Materials id 13335 / Cd(BO2)2 / P6_3 (173)

Phonon band structure

../../_images/mp-13335-band.png

Phonon DOS

../../_images/mp-13335-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13335-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8852075100000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.4426037699999998,     7.6948154300000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.1778033499999996 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.8233039700000000,  0.1523610500000000,  0.6548044500000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.1523610500000000,  0.3290571000000000,  0.1548044500000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.6709429000000000,  0.8233039700000000,  0.1548044500000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3290571000000000,  0.1766960300000000,  0.6548044500000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.8476389500000000,  0.6709429000000000,  0.6548044500000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1766960300000000,  0.8476389500000000,  0.1548044500000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1530129600000000,  0.3272447100000000,  0.7684321200000001 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.3272447100000000,  0.1742317500000000,  0.2684321200000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2460863100000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7460863100000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6341874600000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1341874600000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.8469870400000000,  0.6727552900000000,  0.2684321200000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.6727552900000000,  0.8257682500000000,  0.7684321200000001 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1742317500000000,  0.8469870400000000,  0.7684321200000001 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8257682500000000,  0.1530129600000000,  0.2684321200000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.2921665700000000,  0.9939632200000000,  0.2802052700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2982033700000000,  0.2921665700000000,  0.7802052700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1895496800000000,  0.6929049200000000,  0.2057647200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6929049200000000,  0.5033552500000000,  0.7057647200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4966447500000000,  0.1895496800000000,  0.7057647200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5033552500000000,  0.8104503199999999,  0.2057647200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3070950800000000,  0.4966447500000000,  0.2057647200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8104503199999999,  0.3070950800000000,  0.7057647200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4391067300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9391067300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9079598800000001,  0.6694147900000000,  0.4621146200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6694147900000000,  0.7614549200000000,  0.9621146200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2385450800000000,  0.9079598800000001,  0.9621146200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7614549200000000,  0.0920401200000000,  0.4621146200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3305852100000000,  0.2385450800000000,  0.4621146200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0920401200000000,  0.3305852100000000,  0.9621146200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9965113700000000,  0.8147207500000000,  0.1712834500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8147207500000000,  0.8182093900000000,  0.6712834500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1817906100000000,  0.9965113700000000,  0.6712834500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8182093900000000,  0.0034886300000000,  0.1712834500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1852792500000000,  0.1817906100000000,  0.1712834500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0034886300000000,  0.1852792500000000,  0.6712834500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7928930000000000,  0.5076394900000000,  0.1683534000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5076394900000000,  0.7147464900000000,  0.6683534000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2852535100000000,  0.7928930000000000,  0.6683534000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7147464900000000,  0.2071070000000000,  0.1683534000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4923605100000000,  0.2852535100000000,  0.1683534000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2071070000000000,  0.4923605100000000,  0.6683534000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7017966300000000,  0.7078334300000000,  0.2802052700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7078334300000000,  0.0060367800000000,  0.7802052700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9939632200000000,  0.7017966300000000,  0.7802052700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0060367800000000,  0.2982033700000000,  0.2802052700000000 ]
  mass: 15.999400
- symbol: Cd # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9353395900000000 ]
  mass: 112.411000
- symbol: Cd # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4353395900000000 ]
  mass: 112.411000
- symbol: Cd # 51
  coordinates: [  0.9563367600000000,  0.4798143200000000,  0.9588042600000000 ]
  mass: 112.411000
- symbol: Cd # 52
  coordinates: [  0.4798143200000000,  0.5234775600000000,  0.4588042600000000 ]
  mass: 112.411000
- symbol: Cd # 53
  coordinates: [  0.4765224400000000,  0.9563367600000000,  0.4588042600000000 ]
  mass: 112.411000
- symbol: Cd # 54
  coordinates: [  0.5234775600000000,  0.0436632400000000,  0.9588042600000000 ]
  mass: 112.411000
- symbol: Cd # 55
  coordinates: [  0.5201856800000000,  0.4765224400000000,  0.9588042600000000 ]
  mass: 112.411000
- symbol: Cd # 56
  coordinates: [  0.0436632400000000,  0.5201856800000000,  0.4588042600000000 ]
  mass: 112.411000
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

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