Materials id 557006 / Na2SbSO4F3 / Cmce (64)

Phonon band structure

../../_images/mp-557006-band.png

Phonon DOS

../../_images/mp-557006-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557006-tprops.png

POSCAR.yaml

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

lattice:
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- [     0.0000000000000000,     7.1519767999999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.0753708700000004 ] # c
points:
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  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.3828713300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.2500000000000000,  0.2834636700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1171286700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3828713300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 6
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  mass: 22.989769
- symbol: Na # 7
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  mass: 22.989769
- symbol: Na # 8
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- symbol: Na # 9
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  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.8828713300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7500000000000000,  0.7834636699999999,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.6171286700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8828713300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.7500000000000000,  0.2834636700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.7500000000000000,  0.2165363300000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.6171286700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Sb # 17
  coordinates: [  0.0000000000000000,  0.1070693000000000,  0.6671613800000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.0000000000000000,  0.3929307000000000,  0.1671613800000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.0000000000000000,  0.8929307000000000,  0.3328386200000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.0000000000000000,  0.6070693000000000,  0.8328386200000000 ]
  mass: 121.760000
- symbol: Sb # 21
  coordinates: [  0.5000000000000000,  0.6070693000000000,  0.6671613800000000 ]
  mass: 121.760000
- symbol: Sb # 22
  coordinates: [  0.5000000000000000,  0.8929307000000000,  0.1671613800000000 ]
  mass: 121.760000
- symbol: Sb # 23
  coordinates: [  0.5000000000000000,  0.3929307000000000,  0.3328386200000000 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.5000000000000000,  0.1070693000000000,  0.8328386200000000 ]
  mass: 121.760000
- symbol: S  # 25
  coordinates: [  0.1812680200000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1812680200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.3187319800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.3187319800000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.6812680200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.6812680200000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.8187319800000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.8187319800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: O  # 33
  coordinates: [  0.2379683900000000,  0.0386007800000000,  0.3937320300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2620316100000000,  0.5386007800000000,  0.3937320300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1221965800000000,  0.8359023799999999,  0.4738768800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3778034200000000,  0.1640976200000000,  0.9738768799999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2379683900000000,  0.4613992200000000,  0.8937320300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2379683900000000,  0.9613992200000000,  0.6062679700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2620316100000000,  0.9613992200000000,  0.8937320300000000 ]
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- symbol: O  # 40
  coordinates: [  0.2379683900000000,  0.5386007800000000,  0.1062679700000000 ]
  mass: 15.999400
- symbol: O  # 41
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  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3778034200000000,  0.6640976200000001,  0.5261231200000001 ]
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- symbol: O  # 43
  coordinates: [  0.3778034200000000,  0.3359023800000000,  0.4738768800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2620316100000000,  0.0386007800000000,  0.1062679700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1221965800000000,  0.3359023800000000,  0.0261231200000000 ]
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- symbol: O  # 46
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- symbol: O  # 52
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- symbol: O  # 53
  coordinates: [  0.7379683900000000,  0.9613992200000000,  0.8937320300000000 ]
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- symbol: O  # 54
  coordinates: [  0.7379683900000000,  0.4613992200000000,  0.6062679700000000 ]
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- symbol: O  # 55
  coordinates: [  0.7620316100000000,  0.4613992200000000,  0.8937320300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7379683900000000,  0.0386007800000000,  0.1062679700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6221965800000000,  0.1640976200000000,  0.9738768799999999 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8778034200000000,  0.1640976200000000,  0.5261231200000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8778034200000000,  0.8359023799999999,  0.4738768800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7620316100000000,  0.5386007800000000,  0.1062679700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6221965800000000,  0.8359023799999999,  0.0261231200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8778034200000000,  0.3359023800000000,  0.0261231200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.7620316100000000,  0.9613992200000000,  0.6062679700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6221965800000000,  0.6640976200000001,  0.5261231200000001 ]
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- symbol: F  # 65
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  mass: 18.998403
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

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