Materials id 572442 / Cs3Nd(PS4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-572442-band.png

Phonon DOS

../../_images/mp-572442-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-572442-tprops.png

POSCAR.yaml

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

lattice:
- [    15.2636213299999994,     0.0000000000000000,    -0.0109898500000000 ] # a
- [     0.0000000000000000,     6.8811863600000001,     0.0000000000000000 ] # b
- [   -12.7363565699999999,     0.0000000000000000,    15.2434764400000002 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.1546669300000000,  0.7615453400000000,  0.3803740300000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.0701675000000000,  0.7571517300000000,  0.1184572000000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.5847346700000000,  0.7445168000000000,  0.4739547400000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.4152653300000000,  0.2554832000000000,  0.5260452600000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.4152653300000000,  0.2445168000000000,  0.0260452600000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.8453330700000000,  0.2615453400000000,  0.1196259700000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.1546669300000000,  0.7384546600000000,  0.8803740300000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.5847346700000000,  0.7554832000000000,  0.9739547400000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.0701675000000000,  0.7428482700000000,  0.6184572000000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.9298325000000000,  0.2571517300000000,  0.3815428000000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.9298325000000000,  0.2428482700000000,  0.8815428000000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.8453330700000000,  0.2384546600000000,  0.6196259700000000 ]
  mass: 132.905452
- symbol: Nd # 13
  coordinates: [  0.3512345100000000,  0.2348568000000000,  0.2296996300000000 ]
  mass: 144.242000
- symbol: Nd # 14
  coordinates: [  0.6487654899999999,  0.7348568000000000,  0.2703003700000000 ]
  mass: 144.242000
- symbol: Nd # 15
  coordinates: [  0.6487654899999999,  0.7651432000000000,  0.7703003700000000 ]
  mass: 144.242000
- symbol: Nd # 16
  coordinates: [  0.3512345100000000,  0.2651432000000000,  0.7296996300000000 ]
  mass: 144.242000
- symbol: P  # 17
  coordinates: [  0.1936875800000000,  0.2591220100000000,  0.2793938200000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.6552401799999999,  0.2232125900000000,  0.8721066400000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.1936875800000000,  0.2408779900000000,  0.7793938200000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.3447598200000000,  0.7767874100000000,  0.1278933600000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.3447598200000000,  0.7232125900000000,  0.6278933600000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.8063124200000000,  0.7591220100000000,  0.2206061800000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8063124200000000,  0.7408779900000000,  0.7206061800000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.6552401799999999,  0.2767874100000000,  0.3721066400000000 ]
  mass: 30.973762
- symbol: S  # 25
  coordinates: [  0.1110814200000000,  0.2649335100000000,  0.3273987500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.5578621600000000,  0.2499728500000000,  0.9089721500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7507371500000000,  0.0315483100000000,  0.4061543600000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2492628500000000,  0.9684516900000000,  0.5938456400000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2943849500000000,  0.0139098400000000,  0.3206343800000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2984808100000000,  0.4956899500000000,  0.3182738700000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7623638600000000,  0.5115980300000000,  0.4303953800000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5444361900000000,  0.1598536700000000,  0.7399411200000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.9034064400000000,  0.7452999500000000,  0.8545159000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0965935600000000,  0.2547000500000000,  0.1454841000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2376361400000000,  0.0115980300000000,  0.0696046200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0965935600000000,  0.2452999500000000,  0.6454841000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.4421378400000000,  0.7500271500000000,  0.0910278500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5578621600000000,  0.2500271500000000,  0.4089721500000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7623638600000000,  0.9884019700000000,  0.9303953800000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7015191900000000,  0.9956899500000000,  0.1817261300000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.1110814200000000,  0.2350664900000000,  0.8273987500000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2492628500000000,  0.5315483100000000,  0.0938456400000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.4421378400000000,  0.7499728500000000,  0.5910278500000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.2943849500000000,  0.4860901600000000,  0.8206343800000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.9034064400000000,  0.7547000500000000,  0.3545159000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.2984808100000000,  0.0043100500000000,  0.8182738700000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.7507371500000000,  0.4684516900000000,  0.9061543600000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.8889185800000000,  0.7649335100000000,  0.1726012500000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.7056150500000000,  0.5139098400000000,  0.1793656200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5444361900000000,  0.3401463300000000,  0.2399411200000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.4555638100000000,  0.8401463300000001,  0.2600588800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7056150500000000,  0.9860901600000000,  0.6793656200000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.8889185800000000,  0.7350664900000000,  0.6726012500000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.4555638100000000,  0.6598536699999999,  0.7600588800000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.2376361400000000,  0.4884019700000000,  0.5696046200000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7015191900000000,  0.5043100500000000,  0.6817261300000000 ]
  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