Materials id 19992 / La6UO12 / R-3 (148)

Phonon band structure

../../_images/mp-19992-band.png

Phonon DOS

../../_images/mp-19992-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-19992-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3850270499999997,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -5.1925135300000003,     8.9936972399999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9037515099999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1899870200000000,  0.2258343700000000,  0.4029398900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0358473400000000,  0.8100129800000000,  0.4029398900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7741656300000000,  0.9641526600000000,  0.4029398900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8100129800000000,  0.7741656300000000,  0.5970601100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9641526600000000,  0.1899870200000000,  0.5970601100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2258343700000000,  0.0358473400000000,  0.5970601100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1426129300000000,  0.6259590300000000,  0.5602834600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6259590300000000,  0.4833461000000000,  0.4397165400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5166539000000000,  0.1426129300000000,  0.4397165400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8573870700000000,  0.3740409700000000,  0.4397165400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3740409700000000,  0.5166539000000000,  0.5602834600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4833461000000000,  0.8573870700000000,  0.5602834600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8566536900000000,  0.5591677000000000,  0.7362732200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7025140000000000,  0.1433463100000000,  0.7362732200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4408323000000000,  0.2974860000000000,  0.7362732200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4766796400000000,  0.1074989600000000,  0.9303934400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6308193300000000,  0.5233203600000000,  0.9303934400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8925010400000000,  0.3691806700000000,  0.9303934400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8092796000000000,  0.9592923600000000,  0.8936167900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2926257000000000,  0.8166794300000000,  0.7730498800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1833205700000000,  0.4759462700000000,  0.7730498800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5240537300000000,  0.7073743000000000,  0.7730498800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0407076400000000,  0.8499872400000000,  0.8936167900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1500127600000000,  0.1907204000000000,  0.8936167900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5233203600000000,  0.8925010400000000,  0.0696065600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3691806700000000,  0.4766796400000000,  0.0696065600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1074989600000000,  0.6308193300000000,  0.0696065600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1433463100000000,  0.4408323000000000,  0.2637267800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2974860000000000,  0.8566536900000000,  0.2637267800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5591677000000000,  0.7025140000000000,  0.2637267800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4759462700000000,  0.2926257000000000,  0.2269501200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9592923600000000,  0.1500127600000000,  0.1063832100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8499872400000000,  0.8092796000000000,  0.1063832100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1907204000000000,  0.0407076400000000,  0.1063832100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7073743000000000,  0.1833205700000000,  0.2269501200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8166794300000000,  0.5240537300000000,  0.2269501200000000 ]
  mass: 15.999400
- symbol: La # 37
  coordinates: [  0.2096834800000000,  0.2536242700000000,  0.6463976200000000 ]
  mass: 138.905470
- symbol: La # 38
  coordinates: [  0.0439407900000000,  0.7903165200000000,  0.6463976200000000 ]
  mass: 138.905470
- symbol: La # 39
  coordinates: [  0.7463757300000000,  0.9560592100000000,  0.6463976200000000 ]
  mass: 138.905470
- symbol: La # 40
  coordinates: [  0.7903165200000000,  0.7463757300000000,  0.3536023800000000 ]
  mass: 138.905470
- symbol: La # 41
  coordinates: [  0.9560592100000000,  0.2096834800000000,  0.3536023800000000 ]
  mass: 138.905470
- symbol: La # 42
  coordinates: [  0.2536242700000000,  0.0439407900000000,  0.3536023800000000 ]
  mass: 138.905470
- symbol: La # 43
  coordinates: [  0.8763501500000000,  0.5869576100000000,  0.9797309600000000 ]
  mass: 138.905470
- symbol: La # 44
  coordinates: [  0.7106074600000000,  0.1236498500000000,  0.9797309600000000 ]
  mass: 138.905470
- symbol: La # 45
  coordinates: [  0.4130423900000000,  0.2893925400000000,  0.9797309600000000 ]
  mass: 138.905470
- symbol: La # 46
  coordinates: [  0.4569831900000000,  0.0797090600000000,  0.6869357100000000 ]
  mass: 138.905470
- symbol: La # 47
  coordinates: [  0.6227258800000000,  0.5430168100000000,  0.6869357100000000 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.9202909400000000,  0.3772741200000000,  0.6869357100000000 ]
  mass: 138.905470
- symbol: La # 49
  coordinates: [  0.5430168100000000,  0.9202909400000000,  0.3130642900000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.3772741200000000,  0.4569831900000000,  0.3130642900000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.0797090600000000,  0.6227258800000000,  0.3130642900000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.1236498500000000,  0.4130423900000000,  0.0202690400000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.2893925400000000,  0.8763501500000000,  0.0202690400000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.5869576100000000,  0.7106074600000000,  0.0202690400000000 ]
  mass: 138.905470
- symbol: U  # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 238.028910
- symbol: U  # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 238.028910
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

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