000, 0.3755137200000000, 0.4281354500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2404195200000000, 0.1244862800000000, 0.5718645500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7595804800000000, 0.1244862800000000, 0.9281354500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2595804800000000, 0.3755137200000000, 0.0718645500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7595804800000000, 0.1244862800000000, 0.5718645500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2595804800000000, 0.3755137200000000, 0.4281354500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.7404195200000000, 0.3755137200000000, 0.0718645500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.2404195200000000, 0.1244862800000000, 0.9281354500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.5000000000000000, 0.0943165200000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0000000000000000, 0.4056834800000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.2404195200000000, 0.8755137200000001, 0.4281354500000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.7404195200000000, 0.6244862799999999, 0.5718645500000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2595804800000000, 0.6244862799999999, 0.9281354500000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7595804800000000, 0.8755137200000001, 0.0718645500000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.2595804800000000, 0.6244862799999999, 0.5718645500000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7595804800000000, 0.8755137200000001, 0.4281354500000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.2404195200000000, 0.8755137200000001, 0.0718645500000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.7404195200000000, 0.6244862799999999, 0.9281354500000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.0000000000000000, 0.5943165200000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.5000000000000000, 0.9056834800000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: Na # 61
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.5000000000000000, 0.4522423000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.0000000000000000, 0.0477577000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 64
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 65
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 66
coordinates: [ 0.0000000000000000, 0.9522423000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 67
coordinates: [ 0.5000000000000000, 0.5477577000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 68
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: S # 69
coordinates: [ 0.5000000000000000, 0.3099727200000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 70
coordinates: [ 0.0000000000000000, 0.1900272800000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 71
coordinates: [ 0.0000000000000000, 0.8099727200000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 72
coordinates: [ 0.5000000000000000, 0.6900272800000000, 0.2500000000000000 ]
mass: 32.065000
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.