Materials id 23781 / Rb3H(SO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-23781-band.png

Phonon DOS

../../_images/mp-23781-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23781-tprops.png

POSCAR.yaml

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

lattice:
- [    15.2227522099999995,     0.0000000000000000,    -0.0692301000000000 ] # a
- [     0.0000000000000000,     5.9437414600000000,     0.0000000000000000 ] # b
- [    -2.2359646099999999,     0.0000000000000000,     9.8917891400000002 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.3737047800000000,  0.5704124300000000,  0.1026575100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1262952200000000,  0.0704124300000000,  0.3973424900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1262952200000000,  0.9295875700000000,  0.8973424900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3737047800000000,  0.4295875700000000,  0.6026575100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3473298900000000,  0.7711336100000000,  0.8867993199999999 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1526701100000000,  0.2711336100000000,  0.6132006800000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1526701100000000,  0.7288663900000000,  0.1132006800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3473298900000000,  0.2288663900000000,  0.3867993200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4869848700000000,  0.1741814100000000,  0.5552511800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0130151300000000,  0.6741814100000000,  0.9447488200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0130151300000000,  0.3258185900000000,  0.4447488200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4869848700000000,  0.8258185900000000,  0.0552511800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3466002400000000,  0.0234240000000000,  0.5949264500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1533997600000000,  0.5234240000000000,  0.9050735500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1533997600000000,  0.4765760000000000,  0.4050735500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3466002400000000,  0.9765760000000000,  0.0949264500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8737047800000000,  0.0704124300000000,  0.1026575100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6262952200000000,  0.5704124300000000,  0.3973424900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6262952200000000,  0.4295875700000000,  0.8973424900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8737047800000000,  0.9295875700000000,  0.6026575100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8473298900000000,  0.2711336100000000,  0.8867993199999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6526701100000000,  0.7711336100000000,  0.6132006800000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6526701100000000,  0.2288663900000000,  0.1132006800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8473298900000000,  0.7288663900000000,  0.3867993200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9869848700000000,  0.6741814100000000,  0.5552511800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5130151300000000,  0.1741814100000000,  0.9447488200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5130151300000000,  0.8258185900000000,  0.4447488200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9869848700000000,  0.3258185900000000,  0.0552511800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8466002400000000,  0.5234240000000000,  0.5949264500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6533997600000000,  0.0234240000000000,  0.9050735500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6533997600000000,  0.9765760000000000,  0.4050735500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8466002400000000,  0.4765760000000000,  0.0949264500000000 ]
  mass: 15.999400
- symbol: S  # 37
  coordinates: [  0.3841257300000000,  0.7834322400000000,  0.0344869700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1158742700000000,  0.2834322400000000,  0.4655130300000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1158742700000000,  0.7165677600000000,  0.9655130300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3841257300000000,  0.2165677600000000,  0.5344869700000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.8841257300000001,  0.2834322400000000,  0.0344869700000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6158742699999999,  0.7834322400000000,  0.4655130300000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6158742699999999,  0.2165677600000000,  0.9655130300000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.8841257300000001,  0.7165677600000000,  0.5344869700000000 ]
  mass: 32.065000
- symbol: Rb # 45
  coordinates: [  0.1894946100000000,  0.7783868600000000,  0.6524859500000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.3105053900000000,  0.2783868600000000,  0.8475140500000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.3105053900000000,  0.7216131400000000,  0.3475140500000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.1894946100000000,  0.2216131400000000,  0.1524859500000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.0000000000000000,  0.7528065400000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.0000000000000000,  0.2471934600000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.6894946100000000,  0.2783868600000000,  0.6524859500000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.8105053900000000,  0.7783868600000000,  0.8475140500000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.8105053900000000,  0.2216131400000000,  0.3475140500000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.6894946100000000,  0.7216131400000000,  0.1524859500000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.5000000000000000,  0.2528065400000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.5000000000000000,  0.7471934600000000,  0.7500000000000000 ]
  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