Materials id 16209 / K3La(PS4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-16209-band.png

Phonon DOS

../../_images/mp-16209-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16209-tprops.png

POSCAR.yaml

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

lattice:
- [     9.0528948499999995,     0.0000000000000000,     0.0387451700000000 ] # a
- [     0.0000000000000000,    17.0961374200000016,     0.0000000000000000 ] # b
- [    -0.0576209800000000,     0.0000000000000000,     9.4877254200000003 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.0050291600000000,  0.6043350400000000,  0.2571629800000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.9949708400000000,  0.1043350400000000,  0.2428370200000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.9949708400000000,  0.3956649600000000,  0.7428370200000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.0050291600000000,  0.8956649600000000,  0.7571629800000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.4751317000000000,  0.4004386000000000,  0.2776830600000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.5248683000000000,  0.9004386000000000,  0.2223169400000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.5248683000000000,  0.5995614000000000,  0.7223169400000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.4751317000000000,  0.0995614000000000,  0.7776830600000000 ]
  mass: 30.973762
- symbol: S  # 9
  coordinates: [  0.6683703900000000,  0.6568731700000000,  0.5921745100000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.3316296100000000,  0.1568731700000000,  0.9078254900000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.3316296100000000,  0.3431268300000000,  0.4078254900000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.6683703900000000,  0.8431268300000000,  0.0921745100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.4327099700000000,  0.3744771200000000,  0.0746647800000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.5672900300000000,  0.8744771200000000,  0.4253352200000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.5672900300000000,  0.6255228800000000,  0.9253352200000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.4327099700000000,  0.1255228800000000,  0.5746647800000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.0368197000000000,  0.8726246900000000,  0.9684558400000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.9631803000000000,  0.3726246900000000,  0.5315441600000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.9631803000000000,  0.1273753100000000,  0.0315441600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.0368197000000000,  0.6273753100000000,  0.4684558400000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.9525519000000000,  0.9856185400000000,  0.2493025400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.0474481000000000,  0.4856185400000000,  0.2506974600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.0474481000000000,  0.0143814600000000,  0.7506974600000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.9525519000000000,  0.5143814600000000,  0.7493025400000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.4635997800000000,  0.9804079900000000,  0.8177598300000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.5364002200000000,  0.4804079900000000,  0.6822401700000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.5364002200000000,  0.0195920100000000,  0.1822401700000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4635997800000000,  0.5195920100000000,  0.3177598300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.6869586500000000,  0.1319015000000000,  0.8274561900000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.3130413500000000,  0.6319015000000000,  0.6725438100000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3130413500000000,  0.8680985000000000,  0.1725438100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6869586500000000,  0.3680985000000000,  0.3274561900000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7846437600000000,  0.8818012200000001,  0.7220928800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2153562400000000,  0.3818012200000000,  0.7779071200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2153562400000000,  0.1181987800000000,  0.2779071200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7846437600000000,  0.6181987799999999,  0.2220928800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.1265336300000000,  0.8245325000000000,  0.6353349000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.8734663700000000,  0.3245325000000000,  0.8646651000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.8734663700000000,  0.1754675000000000,  0.3646651000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.1265336300000000,  0.6754675000000000,  0.1353349000000000 ]
  mass: 32.065000
- symbol: K  # 41
  coordinates: [  0.7327405200000000,  0.4708256000000000,  0.0146320100000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.2672594800000000,  0.9708256000000000,  0.4853679900000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.2672594800000000,  0.5291744000000000,  0.9853679900000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.7327405200000000,  0.0291744000000000,  0.5146320100000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.6116566500000000,  0.2116299200000000,  0.1300973800000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.3883433500000000,  0.7116299200000000,  0.3699026200000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.3883433500000000,  0.7883700800000000,  0.8699026200000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.6116566500000000,  0.2883700800000000,  0.6300973800000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.8800689900000001,  0.7052633200000000,  0.8752062800000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.1199310100000000,  0.2052633200000000,  0.6247937200000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.1199310100000000,  0.2947366800000000,  0.1247937200000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.8800689900000001,  0.7947366800000000,  0.3752062800000000 ]
  mass: 39.098300
- symbol: La # 53
  coordinates: [  0.7738238100000000,  0.5124267400000000,  0.4698114400000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.2261761900000000,  0.0124267400000000,  0.0301885600000000 ]
  mass: 138.905470
- symbol: La # 55
  coordinates: [  0.2261761900000000,  0.4875732600000000,  0.5301885600000000 ]
  mass: 138.905470
- symbol: La # 56
  coordinates: [  0.7738238100000000,  0.9875732600000000,  0.9698114400000000 ]
  mass: 138.905470
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