Cmcm (63)¶

Date page updated: 2018-4-17
Space group type: Cmcm (63) / -C 2c 2
Number of formula units (Z): 4
Phonon raw data: mp-24029-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-24029/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.