Materials id 18575 / Nb2Zn3O8 / C2/c (15)

Phonon band structure

../../_images/mp-18575-band.png

Phonon DOS

../../_images/mp-18575-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18575-tprops.png

POSCAR.yaml

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

lattice:
- [    19.0756742000000017,     0.0000000000000000,    -0.0034072200000000 ] # a
- [     0.0000000000000000,     5.9058954699999999,     0.0000000000000000 ] # b
- [    -0.0138109900000000,     0.0000000000000000,     5.1983423899999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0580548800000000,  0.6222099700000000,  0.9164170900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4419451200000000,  0.1222099700000000,  0.5835829100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4419451200000000,  0.8777900300000000,  0.0835829100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0580548800000000,  0.3777900300000000,  0.4164170900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4310498400000000,  0.6153110300000000,  0.5795296900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0689501600000000,  0.1153110300000000,  0.9204703100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0689501600000000,  0.8846889700000000,  0.4204703100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4310498400000000,  0.3846889700000000,  0.0795296900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1929612700000000,  0.6426777600000000,  0.6279659500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3070387300000000,  0.1426777600000000,  0.8720340500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3190504200000000,  0.3989703100000000,  0.4444984800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1809495800000000,  0.8989703100000001,  0.0555015200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1809495800000000,  0.1010296900000000,  0.5555015200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3190504200000000,  0.6010296899999999,  0.9444984800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1929612700000000,  0.3573222400000000,  0.1279659500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3070387300000000,  0.8573222400000000,  0.3720340500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5580548800000000,  0.1222099700000000,  0.9164170900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9419451200000000,  0.6222099700000000,  0.5835829100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9419451200000000,  0.3777900300000000,  0.0835829100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5580548800000000,  0.8777900300000000,  0.4164170900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9310498400000000,  0.1153110300000000,  0.5795296900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5689501600000000,  0.6153110300000000,  0.9204703100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5689501600000000,  0.3846889700000000,  0.4204703100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9310498400000000,  0.8846889700000000,  0.0795296900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6929612700000000,  0.1426777600000000,  0.6279659500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8070387300000000,  0.6426777600000000,  0.8720340500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8190504199999999,  0.8989703100000001,  0.4444984800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6809495800000001,  0.3989703100000000,  0.0555015200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6809495800000001,  0.6010296899999999,  0.5555015200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8190504199999999,  0.1010296900000000,  0.9444984800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6929612700000000,  0.8573222400000000,  0.1279659500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8070387300000000,  0.3573222400000000,  0.3720340500000000 ]
  mass: 15.999400
- symbol: Zn # 33
  coordinates: [  0.0000000000000000,  0.6516990800000000,  0.2500000000000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.0000000000000000,  0.3483009200000000,  0.7500000000000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.2780345700000000,  0.1542906700000000,  0.2413703700000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.2219654300000000,  0.6542906700000000,  0.2586296300000000 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.2780345700000000,  0.8457093300000000,  0.7413703699999999 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.2219654300000000,  0.3457093300000000,  0.7586296300000001 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.5000000000000000,  0.1516990800000000,  0.2500000000000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.5000000000000000,  0.8483009200000000,  0.7500000000000000 ]
  mass: 65.409000
- symbol: Zn # 41
  coordinates: [  0.7780345700000000,  0.6542906700000000,  0.2413703700000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.7219654300000000,  0.1542906700000000,  0.2586296300000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.7780345700000000,  0.3457093300000000,  0.7413703699999999 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.7219654300000000,  0.8457093300000000,  0.7586296300000001 ]
  mass: 65.409000
- symbol: Nb # 45
  coordinates: [  0.1144351300000000,  0.1646656400000000,  0.2597394800000000 ]
  mass: 92.906380
- symbol: Nb # 46
  coordinates: [  0.3855648700000000,  0.6646656399999999,  0.2402605200000000 ]
  mass: 92.906380
- symbol: Nb # 47
  coordinates: [  0.3855648700000000,  0.3353343600000000,  0.7402605200000000 ]
  mass: 92.906380
- symbol: Nb # 48
  coordinates: [  0.1144351300000000,  0.8353343600000001,  0.7597394800000000 ]
  mass: 92.906380
- symbol: Nb # 49
  coordinates: [  0.6144351300000001,  0.6646656399999999,  0.2597394800000000 ]
  mass: 92.906380
- symbol: Nb # 50
  coordinates: [  0.8855648699999999,  0.1646656400000000,  0.2402605200000000 ]
  mass: 92.906380
- symbol: Nb # 51
  coordinates: [  0.8855648699999999,  0.8353343600000001,  0.7402605200000000 ]
  mass: 92.906380
- symbol: Nb # 52
  coordinates: [  0.6144351300000001,  0.3353343600000000,  0.7597394800000000 ]
  mass: 92.906380
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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