Materials id 15073 / BaSmC2O6F / R-3m (166)

Phonon band structure

../../_images/mp-15073-band.png

Phonon DOS

../../_images/mp-15073-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15073-tprops.png

POSCAR.yaml

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

lattice:
- [     4.9943060299999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.4971530300000002,     4.3251958999999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    37.5445300599999996 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2077077100000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1256256200000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2731599300000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0601734100000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5410410500000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4589589500000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6064932600000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3935067400000000 ]
  mass: 12.010700
- symbol: C  # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8743743800000000 ]
  mass: 12.010700
- symbol: C  # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7922922900000000 ]
  mass: 12.010700
- symbol: C  # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9398265900000000 ]
  mass: 12.010700
- symbol: C  # 12
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7268400699999999 ]
  mass: 12.010700
- symbol: O  # 13
  coordinates: [  0.8507697500000000,  0.1492302500000000,  0.1265509500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2984605100000000,  0.1492302500000000,  0.1265509500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6311507600000000,  0.8155753700000000,  0.0611073100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1844246300000000,  0.8155753700000000,  0.0611073100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1844246300000000,  0.3688492400000000,  0.0611073100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4822420400000000,  0.9644840900000000,  0.2722260200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0355159100000000,  0.5177579600000000,  0.2722260200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4822420400000000,  0.5177579600000000,  0.2722260200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3682061600000000,  0.1841030800000000,  0.2067823800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8158969200000000,  0.1841030800000000,  0.2067823800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8158969200000000,  0.6317938400000001,  0.2067823800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8507697500000000,  0.7015394900000000,  0.1265509500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5174364100000000,  0.4825635900000000,  0.4598842900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9651271700000000,  0.4825635900000000,  0.4598842900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2978174200000000,  0.1489087100000000,  0.3944406500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8510912899999999,  0.1489087100000000,  0.3944406500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8510912899999999,  0.7021825800000000,  0.3944406500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1489087100000000,  0.2978174200000000,  0.6055593500000001 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7021825800000000,  0.8510912899999999,  0.6055593500000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1489087100000000,  0.8510912899999999,  0.6055593500000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0348728300000000,  0.5174364100000000,  0.5401157100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4825635900000000,  0.5174364100000000,  0.5401157100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4825635900000000,  0.9651271700000000,  0.5401157100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5174364100000000,  0.0348728300000000,  0.4598842900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1841030800000000,  0.8158969200000000,  0.7932176200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6317938400000001,  0.8158969200000000,  0.7932176200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9644840900000000,  0.4822420400000000,  0.7277739800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5177579600000000,  0.4822420400000000,  0.7277739800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5177579600000000,  0.0355159100000000,  0.7277739800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8155753700000000,  0.6311507600000000,  0.9388926900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3688492400000000,  0.1844246300000000,  0.9388926900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8155753700000000,  0.1844246300000000,  0.9388926900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7015394900000000,  0.8507697500000000,  0.8734490499999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1492302500000000,  0.8507697500000000,  0.8734490499999999 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1492302500000000,  0.2984605100000000,  0.8734490499999999 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1841030800000000,  0.3682061600000000,  0.7932176200000000 ]
  mass: 15.999400
- symbol: F  # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3151128600000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0182204700000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6484461900000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3515538100000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9817795300000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6848871399999999 ]
  mass: 18.998403
- symbol: Ba # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 137.327000
- symbol: Sm # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2550312600000000 ]
  mass: 150.360000
- symbol: Sm # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0783020700000000 ]
  mass: 150.360000
- symbol: Sm # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5883646000000000 ]
  mass: 150.360000
- symbol: Sm # 64
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4116354000000000 ]
  mass: 150.360000
- symbol: Sm # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9216979300000000 ]
  mass: 150.360000
- symbol: Sm # 66
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7449687400000000 ]
  mass: 150.360000
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

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