Materials id 568436 / Sr7GeN6 / Pbcn (60)

Phonon band structure

../../_images/mp-568436-band.png

Phonon DOS

../../_images/mp-568436-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568436-tprops.png

POSCAR.yaml

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

lattice:
- [    11.4991679500000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.5266250399999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.7501718700000009 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.7256576400000000,  0.6451362300000000,  0.6261577699999999 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.9621541000000000,  0.7368124500000000,  0.4788198000000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.7743423600000000,  0.1451362300000000,  0.6261577699999999 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.5000000000000000,  0.9370049200000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.2947477500000000,  0.6077223800000000,  0.1226388500000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.4621541000000000,  0.2368124500000000,  0.0211802000000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.5000000000000000,  0.0629950800000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.0378459000000000,  0.7368124500000000,  0.0211802000000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.7052522500000000,  0.6077223800000000,  0.3773611500000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.0000000000000000,  0.5629950800000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.2743423600000000,  0.3548637700000000,  0.3738422300000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.7743423600000000,  0.8548637700000000,  0.1261577700000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.2052522500000000,  0.8922776200000000,  0.6226388500000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.7947477500000000,  0.1077223800000000,  0.3773611500000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.5378459000000000,  0.2368124500000000,  0.4788198000000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.2743423600000000,  0.6451362300000000,  0.8738422300000001 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.9621541000000000,  0.2631875500000000,  0.9788198000000000 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.2256576400000000,  0.1451362300000000,  0.8738422300000001 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.0378459000000000,  0.2631875500000000,  0.5211802000000000 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.0000000000000000,  0.4370049200000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 21
  coordinates: [  0.7947477500000000,  0.8922776200000000,  0.8773611500000000 ]
  mass: 87.620000
- symbol: Sr # 22
  coordinates: [  0.2256576400000000,  0.8548637700000000,  0.3738422300000000 ]
  mass: 87.620000
- symbol: Sr # 23
  coordinates: [  0.7256576400000000,  0.3548637700000000,  0.1261577700000000 ]
  mass: 87.620000
- symbol: Sr # 24
  coordinates: [  0.7052522500000000,  0.3922776200000000,  0.8773611500000000 ]
  mass: 87.620000
- symbol: Sr # 25
  coordinates: [  0.5378459000000000,  0.7631875500000000,  0.9788198000000000 ]
  mass: 87.620000
- symbol: Sr # 26
  coordinates: [  0.2947477500000000,  0.3922776200000000,  0.6226388500000000 ]
  mass: 87.620000
- symbol: Sr # 27
  coordinates: [  0.2052522500000000,  0.1077223800000000,  0.1226388500000000 ]
  mass: 87.620000
- symbol: Sr # 28
  coordinates: [  0.4621541000000000,  0.7631875500000000,  0.5211802000000000 ]
  mass: 87.620000
- symbol: Ge # 29
  coordinates: [  0.5000000000000000,  0.5725846000000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.0000000000000000,  0.9274154000000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.5000000000000000,  0.4274154000000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.0000000000000000,  0.0725846000000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: N  # 33
  coordinates: [  0.0455104900000000,  0.9035436900000000,  0.8566003100000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.6268603800000000,  0.7437768900000000,  0.7914944700000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.5455104900000000,  0.4035436900000000,  0.6433996900000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.8731396200000000,  0.2437768900000000,  0.7914944700000000 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.8337285300000000,  0.5943995800000000,  0.0025523500000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.1662714700000000,  0.5943995800000000,  0.4974476500000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.9544895100000000,  0.9035436900000000,  0.6433996900000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.3337285300000000,  0.9056004200000000,  0.9974476500000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.8337285300000000,  0.4056004200000000,  0.5025523500000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.1268603800000000,  0.7562231100000000,  0.2085055300000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.3731396200000000,  0.7437768900000000,  0.7085055300000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.1662714700000000,  0.4056004200000000,  0.9974476500000000 ]
  mass: 14.006700
- symbol: N  # 45
  coordinates: [  0.5455104900000000,  0.5964563100000000,  0.1433996900000000 ]
  mass: 14.006700
- symbol: N  # 46
  coordinates: [  0.4544895100000000,  0.5964563100000000,  0.3566003100000000 ]
  mass: 14.006700
- symbol: N  # 47
  coordinates: [  0.6268603800000000,  0.2562231100000000,  0.2914944700000000 ]
  mass: 14.006700
- symbol: N  # 48
  coordinates: [  0.8731396200000000,  0.7562231100000000,  0.2914944700000000 ]
  mass: 14.006700
- symbol: N  # 49
  coordinates: [  0.6662714700000000,  0.0943995800000000,  0.0025523500000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.0455104900000000,  0.0964563100000000,  0.3566003100000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.1268603800000000,  0.2437768900000000,  0.7085055300000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.9544895100000000,  0.0964563100000000,  0.1433996900000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.6662714700000000,  0.9056004200000000,  0.5025523500000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.3337285300000000,  0.0943995800000000,  0.4974476500000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.4544895100000000,  0.4035436900000000,  0.8566003100000000 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.3731396200000000,  0.2562231100000000,  0.2085055300000000 ]
  mass: 14.006700
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

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