Materials id 16961 / Na6Si2Se7 / C2/c (15)

Phonon band structure

../../_images/mp-16961-band.png

Phonon DOS

../../_images/mp-16961-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16961-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2877892000000006,     0.0000000000000000,     0.0157083600000000 ] # a
- [     0.0000000000000000,    10.7799243100000002,     0.0000000000000000 ] # b
- [    -3.9421127500000002,     0.0000000000000000,    15.1984598399999999 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5000000000000000,  0.9163018600000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.5000000000000000,  0.0836981400000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6223512200000000,  0.3545379700000000,  0.5745167500000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3776487800000000,  0.3545379700000000,  0.9254832500000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3776487800000000,  0.6454620300000000,  0.4254832500000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6223512200000000,  0.6454620300000000,  0.0745167500000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.7273487100000000,  0.2196727400000000,  0.8587982700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.2726512900000000,  0.2196727400000000,  0.6412017300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.2726512900000000,  0.7803272600000000,  0.1412017300000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.7273487100000000,  0.7803272600000000,  0.3587982700000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.0000000000000000,  0.4163018600000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.0000000000000000,  0.5836981400000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.1223512200000000,  0.8545379700000000,  0.5745167500000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.8776487800000000,  0.8545379700000000,  0.9254832500000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.8776487800000000,  0.1454620300000000,  0.4254832500000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.1223512200000000,  0.1454620300000000,  0.0745167500000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.2273487100000000,  0.7196727400000000,  0.8587982700000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.7726512900000000,  0.7196727400000000,  0.6412017300000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.7726512900000000,  0.2803272600000000,  0.1412017300000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.2273487100000000,  0.2803272600000000,  0.3587982700000000 ]
  mass: 22.989769
- symbol: Si # 25
  coordinates: [  0.8431888400000001,  0.0799668800000000,  0.6395832700000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.1568111600000000,  0.0799668800000000,  0.8604167300000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.8431888400000001,  0.9200331200000000,  0.1395832700000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.1568111600000000,  0.9200331200000000,  0.3604167300000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.3431888400000000,  0.5799668800000000,  0.6395832700000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.6568111599999999,  0.5799668800000000,  0.8604167300000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.3431888400000000,  0.4200331200000000,  0.1395832700000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.6568111599999999,  0.4200331200000000,  0.3604167300000000 ]
  mass: 28.085500
- symbol: Se # 33
  coordinates: [  0.5000000000000000,  0.4627115000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.5000000000000000,  0.5372884999999999,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.4481427400000000,  0.7552598500000000,  0.6043161500000001 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.5518572600000000,  0.7552598500000000,  0.8956838499999999 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5518572600000000,  0.2447401500000000,  0.3956838500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.4481427400000000,  0.2447401500000000,  0.1043161500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.8063260500000000,  0.9337950000000000,  0.5311761200000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.1936739500000000,  0.9337950000000000,  0.9688238800000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.1936739500000000,  0.0662050000000000,  0.4688238800000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.8063260500000000,  0.0662050000000000,  0.0311761200000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.6291860000000000,  0.1242712600000000,  0.6788842500000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.3708140000000000,  0.1242712600000000,  0.8211157500000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.3708140000000000,  0.8757287400000000,  0.3211157500000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.6291860000000000,  0.8757287400000000,  0.1788842500000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.0000000000000000,  0.9627115000000001,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.0000000000000000,  0.0372885000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.9481427400000000,  0.2552598500000000,  0.6043161500000001 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.0518572600000000,  0.2552598500000000,  0.8956838499999999 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.0518572600000000,  0.7447401500000000,  0.3956838500000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.9481427400000000,  0.7447401500000000,  0.1043161500000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.3063260500000000,  0.4337950000000000,  0.5311761200000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.6936739500000000,  0.4337950000000000,  0.9688238800000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.6936739500000000,  0.5662050000000000,  0.4688238800000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.3063260500000000,  0.5662050000000000,  0.0311761200000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.1291860000000000,  0.6242712600000000,  0.6788842500000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.8708140000000000,  0.6242712600000000,  0.8211157500000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.8708140000000000,  0.3757287400000000,  0.3211157500000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.1291860000000000,  0.3757287400000000,  0.1788842500000000 ]
  mass: 78.960000
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

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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