Materials id 14889 / K9Fe2S7 / P2_13 (198)

Phonon band structure

../../_images/mp-14889-band.png

Phonon DOS

../../_images/mp-14889-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14889-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4749758100000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.4749758100000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.4749758100000001 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.2008296000000000,  0.2991704000000000,  0.7008296000000001 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.2991704000000000,  0.7008296000000001,  0.2008296000000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.7008296000000001,  0.2008296000000000,  0.2991704000000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.7991703999999999,  0.7991703999999999,  0.7991703999999999 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.4220197200000000,  0.9469164900000000,  0.8141155300000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.9220197200000000,  0.5530835100000000,  0.1858844700000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.5779802800000000,  0.4469164900000000,  0.6858844700000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.5530835100000000,  0.1858844700000000,  0.9220197200000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.6858844700000000,  0.5779802800000000,  0.4469164900000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.1858844700000000,  0.9220197200000000,  0.5530835100000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.9469164900000000,  0.8141155300000000,  0.4220197200000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8141155300000000,  0.4220197200000000,  0.9469164900000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.4469164900000000,  0.6858844700000000,  0.5779802800000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0530835100000000,  0.3141155300000000,  0.0779802800000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.3141155300000000,  0.0779802800000000,  0.0530835100000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.0779802800000000,  0.0530835100000000,  0.3141155300000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.5891854700000000,  0.9390639200000001,  0.3365609100000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.0891854700000000,  0.5609360799999999,  0.6634390900000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.4108145300000000,  0.4390639200000000,  0.1634390900000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.5609360799999999,  0.6634390900000000,  0.0891854700000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.1634390900000000,  0.4108145300000000,  0.4390639200000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.6634390900000000,  0.0891854700000000,  0.5609360799999999 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.9390639200000001,  0.3365609100000000,  0.5891854700000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3365609100000000,  0.5891854700000000,  0.9390639200000001 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.4390639200000000,  0.1634390900000000,  0.4108145300000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0609360800000000,  0.8365609100000000,  0.9108145300000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8365609100000000,  0.9108145300000000,  0.0609360800000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.9108145300000000,  0.0609360800000000,  0.8365609100000000 ]
  mass: 32.065000
- symbol: K  # 29
  coordinates: [  0.7086647900000000,  0.8231713500000000,  0.5460676200000000 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.2619554700000000,  0.7619554700000000,  0.7380445300000000 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.7380445300000000,  0.2619554700000000,  0.7619554700000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.7619554700000000,  0.7380445300000000,  0.2619554700000000 ]
  mass: 39.098300
- symbol: K  # 33
  coordinates: [  0.0587307000000000,  0.0587307000000000,  0.0587307000000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.4412693000000000,  0.9412693000000000,  0.5587307000000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.5587307000000000,  0.4412693000000000,  0.9412693000000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.9412693000000000,  0.5587307000000000,  0.4412693000000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.8349081400000000,  0.9996398200000000,  0.2981391000000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.2981391000000000,  0.8349081400000000,  0.9996398200000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.9996398200000000,  0.2981391000000000,  0.8349081400000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.5003601800000000,  0.7018609000000000,  0.3349081400000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.7981391000000000,  0.6650918600000000,  0.0003601800000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.0003601800000000,  0.7981391000000000,  0.6650918600000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.2018609000000000,  0.1650918600000000,  0.4996398200000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.7018609000000000,  0.3349081400000000,  0.5003601800000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.5787194600000000,  0.9212805400000000,  0.0787194600000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.9212805400000000,  0.0787194600000000,  0.5787194600000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.0787194600000000,  0.5787194600000000,  0.9212805400000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.4212805400000000,  0.4212805400000000,  0.4212805400000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.3231713500000000,  0.9539323800000000,  0.2913352100000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.8231713500000000,  0.5460676200000000,  0.7086647900000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.4996398200000000,  0.2018609000000000,  0.1650918600000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.5460676200000000,  0.7086647900000000,  0.8231713500000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.2086647900000000,  0.6768286500000000,  0.4539323800000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.2380445300000000,  0.2380445300000000,  0.2380445300000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.9539323800000000,  0.2913352100000000,  0.3231713500000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.2913352100000000,  0.3231713500000000,  0.9539323800000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.4539323800000000,  0.2086647900000000,  0.6768286500000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.0460676200000000,  0.7913352100000000,  0.1768286500000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.7913352100000000,  0.1768286500000000,  0.0460676200000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.1768286500000000,  0.0460676200000000,  0.7913352100000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.6650918600000000,  0.0003601800000000,  0.7981391000000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.1650918600000000,  0.4996398200000000,  0.2018609000000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.3349081400000000,  0.5003601800000000,  0.7018609000000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.6768286500000000,  0.4539323800000000,  0.2086647900000000 ]
  mass: 39.098300
- symbol: Fe # 65
  coordinates: [  0.0996437500000000,  0.4003562500000000,  0.5996437500000000 ]
  mass: 55.845000
- symbol: Fe # 66
  coordinates: [  0.4003562500000000,  0.5996437500000000,  0.0996437500000000 ]
  mass: 55.845000
- symbol: Fe # 67
  coordinates: [  0.5996437500000000,  0.0996437500000000,  0.4003562500000000 ]
  mass: 55.845000
- symbol: Fe # 68
  coordinates: [  0.9003562500000000,  0.9003562500000000,  0.9003562500000000 ]
  mass: 55.845000
- symbol: Fe # 69
  coordinates: [  0.4227898700000000,  0.0772101300000000,  0.9227898700000000 ]
  mass: 55.845000
- symbol: Fe # 70
  coordinates: [  0.0772101300000000,  0.9227898700000000,  0.4227898700000000 ]
  mass: 55.845000
- symbol: Fe # 71
  coordinates: [  0.9227898700000000,  0.4227898700000000,  0.0772101300000000 ]
  mass: 55.845000
- symbol: Fe # 72
  coordinates: [  0.5772101300000000,  0.5772101300000000,  0.5772101300000000 ]
  mass: 55.845000
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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