Materials id 571470 / Na2SnSe3 / Pnma (62)

Phonon band structure

../../_images/mp-571470-band.png

Phonon DOS

../../_images/mp-571470-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-571470-tprops.png

POSCAR.yaml

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

lattice:
- [    13.8879006199999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    23.8058001499999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.3285421799999995 ] # c
points:
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- symbol: Na # 2
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- symbol: Na # 3
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- symbol: Na # 4
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- symbol: Na # 5
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- symbol: Na # 7
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- symbol: Na # 8
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- symbol: Na # 10
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- symbol: Na # 11
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- symbol: Na # 12
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- symbol: Na # 13
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- symbol: Na # 24
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- symbol: Na # 25
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- symbol: Na # 26
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- symbol: Na # 27
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- symbol: Na # 28
  coordinates: [  0.8929629700000000,  0.5119559100000000,  0.5601794200000000 ]
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- symbol: Na # 29
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- symbol: Na # 30
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- symbol: Na # 31
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- symbol: Na # 32
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- symbol: Na # 33
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- symbol: Na # 34
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- symbol: Na # 35
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- symbol: Na # 36
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- symbol: Na # 37
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- symbol: Na # 38
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- symbol: Na # 39
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- symbol: Na # 42
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- symbol: Na # 43
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- symbol: Na # 48
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- symbol: Sn # 49
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  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.0925245800000000,  0.5824195700000000,  0.7804212600000000 ]
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- symbol: Sn # 51
  coordinates: [  0.4074754200000000,  0.4175804300000000,  0.2804212600000000 ]
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- symbol: Sn # 52
  coordinates: [  0.6218222400000000,  0.4156248600000000,  0.7685835200000000 ]
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- symbol: Sn # 53
  coordinates: [  0.1218222400000000,  0.0843751400000000,  0.7314164800000000 ]
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- symbol: Sn # 54
  coordinates: [  0.6189282800000000,  0.7500000000000000,  0.7703661900000000 ]
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- symbol: Sn # 55
  coordinates: [  0.6218222400000000,  0.0843751400000000,  0.7685835200000000 ]
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- symbol: Sn # 56
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- symbol: Sn # 57
  coordinates: [  0.9074754200000000,  0.4175804300000000,  0.2195787400000000 ]
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- symbol: Sn # 58
  coordinates: [  0.5925245800000000,  0.9175804300000000,  0.7195787400000000 ]
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- symbol: Sn # 59
  coordinates: [  0.1189282800000000,  0.7500000000000000,  0.7296338100000000 ]
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- symbol: Sn # 60
  coordinates: [  0.1218222400000000,  0.4156248600000000,  0.7314164800000000 ]
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- symbol: Sn # 61
  coordinates: [  0.3781777600000000,  0.5843751400000000,  0.2314164800000000 ]
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- symbol: Sn # 62
  coordinates: [  0.6769112600000000,  0.2500000000000000,  0.7737636400000000 ]
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- symbol: Sn # 63
  coordinates: [  0.3230887400000000,  0.7500000000000000,  0.2262363600000000 ]
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- symbol: Sn # 64
  coordinates: [  0.8781777600000000,  0.9156248600000000,  0.2685835200000000 ]
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- symbol: Sn # 65
  coordinates: [  0.8810717200000000,  0.2500000000000000,  0.2703661900000000 ]
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- symbol: Sn # 72
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- symbol: Se # 73
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- symbol: Se # 85
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  coordinates: [  0.1498898800000000,  0.3326015800000000,  0.8643936000000000 ]
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  coordinates: [  0.6939795800000000,  0.7500000000000000,  0.9545410900000000 ]
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  coordinates: [  0.8501101200000000,  0.6673984200000000,  0.1356064000000000 ]
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poscar_order:
- 1
- 2
- 3
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- 6
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- 8
- 9
- 10
- 11
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- 13
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- 52
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- 57
- 58
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- 66
- 67
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- 69
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- 71
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- 78
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- 80
- 81
- 82
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- 86
- 87
- 88
- 89
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- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
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- 109
- 110
- 111
- 112
- 113
- 114
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- 142
- 143
- 144

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