Materials id 558259 / Pr3Si2S8I / C2/c (15)

Phonon band structure

../../_images/mp-558259-band.png

Phonon DOS

../../_images/mp-558259-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558259-tprops.png

POSCAR.yaml

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

lattice:
- [    15.7789594100000006,     0.0000000000000000,     0.0274660200000000 ] # a
- [     0.0000000000000000,     7.7971716200000003,     0.0000000000000000 ] # b
- [    -1.4838819900000000,     0.0000000000000000,    10.6765979200000007 ] # c
points:
- symbol: Pr # 1
  coordinates: [  0.1985228700000000,  0.8780826700000000,  0.6814831300000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.0000000000000000,  0.4027571400000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.3014771300000000,  0.6219173300000000,  0.3185168700000000 ]
  mass: 140.907650
- symbol: Pr # 4
  coordinates: [  0.3014771300000000,  0.3780826700000000,  0.8185168700000000 ]
  mass: 140.907650
- symbol: Pr # 5
  coordinates: [  0.1985228700000000,  0.1219173300000000,  0.1814831300000000 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.0000000000000000,  0.5972428600000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.6985228700000000,  0.3780826700000000,  0.6814831300000000 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.5000000000000000,  0.9027571400000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 9
  coordinates: [  0.8014771300000000,  0.1219173300000000,  0.3185168700000000 ]
  mass: 140.907650
- symbol: Pr # 10
  coordinates: [  0.8014771300000000,  0.8780826700000000,  0.8185168700000000 ]
  mass: 140.907650
- symbol: Pr # 11
  coordinates: [  0.6985228700000000,  0.6219173300000000,  0.1814831300000000 ]
  mass: 140.907650
- symbol: Pr # 12
  coordinates: [  0.5000000000000000,  0.0972428600000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Si # 13
  coordinates: [  0.3398611200000000,  0.9631820800000001,  0.9702024299999999 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.1601388800000000,  0.4631820800000000,  0.5297975700000001 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.1601388800000000,  0.5368179199999999,  0.0297975700000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.3398611200000000,  0.0368179200000000,  0.4702024300000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.8398611200000000,  0.4631820800000000,  0.9702024299999999 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6601388800000000,  0.9631820800000001,  0.5297975700000001 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.6601388800000000,  0.0368179200000000,  0.0297975700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.8398611200000000,  0.5368179199999999,  0.4702024300000000 ]
  mass: 28.085500
- symbol: S  # 21
  coordinates: [  0.2835931900000000,  0.5708250000000000,  0.5855462700000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.4333703900000000,  0.8458551600000001,  0.4558244700000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.2164068100000000,  0.0708250000000000,  0.9144537300000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3506906400000000,  0.1009663000000000,  0.6624644500000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1457481700000000,  0.7470946900000000,  0.1487558400000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.3542518300000000,  0.2470946900000000,  0.3512441600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0666296100000000,  0.6541448399999999,  0.5441755300000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2164068100000000,  0.9291750000000000,  0.4144537300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.3506906400000000,  0.8990337000000000,  0.1624644500000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1493093600000000,  0.6009663000000000,  0.8375355500000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3542518300000000,  0.7529053100000000,  0.8512441600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.4333703900000000,  0.1541448400000000,  0.9558244700000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.1493093600000000,  0.3990337000000000,  0.3375355500000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.1457481700000000,  0.2529053100000000,  0.6487558400000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.0666296100000000,  0.3458551600000000,  0.0441755300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2835931900000000,  0.4291750000000000,  0.0855462700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7835931900000001,  0.0708250000000000,  0.5855462700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.9333703900000000,  0.3458551600000000,  0.4558244700000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7164068099999999,  0.5708250000000000,  0.9144537300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.8506906400000001,  0.6009663000000000,  0.6624644500000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.6457481700000000,  0.2470946900000000,  0.1487558400000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8542518300000000,  0.7470946900000000,  0.3512441600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.5666296100000000,  0.1541448400000000,  0.5441755300000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.7164068099999999,  0.4291750000000000,  0.4144537300000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.8506906400000001,  0.3990337000000000,  0.1624644500000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6493093599999999,  0.1009663000000000,  0.8375355500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.8542518300000000,  0.2529053100000000,  0.8512441600000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.9333703900000000,  0.6541448399999999,  0.9558244700000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6493093599999999,  0.8990337000000000,  0.3375355500000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.6457481700000000,  0.7529053100000000,  0.6487558400000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.5666296100000000,  0.8458551600000001,  0.0441755300000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7835931900000001,  0.9291750000000000,  0.0855462700000000 ]
  mass: 32.065000
- symbol: I  # 53
  coordinates: [  0.0000000000000000,  0.0137261200000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 54
  coordinates: [  0.0000000000000000,  0.9862738800000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: I  # 55
  coordinates: [  0.5000000000000000,  0.5137261200000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 56
  coordinates: [  0.5000000000000000,  0.4862738800000000,  0.7500000000000000 ]
  mass: 126.904470
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