Materials id 554736 / CaB2(H6O5)2 / P2/c (13)

Phonon band structure

../../_images/mp-554736-band.png

Phonon DOS

../../_images/mp-554736-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554736-tprops.png

POSCAR.yaml

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

lattice:
- [     7.7846695300000004,     0.0000000000000000,     0.0110961800000000 ] # a
- [     0.0000000000000000,     6.4145765299999997,     0.0000000000000000 ] # b
- [    -1.9154333699999999,     0.0000000000000000,     7.5419612400000000 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.0000000000000000,  0.0318939800000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.0000000000000000,  0.9681060200000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: B  # 3
  coordinates: [  0.1892555200000000,  0.7213843900000000,  0.0703213000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.8107444800000000,  0.2786156100000000,  0.9296787000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.8107444800000000,  0.7213843900000000,  0.4296787000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1892555200000000,  0.2786156100000000,  0.5703213000000000 ]
  mass: 10.811000
- symbol: H  # 7
  coordinates: [  0.6392519000000000,  0.3272394100000000,  0.4249995500000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.6255765300000000,  0.0787683400000000,  0.3981727700000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.3744234700000000,  0.0787683400000000,  0.1018272300000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.3744234700000000,  0.9212316600000000,  0.6018272300000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.3607481000000000,  0.6727605900000000,  0.5750004500000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.6318066200000000,  0.7709272000000000,  0.5832137800000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.6586998300000000,  0.8381275100000000,  0.1828468100000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.3607481000000000,  0.3272394100000000,  0.0750004500000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.6255765300000000,  0.9212316600000000,  0.8981727700000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.2236971800000000,  0.5427284000000000,  0.7518103900000001 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.3681933800000000,  0.7709272000000000,  0.9167862200000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.3413001700000000,  0.1618724900000000,  0.8171531900000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.6586998300000000,  0.1618724900000000,  0.6828468100000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.9141269500000000,  0.6541977700000000,  0.9825827800000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.3681933800000000,  0.2290728000000000,  0.4167862200000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.7763028199999999,  0.5427284000000000,  0.7481896099999999 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.3413001700000000,  0.8381275100000000,  0.3171531900000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.7763028199999999,  0.4572716000000000,  0.2481896100000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.0858730500000000,  0.3458022300000000,  0.0174172200000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.6318066200000000,  0.2290728000000000,  0.0832137800000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.9141269500000000,  0.3458022300000000,  0.4825827800000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.2236971800000000,  0.4572716000000000,  0.2518103900000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.6392519000000000,  0.6727605900000000,  0.9249995500000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.0858730500000000,  0.6541977700000000,  0.5174172200000000 ]
  mass: 1.007940
- symbol: O  # 31
  coordinates: [  0.2366490600000000,  0.2571019400000000,  0.3989464400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0032494000000000,  0.2280118200000000,  0.9661311000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5813163200000000,  0.8013685300000000,  0.9602277500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2366490600000000,  0.7428980600000000,  0.8989464400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9967506000000000,  0.2280118200000000,  0.5338689000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7633509400000000,  0.2571019400000000,  0.1010535600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2308325700000000,  0.5064934600000000,  0.1312976500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0032494000000000,  0.7719881800000000,  0.4661311000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2771376500000000,  0.8840495300000000,  0.1947177700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7691674300000000,  0.4935065400000000,  0.8687023500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4186836800000000,  0.8013685300000000,  0.5397722500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4186836800000000,  0.1986314700000000,  0.0397722500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7228623500000000,  0.8840495300000000,  0.3052822300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2771376500000000,  0.1159504700000000,  0.6947177700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7691674300000000,  0.5064934600000000,  0.3687023500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2308325700000000,  0.4935065400000000,  0.6312976500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5813163200000000,  0.1986314700000000,  0.4602277500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7633509400000000,  0.7428980600000000,  0.6010535600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7228623500000000,  0.1159504700000000,  0.8052822300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9967506000000000,  0.7719881800000000,  0.0338689000000000 ]
  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

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