Materials id 6394 / RbTiAsO5 / Pna2_1 (33)

Phonon band structure

../../_images/mp-6394-band.png

Phonon DOS

../../_images/mp-6394-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6394-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2876644400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.6980733600000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.7685153899999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2435688600000000,  0.4629162300000000,  0.0890056300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7564311400000000,  0.5370837700000000,  0.5890056299999999 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7435688600000000,  0.0370837700000000,  0.0890056300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2564311400000000,  0.9629162300000000,  0.5890056299999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2416773200000000,  0.5423693200000000,  0.8437977000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7583226800000000,  0.4576306800000000,  0.3437977000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7416773200000000,  0.9576306800000000,  0.8437977000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2583226800000000,  0.0423693200000000,  0.3437977000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3935211800000000,  0.7075281900000000,  0.9990841000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6064788200000000,  0.2924718100000000,  0.4990841000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8935211800000000,  0.7924718100000000,  0.9990841000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1064788200000000,  0.2075281900000000,  0.4990841000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3915728200000000,  0.3048489400000000,  0.9305326300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6084271800000000,  0.6951510600000000,  0.4305326300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8915728200000000,  0.1951510600000000,  0.9305326300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8994859200000000,  0.1798368500000000,  0.2423043600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1084271800000000,  0.8048489400000000,  0.4305326300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7174961600000000,  0.9353534700000000,  0.5894689300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7825038400000000,  0.4353534700000000,  0.0894689300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2174961600000000,  0.5646465300000000,  0.5894689300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2170976500000000,  0.4481693300000000,  0.3403301900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7829023500000000,  0.5518306700000000,  0.8403301900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7170976500000000,  0.0518306700000000,  0.3403301900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2829023500000000,  0.9481693300000000,  0.8403301900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4867421400000000,  0.9945885000000000,  0.8364264400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5132578600000000,  0.0054115000000000,  0.3364264400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9867421400000000,  0.5054115000000000,  0.8364264400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0132578600000000,  0.4945885000000000,  0.3364264400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5100355300000000,  0.9647312200000000,  0.5854099800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4899644700000000,  0.0352687800000000,  0.0854099800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0100355300000000,  0.5352687800000000,  0.5854099800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9899644700000000,  0.4647312200000000,  0.0854099800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3949289000000000,  0.6884622200000000,  0.6975609699999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6050711000000000,  0.3115377800000000,  0.1975609700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8949289000000000,  0.8115377800000000,  0.6975609699999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1050711000000000,  0.1884622200000000,  0.1975609700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6005140800000000,  0.6798368500000000,  0.7423043600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3994859200000000,  0.3201631500000000,  0.2423043600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1005140800000000,  0.8201631500000000,  0.7423043600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2825038400000000,  0.0646465300000000,  0.0894689300000000 ]
  mass: 15.999400
- symbol: Ti # 41
  coordinates: [  0.1275738800000000,  0.5044629300000000,  0.4731643800000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.3724261200000000,  0.0044629300000000,  0.9731643800000001 ]
  mass: 47.867000
- symbol: Ti # 43
  coordinates: [  0.6275738800000000,  0.9955370700000000,  0.4731643800000000 ]
  mass: 47.867000
- symbol: Ti # 44
  coordinates: [  0.8724261200000000,  0.4955370700000000,  0.9731643800000001 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.2468131200000000,  0.7633071700000000,  0.7241514400000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.7531868800000000,  0.2366928300000000,  0.2241514400000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.7468131200000000,  0.7366928300000000,  0.7241514400000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.2531868800000000,  0.2633071700000000,  0.2241514400000000 ]
  mass: 47.867000
- symbol: As # 49
  coordinates: [  0.3210465000000000,  0.5069338500000000,  0.9667262000000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.5007580300000000,  0.1679147700000000,  0.2191997500000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.9992419700000000,  0.6679147700000000,  0.7191997500000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.0007580300000000,  0.3320852300000000,  0.2191997500000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.4992419700000000,  0.8320852300000000,  0.7191997500000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.1789535000000000,  0.0069338500000000,  0.4667262000000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.8210465000000000,  0.9930661500000000,  0.9667262000000000 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.6789535000000000,  0.4930661500000000,  0.4667262000000000 ]
  mass: 74.921600
- symbol: Rb # 57
  coordinates: [  0.3892507400000000,  0.6922127600000000,  0.4072544900000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.6107492600000000,  0.3077872400000000,  0.9072544900000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.8892507400000000,  0.8077872400000000,  0.4072544900000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.1107492600000000,  0.1922127600000000,  0.9072544900000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.1196738500000000,  0.7813599900000000,  0.1558828200000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.8803261500000000,  0.2186400100000000,  0.6558828200000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.6196738500000000,  0.7186400100000000,  0.1558828200000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.3803261500000000,  0.2813599900000000,  0.6558828200000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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