Materials id 23897 / Rb3H(SeO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-23897-band.png

Phonon DOS

../../_images/mp-23897-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23897-tprops.png

POSCAR.yaml

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

lattice:
- [    15.5684447800000001,     0.0000000000000000,    -0.0518267100000000 ] # a
- [     0.0000000000000000,     6.1520480299999996,     0.0000000000000000 ] # b
- [    -2.3796407799999999,     0.0000000000000000,    10.2054824400000008 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.1272754000000000,  0.4510071000000000,  0.8872313900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3727246000000000,  0.9510071000000000,  0.6127686100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3727246000000000,  0.0489929000000000,  0.1127686100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1272754000000000,  0.5489929000000000,  0.3872313900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1555769900000000,  0.2402438400000000,  0.1248458000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3444230100000000,  0.7402438400000000,  0.3751542000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3444230100000000,  0.2597561600000000,  0.8751542000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1555769900000000,  0.7597561600000000,  0.6248458000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1582063900000000,  0.9898317000000000,  0.4013104300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3417936100000000,  0.4898317000000000,  0.0986895700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3417936100000000,  0.5101683000000000,  0.5986895700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1582063900000000,  0.0101683000000000,  0.9013104300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0054883200000000,  0.8304669800000000,  0.4420264300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4945116800000000,  0.3304669800000000,  0.0579735700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4945116800000000,  0.6695330200000000,  0.5579735700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0054883200000000,  0.1695330200000000,  0.9420264300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6272754000000000,  0.9510071000000000,  0.8872313900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8727246000000000,  0.4510071000000000,  0.6127686100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8727246000000000,  0.5489929000000000,  0.1127686100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6272754000000000,  0.0489929000000000,  0.3872313900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6555769900000000,  0.7402438400000000,  0.1248458000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8444230100000000,  0.2402438400000000,  0.3751542000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8444230100000000,  0.7597561600000000,  0.8751542000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6555769900000000,  0.2597561600000000,  0.6248458000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6582063900000000,  0.4898317000000000,  0.4013104300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8417936100000000,  0.9898317000000000,  0.0986895700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8417936100000000,  0.0101683000000000,  0.5986895700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6582063900000000,  0.5101683000000000,  0.9013104300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5054883200000000,  0.3304669800000000,  0.4420264300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9945116800000000,  0.8304669800000000,  0.0579735700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9945116800000000,  0.1695330200000000,  0.5579735700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5054883200000000,  0.6695330200000000,  0.9420264300000000 ]
  mass: 15.999400
- symbol: Se # 37
  coordinates: [  0.1169567900000000,  0.2220689600000000,  0.9641011700000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.3830432100000000,  0.7220689600000000,  0.5358988300000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.3830432100000000,  0.2779310400000000,  0.0358988300000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.1169567900000000,  0.7779310400000000,  0.4641011700000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.6169567900000000,  0.7220689600000000,  0.9641011700000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.8830432100000000,  0.2220689600000000,  0.5358988300000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.8830432100000000,  0.7779310400000000,  0.0358988300000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.6169567900000000,  0.2779310400000000,  0.4641011700000000 ]
  mass: 78.960000
- symbol: Rb # 45
  coordinates: [  0.1910864700000000,  0.7269614599999999,  0.1518128500000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.3089135300000000,  0.2269614600000000,  0.3481871500000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.3089135300000000,  0.7730385400000001,  0.8481871500000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.1910864700000000,  0.2730385400000000,  0.6518128500000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.0000000000000000,  0.7564036300000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.0000000000000000,  0.2435963700000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.6910864700000000,  0.2269614600000000,  0.1518128500000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.8089135300000000,  0.7269614599999999,  0.3481871500000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.8089135300000000,  0.2730385400000000,  0.8481871500000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.6910864700000000,  0.7730385400000001,  0.6518128500000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.5000000000000000,  0.2564036300000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.5000000000000000,  0.7435963700000000,  0.2500000000000000 ]
  mass: 85.467800
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