Materials id 4907 / Na6Sn2S7 / bdt

Phonon band structure

../../_images/mp-4907-band.png

Phonon DOS

../../_images/mp-4907-dos.png

Thermal properties at constant volume

../../_images/mp-4907-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2670503400000008,     0.0000000000000000,    -0.0226527900000000 ] # a
- [     0.0000000000000000,    10.6920071599999993,     0.0000000000000000 ] # b
- [    -3.8885296399999998,     0.0000000000000000,    14.6764764700000008 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.3958991900000000,  0.6429214800000000,  0.9250817099999999 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.6041008100000000,  0.6429214800000000,  0.5749182900000001 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1041008100000000,  0.8570785200000000,  0.0749182900000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.8958991900000000,  0.8570785200000000,  0.4250817100000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.7759673000000000,  0.7284464100000000,  0.1370372800000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7240327000000000,  0.2284464100000000,  0.3629627200000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.0000000000000000,  0.5710362800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.5000000000000000,  0.9289637200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7240327000000000,  0.7715535900000000,  0.8629627200000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.7759673000000000,  0.2715535900000000,  0.6370372800000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8958991900000000,  0.1429214800000000,  0.9250817099999999 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.1041008100000000,  0.1429214800000000,  0.5749182900000001 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.6041008100000000,  0.3570785200000000,  0.0749182900000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.3958991900000000,  0.3570785200000000,  0.4250817100000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.2759673000000000,  0.2284464100000000,  0.1370372800000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.2240327000000000,  0.7284464100000000,  0.3629627200000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.5000000000000000,  0.0710362800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.0000000000000000,  0.4289637200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.2240327000000000,  0.2715535900000000,  0.8629627200000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.2759673000000000,  0.7715535900000000,  0.6370372800000000 ]
  mass: 22.989769
- symbol: S  # 25
  coordinates: [  0.4580643200000000,  0.7718354200000000,  0.1021827100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0419356800000000,  0.7281645800000000,  0.8978172900000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7020061000000000,  0.4360233200000000,  0.4835121100000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7979939000000000,  0.9360233200000000,  0.0164878900000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7979939000000000,  0.0639766800000000,  0.5164878899999999 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.7020061000000000,  0.5639766800000000,  0.9835121100000001 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3815784100000000,  0.8647751800000000,  0.8197644200000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6184215900000000,  0.8647751800000000,  0.6802355800000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.1184215900000000,  0.6352248200000000,  0.1802355800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8815784100000000,  0.6352248200000000,  0.3197644200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5000000000000000,  0.5476142600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0000000000000000,  0.9523857400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.9580643200000000,  0.7281645800000000,  0.6021827100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5419356800000000,  0.7718354200000000,  0.3978172900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.9580643200000000,  0.2718354200000000,  0.1021827100000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5419356800000000,  0.2281645800000000,  0.8978172900000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2020061000000000,  0.9360233200000000,  0.4835121100000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2979939000000000,  0.4360233200000000,  0.0164878900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.2979939000000000,  0.5639766800000000,  0.5164878899999999 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.2020061000000000,  0.0639766800000000,  0.9835121100000001 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.8815784100000000,  0.3647751800000000,  0.8197644200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.1184215900000000,  0.3647751800000000,  0.6802355800000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6184215900000000,  0.1352248200000000,  0.1802355800000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.3815784100000000,  0.1352248200000000,  0.3197644200000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.0000000000000000,  0.0476142600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5000000000000000,  0.4523857400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.4580643200000000,  0.2281645800000000,  0.6021827100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.0419356800000000,  0.2718354200000000,  0.3978172900000000 ]
  mass: 32.065000
- symbol: Sn # 53
  coordinates: [  0.8403742600000000,  0.9118076000000001,  0.6361815100000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.6596257400000000,  0.4118076000000000,  0.8638184900000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.6596257400000000,  0.5881923999999999,  0.3638184900000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.8403742600000000,  0.0881924000000000,  0.1361815100000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.3403742600000000,  0.4118076000000000,  0.6361815100000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.1596257400000000,  0.9118076000000001,  0.8638184900000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.1596257400000000,  0.0881924000000000,  0.3638184900000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.3403742600000000,  0.5881923999999999,  0.1361815100000000 ]
  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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