Materials id 558373 / PrNb3O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-558373-band.png

Phonon DOS

../../_images/mp-558373-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558373-tprops.png

POSCAR.yaml

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

lattice:
- [     5.3899628399999999,     0.0000000000000000,    -0.0034028800000000 ] # a
- [     0.0000000000000000,     7.6375653799999998,     0.0000000000000000 ] # b
- [    -0.5951332600000000,     0.0000000000000000,    16.4803243399999992 ] # c
points:
- symbol: Pr # 1
  coordinates: [  0.0334195100000000,  0.7500063000000000,  0.4674361100000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.9665804900000000,  0.2500063000000000,  0.0325638900000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.0334195100000000,  0.7499937000000000,  0.9674361100000000 ]
  mass: 140.907650
- symbol: Pr # 4
  coordinates: [  0.9665804900000000,  0.2499937000000000,  0.5325638900000000 ]
  mass: 140.907650
- symbol: Nb # 5
  coordinates: [  0.0083648500000000,  0.5267410600000000,  0.2487069300000000 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.0083648500000000,  0.9732589400000000,  0.7487069300000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.4719448000000000,  0.5141989100000000,  0.5998234500000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.5229162800000000,  0.0020267000000000,  0.3999646500000000 ]
  mass: 92.906380
- symbol: Nb # 9
  coordinates: [  0.5229162800000000,  0.4979733000000000,  0.8999646500000000 ]
  mass: 92.906380
- symbol: Nb # 10
  coordinates: [  0.4770837200000000,  0.5020267000000000,  0.1000353500000000 ]
  mass: 92.906380
- symbol: Nb # 11
  coordinates: [  0.9916351500000000,  0.4732589400000000,  0.7512930700000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.4719448000000000,  0.9858010900000000,  0.0998234500000000 ]
  mass: 92.906380
- symbol: Nb # 13
  coordinates: [  0.9916351500000000,  0.0267410600000000,  0.2512930700000000 ]
  mass: 92.906380
- symbol: Nb # 14
  coordinates: [  0.4770837200000000,  0.9979733000000000,  0.6000353500000000 ]
  mass: 92.906380
- symbol: Nb # 15
  coordinates: [  0.5280551999999999,  0.0141989100000000,  0.9001765500000000 ]
  mass: 92.906380
- symbol: Nb # 16
  coordinates: [  0.5280551999999999,  0.4858010900000000,  0.4001765500000000 ]
  mass: 92.906380
- symbol: O  # 17
  coordinates: [  0.8490291800000000,  0.5619679500000000,  0.3569907100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7365990200000000,  0.9619683900000000,  0.5173335400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2637972800000000,  0.0368713700000000,  0.9829451700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1509708200000000,  0.4380320500000000,  0.6430092900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8490291800000000,  0.9380320500000000,  0.8569907100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3476608400000000,  0.7513642200000000,  0.5800778599999999 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1472111900000000,  0.0560517600000000,  0.6428140300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3223351600000000,  0.4456188700000000,  0.8094417400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5591986500000000,  0.2500437400000000,  0.0949376200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4408013500000000,  0.7500437400000000,  0.4050623800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7362027200000000,  0.5368713700000000,  0.5170548300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0986062300000000,  0.7560691899999999,  0.2404286900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6523391600000000,  0.2486357800000000,  0.4199221400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4408013500000000,  0.7499562600000000,  0.9050623800000001 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6523391600000000,  0.2513642200000000,  0.9199221400000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1472111900000000,  0.4439482400000000,  0.1428140300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3223351600000000,  0.0543811300000000,  0.3094417400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2637972800000000,  0.4631286300000000,  0.4829451700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6776648400000000,  0.5543811300000000,  0.1905582600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7362027200000000,  0.9631286300000000,  0.0170548300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8527888100000000,  0.9439482400000000,  0.3571859700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7365990200000000,  0.5380316100000000,  0.0173335400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2634009800000000,  0.4619683900000000,  0.9826664600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6811982100000000,  0.9487787400000000,  0.1897784700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3476608400000000,  0.7486357800000000,  0.0800778600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8527888100000000,  0.5560517600000000,  0.8571859700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9013937700000000,  0.2560691900000000,  0.2595713100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3188017900000000,  0.0512212600000000,  0.8102215300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6776648400000000,  0.9456188700000000,  0.6905582600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9013937700000000,  0.2439308100000000,  0.7595713100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6811982100000000,  0.5512212600000000,  0.6897784700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3188017900000000,  0.4487787400000000,  0.3102215300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0986062300000000,  0.7439308100000001,  0.7404286900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1509708200000000,  0.0619679500000000,  0.1430092900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5591986500000000,  0.2499562600000000,  0.5949376199999999 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2634009800000000,  0.0380316100000000,  0.4826664600000000 ]
  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
- 51
- 52

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.

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