Materials id 5403 / Rb2TiO3 / bdt

Phonon band structure

../../_images/mp-5403-band.png

Phonon DOS

../../_images/mp-5403-dos.png

Thermal properties at constant volume

../../_images/mp-5403-tprops.png

POSCAR.yaml

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

lattice:
- [     6.0094502399999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.9415653099999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.3397953099999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7500000000000000,  0.7755429400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2500000000000000,  0.7244570600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7500000000000000,  0.7244570600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2500000000000000,  0.7755429400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0000000000000000,  0.6006016300000000,  0.8630145100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5000000000000000,  0.8993983700000000,  0.1369854900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0000000000000000,  0.8993983700000000,  0.3630145100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5000000000000000,  0.8316631700000000,  0.5622876999999999 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0000000000000000,  0.8316631700000000,  0.9377123000000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5000000000000000,  0.6683368300000000,  0.0622877000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.6683368300000000,  0.4377123000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5000000000000000,  0.6006016300000000,  0.6369854900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2500000000000000,  0.2755429400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7500000000000000,  0.2244570600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2500000000000000,  0.2244570600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7500000000000000,  0.2755429400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5000000000000000,  0.1006016300000000,  0.8630145100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0000000000000000,  0.3993983700000000,  0.1369854900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5000000000000000,  0.3993983700000000,  0.3630145100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0000000000000000,  0.3316631700000000,  0.5622876999999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5000000000000000,  0.3316631700000000,  0.9377123000000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0000000000000000,  0.1683368300000000,  0.0622877000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5000000000000000,  0.1683368300000000,  0.4377123000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0000000000000000,  0.1006016300000000,  0.6369854900000000 ]
  mass: 15.999400
- symbol: Ti # 25
  coordinates: [  0.5000000000000000,  0.7445609900000000,  0.6699342600000000 ]
  mass: 47.867000
- symbol: Ti # 26
  coordinates: [  0.5000000000000000,  0.7554390100000000,  0.1699342600000000 ]
  mass: 47.867000
- symbol: Ti # 27
  coordinates: [  0.0000000000000000,  0.7554390100000000,  0.3300657400000000 ]
  mass: 47.867000
- symbol: Ti # 28
  coordinates: [  0.0000000000000000,  0.7445609900000000,  0.8300657400000000 ]
  mass: 47.867000
- symbol: Ti # 29
  coordinates: [  0.0000000000000000,  0.2445609900000000,  0.6699342600000000 ]
  mass: 47.867000
- symbol: Ti # 30
  coordinates: [  0.0000000000000000,  0.2554390100000000,  0.1699342600000000 ]
  mass: 47.867000
- symbol: Ti # 31
  coordinates: [  0.5000000000000000,  0.2554390100000000,  0.3300657400000000 ]
  mass: 47.867000
- symbol: Ti # 32
  coordinates: [  0.5000000000000000,  0.2445609900000000,  0.8300657400000000 ]
  mass: 47.867000
- symbol: Rb # 33
  coordinates: [  0.0000000000000000,  0.6325170900000000,  0.0741334100000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.5000000000000000,  0.6325170900000000,  0.4258665900000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.0000000000000000,  0.8674829100000000,  0.5741334100000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.5000000000000000,  0.8674829100000000,  0.9258665900000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.0000000000000000,  0.5577088300000000,  0.6370281100000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.5000000000000000,  0.9422911700000000,  0.3629718900000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.0000000000000000,  0.9422911700000000,  0.1370281100000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.5000000000000000,  0.5577088300000000,  0.8629718900000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.5000000000000000,  0.1325170900000000,  0.0741334100000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.0000000000000000,  0.1325170900000000,  0.4258665900000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.5000000000000000,  0.3674829100000000,  0.5741334100000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.0000000000000000,  0.3674829100000000,  0.9258665900000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.5000000000000000,  0.0577088300000000,  0.6370281100000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.0000000000000000,  0.4422911700000000,  0.3629718900000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.5000000000000000,  0.4422911700000000,  0.1370281100000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.0000000000000000,  0.0577088300000000,  0.8629718900000000 ]
  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

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