Materials id 560890 / Li3ScF6 / P-3c1 (165)

Phonon band structure

../../_images/mp-560890-band.png

Phonon DOS

../../_images/mp-560890-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560890-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7312393999999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.3656196999999999,     7.5614751199999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.3996574800000001 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.3417705700000000,  0.9846940500000000,  0.0348455600000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6957506800000000,  0.6957506800000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6957506800000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.9846940500000000,  0.3417705700000000,  0.4651544400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.6582294300000000,  0.0153059500000000,  0.9651544399999999 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.3417705700000000,  0.3570765200000000,  0.5348455600000001 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6429234800000000,  0.9846940500000000,  0.5348455600000001 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3042493200000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.0000000000000000,  0.3042493200000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.3042493200000000,  0.3042493200000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.0153059500000000,  0.6582294300000000,  0.5348455600000001 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.3570765200000000,  0.3417705700000000,  0.9651544399999999 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.0153059500000000,  0.3570765200000000,  0.0348455600000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.6582294300000000,  0.6429234800000000,  0.4651544400000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.9846940500000000,  0.6429234800000000,  0.9651544399999999 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.6429234800000000,  0.6582294300000000,  0.0348455600000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.0000000000000000,  0.6957506800000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.3570765200000000,  0.0153059500000000,  0.4651544400000000 ]
  mass: 6.941000
- symbol: Sc # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7397948200000000 ]
  mass: 44.955912
- symbol: Sc # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2397948200000000 ]
  mass: 44.955912
- symbol: Sc # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: Sc # 22
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7602051800000000 ]
  mass: 44.955912
- symbol: Sc # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 24
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2602051800000000 ]
  mass: 44.955912
- symbol: F  # 25
  coordinates: [  0.8806076100000000,  0.1090938700000000,  0.1089826500000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.7853998900000000,  0.2309703500000000,  0.8605495900000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.4455704500000000,  0.2146001100000000,  0.8605495900000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.1193923900000000,  0.2284862600000000,  0.3910173500000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7853998900000000,  0.5544295500000000,  0.3605495900000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.8806076100000000,  0.7715137399999999,  0.6089826500000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5544295500000000,  0.7853998900000000,  0.1394504100000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.7715137399999999,  0.8806076100000000,  0.8910173500000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.5708741000000001,  0.4607514600000000,  0.6206286800000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8909061300000000,  0.7715137399999999,  0.1089826500000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.1090938700000000,  0.8806076100000000,  0.3910173500000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.7690296500000000,  0.5544295500000000,  0.8605495900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.5392485400000000,  0.4291259000000000,  0.1206286800000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2146001100000000,  0.4455704500000000,  0.6394504100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.8898773600000000,  0.4291259000000000,  0.6206286800000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.1090938700000000,  0.2284862600000000,  0.8910173500000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7715137399999999,  0.8909061300000000,  0.3910173500000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.4455704500000000,  0.2309703500000000,  0.3605495900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.2284862600000000,  0.1090938700000000,  0.6089826500000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.4291259000000000,  0.5392485400000000,  0.3793713200000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.2284862600000000,  0.1193923900000000,  0.1089826500000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.1193923900000000,  0.8909061300000000,  0.8910173500000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.4607514600000000,  0.5708741000000001,  0.8793713200000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8898773600000000,  0.4607514600000000,  0.1206286800000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.7690296500000000,  0.2146001100000000,  0.3605495900000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2309703500000000,  0.7853998900000000,  0.6394504100000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.1101226400000000,  0.5392485400000000,  0.8793713200000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.2309703500000000,  0.4455704500000000,  0.1394504100000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.2146001100000000,  0.7690296500000000,  0.1394504100000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.1101226400000000,  0.5708741000000001,  0.3793713200000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.8909061300000000,  0.1193923900000000,  0.6089826500000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.5708741000000001,  0.1101226400000000,  0.1206286800000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.5392485400000000,  0.1101226400000000,  0.6206286800000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.4607514600000000,  0.8898773600000000,  0.3793713200000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.4291259000000000,  0.8898773600000000,  0.8793713200000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.5544295500000000,  0.7690296500000000,  0.6394504100000000 ]
  mass: 18.998403
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.

license