Materials id 605166 / KDyH2C2SO9 / P2_1/c (14)

Phonon band structure

../../_images/mp-605166-band.png

Phonon DOS

../../_images/mp-605166-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-605166-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5432850299999998,     0.0000000000000000,    -0.0529839800000000 ] # a
- [     0.0000000000000000,     8.4543247400000006,     0.0000000000000000 ] # b
- [    -5.6462891400000004,     0.0000000000000000,    13.3725776199999995 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.9647818400000000,  0.3528522500000000,  0.6968956600000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.9647818400000000,  0.1471477500000000,  0.1968956600000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0352181600000000,  0.8528522500000000,  0.8031043400000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.0352181600000000,  0.6471477500000000,  0.3031043400000000 ]
  mass: 39.098300
- symbol: Dy # 5
  coordinates: [  0.6692563300000000,  0.2528621300000000,  0.4154709400000000 ]
  mass: 162.500000
- symbol: Dy # 6
  coordinates: [  0.3307436700000000,  0.7528621300000000,  0.0845290600000000 ]
  mass: 162.500000
- symbol: Dy # 7
  coordinates: [  0.6692563300000000,  0.2471378700000000,  0.9154709400000000 ]
  mass: 162.500000
- symbol: Dy # 8
  coordinates: [  0.3307436700000000,  0.7471378700000000,  0.5845290600000000 ]
  mass: 162.500000
- symbol: H  # 9
  coordinates: [  0.9665178100000000,  0.4615454900000000,  0.0835927000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.0334821900000000,  0.9615454900000000,  0.4164073000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2731299200000000,  0.5365015600000000,  0.9136359200000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.0334821900000000,  0.5384545100000000,  0.9164073000000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7268700800000000,  0.0365015600000000,  0.5863640800000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.9665178100000000,  0.0384545100000000,  0.5835927000000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7268700800000000,  0.4634984400000000,  0.0863640800000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.2731299200000000,  0.9634984400000000,  0.4136359200000000 ]
  mass: 1.007940
- symbol: C  # 17
  coordinates: [  0.3637536300000000,  0.0378211100000000,  0.7312633700000000 ]
  mass: 12.010700
- symbol: C  # 18
  coordinates: [  0.6362463700000000,  0.9621788900000000,  0.2687366300000000 ]
  mass: 12.010700
- symbol: C  # 19
  coordinates: [  0.5855811200000000,  0.0422930300000000,  0.7206449500000000 ]
  mass: 12.010700
- symbol: C  # 20
  coordinates: [  0.4144188800000000,  0.9577069700000000,  0.2793550500000000 ]
  mass: 12.010700
- symbol: C  # 21
  coordinates: [  0.4144188800000000,  0.5422930300000000,  0.7793550500000000 ]
  mass: 12.010700
- symbol: C  # 22
  coordinates: [  0.3637536300000000,  0.4621788900000000,  0.2312633700000000 ]
  mass: 12.010700
- symbol: C  # 23
  coordinates: [  0.5855811200000000,  0.4577069700000000,  0.2206449500000000 ]
  mass: 12.010700
- symbol: C  # 24
  coordinates: [  0.6362463700000000,  0.5378211100000000,  0.7687366300000000 ]
  mass: 12.010700
- symbol: S  # 25
  coordinates: [  0.7363708200000000,  0.8361727700000000,  0.9729238500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.2636291800000000,  0.3361727700000000,  0.5270761500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7363708200000000,  0.6638272300000000,  0.4729238500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2636291800000000,  0.1638272300000000,  0.0270761500000000 ]
  mass: 32.065000
- symbol: O  # 29
  coordinates: [  0.0490076300000000,  0.2388462800000000,  0.9632901400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2137767300000000,  0.5478583299999999,  0.1678796900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4423692900000000,  0.2358276600000000,  0.0024370900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4423692900000000,  0.2641723400000000,  0.5024370900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3460681200000000,  0.1140876700000000,  0.8022167500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2137767300000000,  0.9521416700000001,  0.6678796900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6027910000000000,  0.5477211300000000,  0.1536574700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8212846400000000,  0.0950268000000000,  0.5573322500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7862232700000000,  0.0478583300000000,  0.3321203100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6539318800000000,  0.8859123300000000,  0.1977832500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3119877600000000,  0.3117606700000000,  0.6340637000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2648092100000000,  0.8684461800000000,  0.2214969400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6539318800000000,  0.6140876700000000,  0.6977832500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7513817000000000,  0.0095526400000000,  0.9955411700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8212846400000000,  0.4049732000000000,  0.0573322500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2648092100000000,  0.6315538200000000,  0.7214969400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7351907900000000,  0.3684461800000000,  0.2785030600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3119877600000000,  0.1882393300000000,  0.1340637000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1787153600000000,  0.9049732000000000,  0.4426677500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6880122400000001,  0.6882393300000000,  0.3659363000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3972090000000000,  0.0477211300000000,  0.3463425300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3460681200000000,  0.3859123300000000,  0.3022167500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5576307100000000,  0.7358276600000000,  0.4975629100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0490076300000000,  0.2611537200000000,  0.4632901400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6027910000000000,  0.9522788700000000,  0.6536574700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3972090000000000,  0.4522788700000000,  0.8463425300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5576307100000000,  0.7641723400000000,  0.9975629100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9509923700000000,  0.7388462800000000,  0.5367098600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7351907900000000,  0.1315538200000000,  0.7785030600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7513817000000000,  0.4904473600000000,  0.4955411700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2486183000000000,  0.9904473600000000,  0.0044588300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9509923700000000,  0.7611537200000000,  0.0367098600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6880122400000001,  0.8117606700000000,  0.8659363000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1787153600000000,  0.5950268000000000,  0.9426677500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.7862232700000000,  0.4521416700000000,  0.8321203100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.2486183000000000,  0.5095526400000000,  0.5044588300000000 ]
  mass: 15.999400
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