Materials id 17650 / KGaS2 / C2/c (15)

Phonon band structure

../../_images/mp-17650-band.png

Phonon DOS

../../_images/mp-17650-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17650-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3880602799999995,     0.0000000000000000,    -0.0006471800000000 ] # a
- [     0.0000000000000000,    10.3880381800000006,     0.0000000000000000 ] # b
- [    -2.6009150700000001,     0.0000000000000000,    14.6092176299999998 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.2428361600000000,  0.8123519100000000,  0.7496498600000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.2428361600000000,  0.1876480900000000,  0.2496498600000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.4550436200000000,  0.8126639600000000,  0.5688075800000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.4550436200000000,  0.1873360400000000,  0.0688075800000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.2571638400000000,  0.3123519100000000,  0.7503501400000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.2571638400000000,  0.6876480900000000,  0.2503501400000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.2055569200000000,  0.9372119200000000,  0.0715284800000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.2055569200000000,  0.0627880800000000,  0.5715284800000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.5000000000000000,  0.9304589500000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.5000000000000000,  0.0695410500000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5449563800000000,  0.8126639600000000,  0.9311924200000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.0000000000000000,  0.0553745900000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.7944430800000000,  0.9372119200000000,  0.4284715200000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.7944430800000000,  0.0627880800000000,  0.9284715200000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.0000000000000000,  0.9446254100000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.5449563800000000,  0.1873360400000000,  0.4311924200000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.7428361600000000,  0.3123519100000000,  0.7496498600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.7428361600000000,  0.6876480900000000,  0.2496498600000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.9550436200000000,  0.3126639600000000,  0.5688075800000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.9550436200000000,  0.6873360400000000,  0.0688075800000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.7571638400000000,  0.8123519100000000,  0.7503501400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.7571638400000000,  0.1876480900000000,  0.2503501400000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.7055569200000000,  0.4372119200000000,  0.0715284800000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.7055569200000000,  0.5627880800000000,  0.5715284800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0000000000000000,  0.4304589500000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0000000000000000,  0.5695410500000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0449563800000000,  0.3126639600000000,  0.9311924200000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5000000000000000,  0.5553745900000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2944430800000000,  0.4372119200000000,  0.4284715200000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2944430800000000,  0.5627880800000000,  0.9284715200000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5000000000000000,  0.4446254100000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.0449563800000000,  0.6873360400000000,  0.4311924200000000 ]
  mass: 32.065000
- symbol: K  # 33
  coordinates: [  0.7151351800000000,  0.0619291800000000,  0.6107697399999999 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.2848648200000000,  0.0619291800000000,  0.8892302600000001 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.4640335900000000,  0.3125525600000000,  0.6086078500000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.4640335900000000,  0.6874474400000000,  0.1086078500000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.5359664100000000,  0.3125525600000000,  0.8913921500000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.5359664100000000,  0.6874474400000000,  0.3913921500000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.7151351800000000,  0.9380708200000000,  0.1107697400000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.2848648200000000,  0.9380708200000000,  0.3892302600000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.2151351800000000,  0.5619291800000000,  0.6107697399999999 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.7848648200000000,  0.5619291800000000,  0.8892302600000001 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.9640335900000000,  0.8125525600000000,  0.6086078500000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.9640335900000000,  0.1874474400000000,  0.1086078500000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.0359664100000000,  0.8125525600000000,  0.8913921500000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.0359664100000000,  0.1874474400000000,  0.3913921500000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.2151351800000000,  0.4380708200000000,  0.1107697400000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.7848648200000000,  0.4380708200000000,  0.3892302600000000 ]
  mass: 39.098300
- symbol: Ga # 49
  coordinates: [  0.1022520000000000,  0.1888416000000000,  0.6640047900000000 ]
  mass: 69.723000
- symbol: Ga # 50
  coordinates: [  0.1022520000000000,  0.8111583999999999,  0.1640047900000000 ]
  mass: 69.723000
- symbol: Ga # 51
  coordinates: [  0.3548673000000000,  0.0638257500000000,  0.1637733100000000 ]
  mass: 69.723000
- symbol: Ga # 52
  coordinates: [  0.3548673000000000,  0.9361742500000000,  0.6637733099999999 ]
  mass: 69.723000
- symbol: Ga # 53
  coordinates: [  0.6451327000000000,  0.9361742500000000,  0.8362266900000001 ]
  mass: 69.723000
- symbol: Ga # 54
  coordinates: [  0.6451327000000000,  0.0638257500000000,  0.3362266900000000 ]
  mass: 69.723000
- symbol: Ga # 55
  coordinates: [  0.3977480000000000,  0.3111584000000000,  0.3359952100000000 ]
  mass: 69.723000
- symbol: Ga # 56
  coordinates: [  0.3977480000000000,  0.6888416000000001,  0.8359952100000000 ]
  mass: 69.723000
- symbol: Ga # 57
  coordinates: [  0.6022520000000000,  0.6888416000000001,  0.6640047900000000 ]
  mass: 69.723000
- symbol: Ga # 58
  coordinates: [  0.6022520000000000,  0.3111584000000000,  0.1640047900000000 ]
  mass: 69.723000
- symbol: Ga # 59
  coordinates: [  0.8548673000000000,  0.5638257500000000,  0.1637733100000000 ]
  mass: 69.723000
- symbol: Ga # 60
  coordinates: [  0.8548673000000000,  0.4361742500000000,  0.6637733099999999 ]
  mass: 69.723000
- symbol: Ga # 61
  coordinates: [  0.1451327000000000,  0.4361742500000000,  0.8362266900000001 ]
  mass: 69.723000
- symbol: Ga # 62
  coordinates: [  0.1451327000000000,  0.5638257500000000,  0.3362266900000000 ]
  mass: 69.723000
- symbol: Ga # 63
  coordinates: [  0.8977480000000000,  0.8111583999999999,  0.3359952100000000 ]
  mass: 69.723000
- symbol: Ga # 64
  coordinates: [  0.8977480000000000,  0.1888416000000000,  0.8359952100000000 ]
  mass: 69.723000
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

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