Materials id 16889 / Na6Sn2Se7 / C2/c (15)

Phonon band structure

../../_images/mp-16889-band.png

Phonon DOS

../../_images/mp-16889-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16889-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5551461399999997,     0.0000000000000000,    -0.0041070400000000 ] # a
- [     0.0000000000000000,    11.1755341000000001,     0.0000000000000000 ] # b
- [    -3.9581739699999998,     0.0000000000000000,    15.4608865200000007 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5000000000000000,  0.9246222300000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.3895691900000000,  0.6438862400000001,  0.4259345200000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.6104308100000000,  0.6438862400000001,  0.0740654800000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.7237891200000000,  0.2287170200000000,  0.8609515400000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.2762108800000000,  0.2287170200000000,  0.6390484600000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.2762108800000000,  0.7712829800000000,  0.1390484600000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.7237891200000000,  0.7712829800000000,  0.3609515400000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.6104308100000000,  0.3561137600000000,  0.5740654800000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.5000000000000000,  0.0753777700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.3895691900000000,  0.3561137600000000,  0.9259345200000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.0000000000000000,  0.4246222300000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.8895691900000000,  0.1438862400000000,  0.4259345200000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.1104308100000000,  0.1438862400000000,  0.0740654800000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.2237891200000000,  0.7287170200000000,  0.8609515400000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.7762108800000000,  0.7287170200000000,  0.6390484600000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.7762108800000000,  0.2712829800000000,  0.1390484600000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.2237891200000000,  0.2712829800000000,  0.3609515400000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.1104308100000000,  0.8561137599999999,  0.5740654800000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.0000000000000000,  0.5753777700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.8895691900000000,  0.8561137599999999,  0.9259345200000000 ]
  mass: 22.989769
- symbol: Se # 25
  coordinates: [  0.4577673000000000,  0.7741566500000000,  0.6005973500000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.5000000000000000,  0.4505020900000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5422327000000000,  0.7741566500000000,  0.8994026500000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.6115774100000000,  0.8645096600000000,  0.1807339100000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.4577673000000000,  0.2258433500000000,  0.1005973500000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.7996342200000000,  0.9312144700000000,  0.5172232200000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.2003657800000000,  0.9312144700000000,  0.9827767800000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2003657800000000,  0.0687855300000000,  0.4827767800000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7996342200000000,  0.0687855300000000,  0.0172232200000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.6115774100000000,  0.1354903400000000,  0.6807339100000001 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.3884225900000000,  0.1354903400000000,  0.8192660899999999 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.3884225900000000,  0.8645096600000000,  0.3192660900000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5000000000000000,  0.5494979100000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.5422327000000000,  0.2258433500000000,  0.3994026500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.9577673000000000,  0.2741566500000000,  0.6005973500000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0000000000000000,  0.9505020900000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.0422327000000000,  0.2741566500000000,  0.8994026500000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1115774100000000,  0.3645096600000000,  0.1807339100000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.9577673000000000,  0.7258433500000000,  0.1005973500000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.2996342200000000,  0.4312144700000000,  0.5172232200000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.7003657800000000,  0.4312144700000000,  0.9827767800000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.7003657800000000,  0.5687855300000000,  0.4827767800000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.2996342200000000,  0.5687855300000000,  0.0172232200000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.1115774100000000,  0.6354903400000000,  0.6807339100000001 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.8884225900000000,  0.6354903400000000,  0.8192660899999999 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.8884225900000000,  0.3645096600000000,  0.3192660900000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.0000000000000000,  0.0494979100000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.0422327000000000,  0.7258433500000000,  0.3994026500000000 ]
  mass: 78.960000
- symbol: Sn # 53
  coordinates: [  0.8395292800000000,  0.0871664100000000,  0.6358349599999999 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.1604707200000000,  0.0871664100000000,  0.8641650400000001 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.8395292800000000,  0.9128335900000000,  0.1358349600000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.1604707200000000,  0.9128335900000000,  0.3641650400000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.3395292800000000,  0.5871664100000000,  0.6358349599999999 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.6604707200000000,  0.5871664100000000,  0.8641650400000001 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.3395292800000000,  0.4128335900000000,  0.1358349600000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.6604707200000000,  0.4128335900000000,  0.3641650400000000 ]
  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

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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