Materials id 13599 / NaSn2F5 / P4_2/nbc (133)

Phonon band structure

../../_images/mp-13599-band.png

Phonon DOS

../../_images/mp-13599-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13599-tprops.png

POSCAR.yaml

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

lattice:
- [     8.9508978100000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.9508978100000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.6986645599999992 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.8072886400000000,  0.3072886400000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.8472660300000000,  0.4125618500000000,  0.3840562000000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.0874381500000000,  0.6527339700000000,  0.6159438000000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.0874381500000000,  0.3472660300000000,  0.8840562000000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.9125618500000000,  0.6527339700000000,  0.8840562000000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.8472660300000000,  0.5874381500000000,  0.1159438000000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.1527339700000000,  0.4125618500000000,  0.1159438000000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.9125618500000000,  0.3472660300000000,  0.6159438000000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.3072886400000000,  0.8072886400000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.6927113600000000,  0.8072886400000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.3072886400000000,  0.1927113600000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.6927113600000000,  0.1927113600000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.1927113600000000,  0.6927113600000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.8072886400000000,  0.6927113600000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.1927113600000000,  0.3072886400000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.1527339700000000,  0.5874381500000000,  0.3840562000000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.3718912200000000,  0.7796835200000000,  0.2992491400000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.3718912200000000,  0.2203164800000000,  0.2007508600000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.6281087800000000,  0.7796835200000000,  0.2007508600000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.7203164800000000,  0.8718912200000000,  0.7992491400000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.2796835200000000,  0.1281087800000000,  0.7992491400000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.2796835200000000,  0.8718912200000000,  0.7007508600000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.6281087800000000,  0.2203164800000000,  0.2992491400000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.3472660300000000,  0.9125618500000000,  0.1159438000000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7796835200000000,  0.3718912200000000,  0.7992491400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.1281087800000000,  0.2796835200000000,  0.2992491400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.8718912200000000,  0.7203164800000000,  0.2992491400000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.7796835200000000,  0.6281087800000000,  0.7007508600000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.2203164800000000,  0.3718912200000000,  0.7007508600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.2203164800000000,  0.6281087800000000,  0.7992491400000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.8718912200000000,  0.2796835200000000,  0.2007508600000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.1281087800000000,  0.7203164800000000,  0.2007508600000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.5874381500000000,  0.1527339700000000,  0.8840562000000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.3472660300000000,  0.0874381500000000,  0.3840562000000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.6527339700000000,  0.9125618500000000,  0.3840562000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5874381500000000,  0.8472660300000000,  0.6159438000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.4125618500000000,  0.1527339700000000,  0.6159438000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.4125618500000000,  0.8472660300000000,  0.8840562000000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.6527339700000000,  0.0874381500000000,  0.1159438000000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.7203164800000000,  0.1281087800000000,  0.7007508600000000 ]
  mass: 18.998403
- symbol: Na # 41
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Sn # 49
  coordinates: [  0.6810403100000000,  0.6645014900000000,  0.8668370700000000 ]
  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.8354985100000000,  0.1810403100000000,  0.3668370700000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.3189596900000000,  0.6645014900000000,  0.6331629300000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.3189596900000000,  0.3354985100000000,  0.8668370700000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.1645014900000000,  0.8189596900000000,  0.3668370700000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.8354985100000000,  0.8189596900000000,  0.1331629300000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.1645014900000000,  0.1810403100000000,  0.1331629300000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.6810403100000000,  0.3354985100000000,  0.6331629300000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.3354985100000000,  0.6810403100000000,  0.1331629300000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.6645014900000000,  0.3189596900000000,  0.1331629300000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.1810403100000000,  0.8354985100000000,  0.8668370700000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.1810403100000000,  0.1645014900000000,  0.6331629300000000 ]
  mass: 118.710000
- symbol: Sn # 61
  coordinates: [  0.8189596900000000,  0.8354985100000000,  0.6331629300000000 ]
  mass: 118.710000
- symbol: Sn # 62
  coordinates: [  0.6645014900000000,  0.6810403100000000,  0.3668370700000000 ]
  mass: 118.710000
- symbol: Sn # 63
  coordinates: [  0.3354985100000000,  0.3189596900000000,  0.3668370700000000 ]
  mass: 118.710000
- symbol: Sn # 64
  coordinates: [  0.8189596900000000,  0.1645014900000000,  0.8668370700000000 ]
  mass: 118.710000
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