Materials id 558588 / BaPt2S3 / P4_12_12 (92)

Phonon band structure

../../_images/mp-558588-band.png

Phonon DOS

../../_images/mp-558588-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558588-tprops.png

POSCAR.yaml

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

lattice:
- [    11.0204709500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.0204709500000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.1019615599999995 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.8988436300000000,  0.6775684199999999,  0.2514657200000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.8224315800000001,  0.3988436300000000,  0.5014657200000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.6775684199999999,  0.8988436300000000,  0.7485342800000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.6011563700000000,  0.1775684200000000,  0.9985342800000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.1775684200000000,  0.6011563700000000,  0.0014657200000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.1011563700000000,  0.3224315800000000,  0.7514657200000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.3948797700000000,  0.3948797700000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.3224315800000000,  0.1011563700000000,  0.2485342800000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.3988436300000000,  0.8224315800000001,  0.4985342800000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.1051202300000000,  0.8948797700000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.8948797700000000,  0.1051202300000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.6051202300000000,  0.6051202300000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Pt # 13
  coordinates: [  0.6341513700000000,  0.0400635500000000,  0.3670591900000000 ]
  mass: 195.084000
- symbol: Pt # 14
  coordinates: [  0.3576162600000000,  0.2698235100000000,  0.8681661800000000 ]
  mass: 195.084000
- symbol: Pt # 15
  coordinates: [  0.1108345400000000,  0.1108345400000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 16
  coordinates: [  0.0400635500000000,  0.6341513700000000,  0.6329408100000000 ]
  mass: 195.084000
- symbol: Pt # 17
  coordinates: [  0.3855768600000000,  0.6144231400000000,  0.7500000000000000 ]
  mass: 195.084000
- symbol: Pt # 18
  coordinates: [  0.8891654600000000,  0.8891654600000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 19
  coordinates: [  0.7698235100000000,  0.1423837400000000,  0.6181661800000000 ]
  mass: 195.084000
- symbol: Pt # 20
  coordinates: [  0.1341513700000000,  0.4599364500000000,  0.3829408100000000 ]
  mass: 195.084000
- symbol: Pt # 21
  coordinates: [  0.8855768600000000,  0.8855768600000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 22
  coordinates: [  0.7301764900000000,  0.6423837400000000,  0.6318338200000000 ]
  mass: 195.084000
- symbol: Pt # 23
  coordinates: [  0.8576162600000000,  0.2301764900000000,  0.8818338200000000 ]
  mass: 195.084000
- symbol: Pt # 24
  coordinates: [  0.2301764900000000,  0.8576162600000000,  0.1181661800000000 ]
  mass: 195.084000
- symbol: Pt # 25
  coordinates: [  0.6108345400000000,  0.3891654600000000,  0.7500000000000000 ]
  mass: 195.084000
- symbol: Pt # 26
  coordinates: [  0.4599364500000000,  0.1341513700000000,  0.6170591900000000 ]
  mass: 195.084000
- symbol: Pt # 27
  coordinates: [  0.5400635499999999,  0.8658486300000000,  0.1170591900000000 ]
  mass: 195.084000
- symbol: Pt # 28
  coordinates: [  0.1144231400000000,  0.1144231400000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 29
  coordinates: [  0.1423837400000000,  0.7698235100000000,  0.3818338200000000 ]
  mass: 195.084000
- symbol: Pt # 30
  coordinates: [  0.6423837400000000,  0.7301764900000000,  0.3681661800000000 ]
  mass: 195.084000
- symbol: Pt # 31
  coordinates: [  0.8658486300000000,  0.5400635499999999,  0.8829408100000000 ]
  mass: 195.084000
- symbol: Pt # 32
  coordinates: [  0.3891654600000000,  0.6108345400000000,  0.2500000000000000 ]
  mass: 195.084000
- symbol: Pt # 33
  coordinates: [  0.9599364500000001,  0.3658486300000000,  0.1329408100000000 ]
  mass: 195.084000
- symbol: Pt # 34
  coordinates: [  0.6144231400000000,  0.3855768600000000,  0.2500000000000000 ]
  mass: 195.084000
- symbol: Pt # 35
  coordinates: [  0.3658486300000000,  0.9599364500000001,  0.8670591900000000 ]
  mass: 195.084000
- symbol: Pt # 36
  coordinates: [  0.2698235100000000,  0.3576162600000000,  0.1318338200000000 ]
  mass: 195.084000
- symbol: S  # 37
  coordinates: [  0.1139450300000000,  0.3211060000000000,  0.2513963200000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1788940000000000,  0.6139450300000000,  0.5013963200000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5975300600000000,  0.5975300600000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3200799600000000,  0.1120546600000000,  0.9820636200000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.5990540300000000,  0.5942227500000000,  0.2385425100000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6799200399999999,  0.8879453400000000,  0.4820636200000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.0975300600000000,  0.9024699400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0942227500000000,  0.9009459700000000,  0.9885425100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3252039800000000,  0.1057126600000000,  0.4815232900000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.8211060000000000,  0.3860549700000000,  0.0013963200000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.0990540300000000,  0.9057772500000000,  0.5114574900000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.1747960200000000,  0.6057126600000000,  0.7684767100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.3942873400000000,  0.8252039799999999,  0.7315232900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.9009459700000000,  0.0942227500000000,  0.0114574900000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.8252039799999999,  0.3942873400000000,  0.2684767100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3211060000000000,  0.1139450300000000,  0.7486036800000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.8942873400000000,  0.6747960200000001,  0.0184767100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.1120546600000000,  0.3200799600000000,  0.0179363800000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6120546600000000,  0.1799200400000000,  0.7320636200000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6139450300000000,  0.1788940000000000,  0.4986036800000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.4024699400000000,  0.4024699400000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.6747960200000001,  0.8942873400000000,  0.9815232900000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.9057772500000000,  0.0990540300000000,  0.4885425100000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.4009459700000000,  0.4057772500000000,  0.7385425100000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.1799200400000000,  0.6120546600000000,  0.2679363800000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.6057126600000000,  0.1747960200000000,  0.2315232900000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.8200799600000001,  0.3879453400000000,  0.7679363800000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.9024699400000000,  0.0975300600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.8860549700000000,  0.6788940000000000,  0.7513963200000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.3879453400000000,  0.8200799600000001,  0.2320636200000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.8879453400000000,  0.6799200399999999,  0.5179363800000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.5942227500000000,  0.5990540300000000,  0.7614574900000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.6788940000000000,  0.8860549700000000,  0.2486036800000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.1057126600000000,  0.3252039800000000,  0.5184767100000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.3860549700000000,  0.8211060000000000,  0.9986036800000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.4057772500000000,  0.4009459700000000,  0.2614574900000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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