Materials id 557181 / K3Na3(NO4)2 / Pbcn (60)

Phonon band structure

../../_images/mp-557181-band.png

Phonon DOS

../../_images/mp-557181-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557181-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2959465799999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    16.0922528000000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.0293912199999999 ] # c
points:
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  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2935648300000000,  0.6333690300000000,  0.9137030200000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0000000000000000,  0.5102983600000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.0000000000000000,  0.4897016400000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5000000000000000,  0.0102983600000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.5000000000000000,  0.9897016400000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.7935648300000000,  0.1333690300000000,  0.5862969800000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.7064351700000000,  0.6333690300000000,  0.5862969800000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.7935648300000000,  0.8666309700000000,  0.0862969800000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.2064351700000000,  0.8666309700000000,  0.4137030200000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.2064351700000000,  0.1333690300000000,  0.9137030200000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.2935648300000000,  0.3666309700000000,  0.4137030200000000 ]
  mass: 39.098300
- symbol: Na # 13
  coordinates: [  0.0000000000000000,  0.2930666200000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.0000000000000000,  0.0302920100000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5000000000000000,  0.2576139000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.0000000000000000,  0.7576139000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.0000000000000000,  0.7069333799999999,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.5000000000000000,  0.7423861000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.0000000000000000,  0.9697079900000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.5000000000000000,  0.7930666200000001,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.5000000000000000,  0.4697079900000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.0000000000000000,  0.2423861000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.5000000000000000,  0.5302920100000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.5000000000000000,  0.2069333800000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: N  # 25
  coordinates: [  0.7394164100000000,  0.6306527800000000,  0.0169378100000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.7394164100000000,  0.3693472200000000,  0.5169378100000001 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.7605835900000000,  0.8693472200000000,  0.5169378100000001 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.7605835900000000,  0.1306527800000000,  0.0169378100000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.2605835900000000,  0.6306527800000000,  0.4830621900000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.2394164100000000,  0.1306527800000000,  0.4830621900000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.2605835900000000,  0.3693472200000000,  0.9830621899999999 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.2394164100000000,  0.8693472200000000,  0.9830621899999999 ]
  mass: 14.006700
- symbol: O  # 33
  coordinates: [  0.0796012200000000,  0.6348377600000000,  0.5412068300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1445028100000000,  0.8010022700000000,  0.0506595200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6445028100000000,  0.6989977300000000,  0.9493404800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4203987800000000,  0.1348377600000000,  0.5412068300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3554971900000000,  0.6989977300000000,  0.5506595200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3554971900000000,  0.3010022700000000,  0.0506595200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6445028100000000,  0.3010022700000000,  0.4493404800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2691659900000000,  0.3688968200000000,  0.7847721700000000 ]
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- symbol: O  # 41
  coordinates: [  0.9203987800000000,  0.6348377600000000,  0.9587931700000000 ]
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- symbol: O  # 42
  coordinates: [  0.7308340100000000,  0.3688968200000000,  0.7152278300000000 ]
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- symbol: O  # 43
  coordinates: [  0.9203987800000000,  0.3651622400000000,  0.4587931700000000 ]
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- symbol: O  # 44
  coordinates: [  0.6611709900000000,  0.5572288000000000,  0.9506865500000000 ]
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  coordinates: [  0.8388290100000000,  0.9427712000000000,  0.4506865500000000 ]
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  coordinates: [  0.8554971900000000,  0.8010022700000000,  0.4493404800000000 ]
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  coordinates: [  0.6611709900000000,  0.4427712000000000,  0.4506865500000000 ]
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  coordinates: [  0.8554971900000000,  0.1989977300000000,  0.9493404800000000 ]
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- symbol: O  # 53
  coordinates: [  0.7691659900000000,  0.8688968200000000,  0.7152278300000000 ]
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  coordinates: [  0.5796012200000000,  0.8651622400000000,  0.4587931700000000 ]
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  coordinates: [  0.5796012200000000,  0.1348377600000000,  0.9587931700000000 ]
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- symbol: O  # 56
  coordinates: [  0.2308340100000000,  0.8688968200000000,  0.7847721700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4203987800000000,  0.8651622400000000,  0.0412068300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7691659900000000,  0.1311031800000000,  0.2152278300000000 ]
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- symbol: O  # 59
  coordinates: [  0.3388290100000000,  0.5572288000000000,  0.5493134500000000 ]
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- symbol: O  # 60
  coordinates: [  0.1445028100000000,  0.1989977300000000,  0.5506595200000000 ]
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- symbol: O  # 61
  coordinates: [  0.2691659900000000,  0.6311031800000000,  0.2847721700000000 ]
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- symbol: O  # 62
  coordinates: [  0.7308340100000000,  0.6311031800000000,  0.2152278300000000 ]
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- symbol: O  # 63
  coordinates: [  0.3388290100000000,  0.4427712000000000,  0.0493134500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0796012200000000,  0.3651622400000000,  0.0412068300000000 ]
  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
- 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