Materials id 558894 / Ba4Ti2PtO10 / Cmce (64)

Phonon band structure

../../_images/mp-558894-band.png

Phonon DOS

../../_images/mp-558894-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558894-tprops.png

POSCAR.yaml

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

lattice:
- [     5.7651302800000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3727340800000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.0747576300000006 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.5000000000000000,  0.0301948600000000,  0.1407773400000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5000000000000000,  0.2653637200000000,  0.8940212500000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0000000000000000,  0.2653637200000000,  0.6059787500000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5000000000000000,  0.4698051400000000,  0.6407773400000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.0000000000000000,  0.0301948600000000,  0.3592226600000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5000000000000000,  0.2346362800000000,  0.3940212500000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.0000000000000000,  0.4698051400000000,  0.8592226600000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.0000000000000000,  0.2346362800000000,  0.1059787500000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.0000000000000000,  0.5301948600000000,  0.1407773400000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.0000000000000000,  0.7653637200000000,  0.8940212500000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.5000000000000000,  0.7653637200000000,  0.6059787500000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.0000000000000000,  0.9698051400000000,  0.6407773400000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.5000000000000000,  0.5301948600000000,  0.3592226600000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.0000000000000000,  0.7346362800000000,  0.3940212500000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.5000000000000000,  0.9698051400000000,  0.8592226600000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.5000000000000000,  0.7346362800000000,  0.1059787500000000 ]
  mass: 137.327000
- symbol: Ti # 17
  coordinates: [  0.5000000000000000,  0.3634790400000000,  0.1551253700000000 ]
  mass: 47.867000
- symbol: Ti # 18
  coordinates: [  0.5000000000000000,  0.1365209600000000,  0.6551253700000000 ]
  mass: 47.867000
- symbol: Ti # 19
  coordinates: [  0.0000000000000000,  0.1365209600000000,  0.8448746300000000 ]
  mass: 47.867000
- symbol: Ti # 20
  coordinates: [  0.0000000000000000,  0.3634790400000000,  0.3448746300000000 ]
  mass: 47.867000
- symbol: Ti # 21
  coordinates: [  0.0000000000000000,  0.8634790400000000,  0.1551253700000000 ]
  mass: 47.867000
- symbol: Ti # 22
  coordinates: [  0.0000000000000000,  0.6365209600000000,  0.6551253700000000 ]
  mass: 47.867000
- symbol: Ti # 23
  coordinates: [  0.5000000000000000,  0.6365209600000000,  0.8448746300000000 ]
  mass: 47.867000
- symbol: Ti # 24
  coordinates: [  0.5000000000000000,  0.8634790400000000,  0.3448746300000000 ]
  mass: 47.867000
- symbol: Pt # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 26
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 27
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 28
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: O  # 29
  coordinates: [  0.0000000000000000,  0.4649763400000000,  0.6514254200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.2705919700000000,  0.8496592400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7737772600000000,  0.3902220900000000,  0.4625925600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2737772600000000,  0.3902220900000000,  0.0374074400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7500000000000000,  0.1229598700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2500000000000000,  0.1229598700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5000000000000000,  0.2294080300000000,  0.1503407600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.4649763400000000,  0.8485745800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7500000000000000,  0.3770401300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2262227400000000,  0.3902220900000000,  0.4625925600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0000000000000000,  0.2294080300000000,  0.3496592400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5000000000000000,  0.0350236600000000,  0.3485745800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2500000000000000,  0.3770401300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2262227400000000,  0.1097779100000000,  0.9625925600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7262227400000000,  0.1097779100000000,  0.5374074400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5000000000000000,  0.2705919700000000,  0.6503407600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7737772600000000,  0.1097779100000000,  0.9625925600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2737772600000000,  0.1097779100000000,  0.5374074400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0000000000000000,  0.0350236600000000,  0.1514254200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7262227400000000,  0.3902220900000000,  0.0374074400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5000000000000000,  0.9649763400000000,  0.6514254200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5000000000000000,  0.7705919700000000,  0.8496592400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2737772600000000,  0.8902220900000000,  0.4625925600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7737772600000000,  0.8902220900000000,  0.0374074400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2500000000000000,  0.6229598700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7500000000000000,  0.6229598700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0000000000000000,  0.7294080300000000,  0.1503407600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0000000000000000,  0.9649763400000000,  0.8485745800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2500000000000000,  0.8770401300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7262227400000000,  0.8902220900000000,  0.4625925600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5000000000000000,  0.7294080300000000,  0.3496592400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0000000000000000,  0.5350236600000000,  0.3485745800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7500000000000000,  0.8770401300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.7262227400000000,  0.6097779100000000,  0.9625925600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2262227400000000,  0.6097779100000000,  0.5374074400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0000000000000000,  0.7705919700000000,  0.6503407600000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2737772600000000,  0.6097779100000000,  0.9625925600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7737772600000000,  0.6097779100000000,  0.5374074400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5000000000000000,  0.5350236600000000,  0.1514254200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2262227400000000,  0.8902220900000000,  0.0374074400000000 ]
  mass: 15.999400
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

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