Materials id 15559 / KSb5S8 / Pc (7)

Phonon band structure

../../_images/mp-15559-band.png

Phonon DOS

../../_images/mp-15559-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15559-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1694084399999998,     0.0000000000000000,     0.1263186000000000 ] # a
- [     0.0000000000000000,    19.3132751800000015,     0.0000000000000000 ] # b
- [    -8.0106863700000002,     0.0000000000000000,     8.7479280199999998 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.4434861600000000,  0.0354966600000000,  0.5119152100000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.4434861600000000,  0.9645033400000000,  0.0119152100000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.3641549600000000,  0.0843383400000000,  0.1988199200000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.3641549600000000,  0.9156616600000000,  0.6988199200000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.8136847400000000,  0.0199352800000000,  0.9296360200000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.8136847400000000,  0.9800647200000000,  0.4296360200000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.4761326400000000,  0.4907375300000000,  0.2907650800000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.4761326400000000,  0.5092624700000000,  0.7907650800000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.4026274900000000,  0.4002785400000000,  0.5079779500000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.4026274900000000,  0.5997214600000000,  0.0079779500000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5616711100000000,  0.1945884200000000,  0.7079383900000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.5616711100000000,  0.8054115800000000,  0.2079383900000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.2173546300000000,  0.2251915900000000,  0.3118317500000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.2173546300000000,  0.7748084100000000,  0.8118317500000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.9686989800000000,  0.1577476300000000,  0.4587277400000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.9686989800000000,  0.8422523700000000,  0.9587277400000001 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.9854578600000000,  0.3998284000000000,  0.0890684500000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.9854578600000000,  0.6001716000000000,  0.5890684500000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.7874627300000000,  0.3220299100000000,  0.2450767200000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7874627300000000,  0.6779700900000000,  0.7450767200000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.0192835600000000,  0.4606822400000000,  0.7850092000000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.0192835600000000,  0.5393177600000000,  0.2850092000000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.4359496900000000,  0.3442067600000000,  0.8363345599999999 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.4359496900000000,  0.6557932400000001,  0.3363345600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1840135900000000,  0.7231546000000000,  0.4746276200000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1840135900000000,  0.2768454000000000,  0.9746276200000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8293296300000000,  0.7081903500000000,  0.0820726500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.8293296300000000,  0.2918096500000000,  0.5820726500000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.0078424200000000,  0.8878765700000000,  0.2764947900000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0078424200000000,  0.1121234300000000,  0.7764947900000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5815364600000000,  0.8335533500000000,  0.5384957600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5815364600000000,  0.1664466500000000,  0.0384957600000000 ]
  mass: 32.065000
- symbol: K  # 33
  coordinates: [  0.9256273200000000,  0.0496938100000000,  0.2390989200000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.9256273200000000,  0.9503061900000001,  0.7390989200000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.9986038200000000,  0.4434554200000000,  0.5032397400000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.9986038200000000,  0.5565445800000000,  0.0032397400000000 ]
  mass: 39.098300
- symbol: Sb # 37
  coordinates: [  0.6011968800000000,  0.1522624700000000,  0.5277329700000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.6011968800000000,  0.8477375300000000,  0.0277329700000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.4259474000000000,  0.0480777900000000,  0.7085572999999999 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.4259474000000000,  0.9519222100000000,  0.2085573000000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.9938679600000000,  0.1352879800000000,  0.9751826200000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.9938679600000000,  0.8647120200000000,  0.4751826200000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.3736735500000000,  0.3667071600000000,  0.2952937800000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.3736735500000000,  0.6332928400000000,  0.7952937800000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.1835452400000000,  0.2631337400000000,  0.4918192100000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.1835452400000000,  0.7368662600000000,  0.9918192100000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.6024287900000000,  0.2112265000000000,  0.2403430100000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.6024287900000000,  0.7887735000000000,  0.7403430100000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.7976148000000000,  0.2850575400000000,  0.0461880600000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.7976148000000000,  0.7149424599999999,  0.5461880600000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.4292551300000000,  0.4569072900000000,  0.9583312500000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.4292551300000000,  0.5430927100000000,  0.4583312500000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.8385852700000000,  0.3516539700000000,  0.7726598000000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.8385852700000000,  0.6483460300000000,  0.2726598000000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.2032672100000000,  0.2274475300000000,  0.7906614700000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.2032672100000000,  0.7725524700000000,  0.2906614700000000 ]
  mass: 121.760000
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