Materials id 572833 / Cs3Sm(PS4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-572833-band.png

Phonon DOS

../../_images/mp-572833-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-572833-tprops.png

POSCAR.yaml

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

lattice:
- [    15.2012537900000009,     0.0000000000000000,    -0.0150752600000000 ] # a
- [     0.0000000000000000,     6.8674452600000002,     0.0000000000000000 ] # b
- [   -12.5998192699999993,     0.0000000000000000,    15.1688786600000007 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.8443229700000000,  0.2627645900000000,  0.1191693800000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.9329075100000001,  0.2591472100000000,  0.3846737700000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.0670924900000000,  0.7591472100000000,  0.1153262300000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.1556770300000000,  0.7627645900000000,  0.3808306200000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.5833703500000000,  0.7563066400000000,  0.9746929200000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.0670924900000000,  0.7408527900000000,  0.6153262300000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.4166296500000000,  0.2436933600000000,  0.0253070800000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.8443229700000000,  0.2372354100000000,  0.6191693800000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.4166296500000000,  0.2563066400000000,  0.5253070800000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.5833703500000000,  0.7436933600000000,  0.4746929200000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.9329075100000001,  0.2408527900000000,  0.8846737700000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.1556770300000000,  0.7372354100000000,  0.8808306200000000 ]
  mass: 132.905452
- symbol: Sm # 13
  coordinates: [  0.3513878900000000,  0.2353501200000000,  0.2293380100000000 ]
  mass: 150.360000
- symbol: Sm # 14
  coordinates: [  0.6486121100000000,  0.7353501200000000,  0.2706619900000000 ]
  mass: 150.360000
- symbol: Sm # 15
  coordinates: [  0.3513878900000000,  0.2646498800000000,  0.7293380100000000 ]
  mass: 150.360000
- symbol: Sm # 16
  coordinates: [  0.6486121100000000,  0.7646498800000000,  0.7706619900000000 ]
  mass: 150.360000
- symbol: P  # 17
  coordinates: [  0.1930788600000000,  0.2604422700000000,  0.2774985300000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.3468987800000000,  0.7218838700000000,  0.6292218300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.1930788600000000,  0.2395577300000000,  0.7774985300000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.6531012200000000,  0.2781161300000000,  0.3707781700000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.8069211400000000,  0.7604422700000000,  0.2225014700000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.6531012200000000,  0.2218838700000000,  0.8707781700000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8069211400000000,  0.7395577300000000,  0.7225014700000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.3468987800000000,  0.7781161300000000,  0.1292218300000000 ]
  mass: 30.973762
- symbol: S  # 25
  coordinates: [  0.2984495400000000,  0.0033620300000000,  0.8163276100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.4444769600000000,  0.7508675800000000,  0.5919122500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.2394779700000000,  0.4864374500000000,  0.5706874800000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4590071900000000,  0.6536891700000000,  0.7614702300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7015504600000000,  0.5033620300000000,  0.6836723900000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.8889409600000000,  0.7337666000000000,  0.6733258600000001 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7605220300000000,  0.5135625500000000,  0.4293125200000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7064929700000000,  0.9856780500000000,  0.6819246700000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.9041439600000000,  0.7433740900000000,  0.8570283300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2509916500000000,  0.5329364700000000,  0.0960212500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.7605220300000000,  0.9864374500000000,  0.9293125200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7064929700000000,  0.5143219500000000,  0.1819246700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.2984495400000000,  0.4966379700000000,  0.3163276100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.7490083500000000,  0.4670635300000000,  0.9039787500000001 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1110590400000000,  0.2662334000000000,  0.3266741400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5409928100000000,  0.3463108300000000,  0.2385297700000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2935070300000000,  0.0143219500000000,  0.3180753300000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2935070300000000,  0.4856780500000000,  0.8180753300000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.5409928100000000,  0.1536891700000000,  0.7385297700000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.2509916500000000,  0.9670635300000000,  0.5960212499999999 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.7490083500000000,  0.0329364700000000,  0.4039787500000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.4590071900000000,  0.8463108300000000,  0.2614702300000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.5555230400000000,  0.2508675800000000,  0.9080877500000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.1110590400000000,  0.2337666000000000,  0.8266741399999999 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.4444769600000000,  0.7491324200000000,  0.0919122500000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.9041439600000000,  0.7566259100000000,  0.3570283300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7015504600000000,  0.9966379700000000,  0.1836723900000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.0958560400000000,  0.2433740900000000,  0.6429716700000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.2394779700000000,  0.0135625500000000,  0.0706874800000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.8889409600000000,  0.7662334000000000,  0.1733258600000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.0958560400000000,  0.2566259100000000,  0.1429716700000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.5555230400000000,  0.2491324200000000,  0.4080877500000000 ]
  mass: 32.065000
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