Materials id 24446 / LiH2SO4 / Pnma (62)

Phonon band structure

../../_images/mp-24446-band.png

Phonon DOS

../../_images/mp-24446-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24446-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     6.0018790400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.2868667699999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9587026200000004 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.2981065700000000,  0.6105478600000001,  0.7474395200000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.7981065700000000,  0.8894521399999999,  0.7525604800000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.2018934300000000,  0.3894521400000000,  0.2474395200000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.7018934300000000,  0.1105478600000000,  0.2525604800000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.7018934300000000,  0.3894521400000000,  0.2525604800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.2018934300000000,  0.1105478600000000,  0.2474395200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.7981065700000000,  0.6105478600000001,  0.7525604800000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.2981065700000000,  0.8894521399999999,  0.7474395200000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.2029933600000000,  0.5510167600000000,  0.6143062400000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.7029933600000000,  0.9489832400000000,  0.8856937600000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2970066400000000,  0.4489832400000000,  0.1143062400000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.7970066400000000,  0.0510167600000000,  0.3856937600000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7970066400000000,  0.4489832400000000,  0.3856937600000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2970066400000000,  0.0510167600000000,  0.1143062400000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7029933600000000,  0.5510167600000000,  0.8856937600000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.2029933600000000,  0.9489832400000000,  0.6143062400000000 ]
  mass: 1.007940
- symbol: Li # 17
  coordinates: [  0.9425842400000000,  0.9325523999999999,  0.1627608800000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.4425842400000000,  0.5674476000000001,  0.3372391200000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.5574157600000000,  0.0674476000000000,  0.6627608800000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.0574157600000000,  0.4325524000000000,  0.8372391200000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.0574157600000000,  0.0674476000000000,  0.8372391200000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.5574157600000000,  0.4325524000000000,  0.6627608800000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.4425842400000000,  0.9325523999999999,  0.3372391200000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.9425842400000000,  0.5674476000000001,  0.1627608800000000 ]
  mass: 6.941000
- symbol: O  # 25
  coordinates: [  0.7608049099999999,  0.9738677800000000,  0.7964174600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2608049100000000,  0.5261322200000000,  0.7035825400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7391950900000001,  0.0261322200000000,  0.2964174600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2391950900000000,  0.4738677800000000,  0.2035825400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2391950900000000,  0.0261322200000000,  0.2035825400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7391950900000001,  0.4738677800000000,  0.2964174600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2608049100000000,  0.9738677800000000,  0.7035825400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7608049099999999,  0.5261322200000000,  0.7964174600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0437844800000000,  0.2500000000000000,  0.7331143600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5437844800000000,  0.2500000000000000,  0.7668856400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4562155200000000,  0.7500000000000000,  0.2331143600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9562155200000000,  0.7500000000000000,  0.2668856400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1479077200000000,  0.8703666300000000,  0.4444529000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6479077200000000,  0.6296333700000000,  0.0555471000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3520922800000000,  0.1296333700000000,  0.9444529000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8520922800000000,  0.3703666300000000,  0.5555471000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8520922800000000,  0.1296333700000000,  0.5555471000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3520922800000000,  0.3703666300000000,  0.9444529000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6479077200000000,  0.8703666300000000,  0.0555471000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1479077200000000,  0.6296333700000000,  0.4444529000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1545130100000000,  0.2500000000000000,  0.3299573900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6545130100000000,  0.2500000000000000,  0.1700426100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3454869900000000,  0.7500000000000000,  0.8299573900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8454869900000000,  0.7500000000000000,  0.6700426100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6203476700000000,  0.8699145600000000,  0.5076522700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1203476700000000,  0.6300854400000000,  0.9923477300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8796523300000000,  0.1300854400000000,  0.0076522700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3796523300000000,  0.3699145600000000,  0.4923477300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3796523300000000,  0.1300854400000000,  0.4923477300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8796523300000000,  0.3699145600000000,  0.0076522700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1203476700000000,  0.8699145600000000,  0.9923477300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6203476700000000,  0.6300854400000000,  0.5076522700000000 ]
  mass: 15.999400
- symbol: S  # 57
  coordinates: [  0.9660635400000001,  0.2500000000000000,  0.5930584900000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.4660635400000000,  0.2500000000000000,  0.9069415100000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.5339364599999999,  0.7500000000000000,  0.0930584900000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.0339364600000000,  0.7500000000000000,  0.4069415100000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.2594447400000000,  0.2500000000000000,  0.4643152700000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.7594447400000000,  0.2500000000000000,  0.0356847300000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.2405552600000000,  0.7500000000000000,  0.9643152699999999 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.7405552600000000,  0.7500000000000000,  0.5356847300000001 ]
  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

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.

license