Materials id 14252 / Ca3UO6 / R-3 (148)

Phonon band structure

../../_images/mp-14252-band.png

Phonon DOS

../../_images/mp-14252-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14252-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5649995499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.7824997700000003,     8.2835325999999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3361386399999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6366434600000000,  0.5034223300000000,  0.4278193500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4965776700000000,  0.1332211300000000,  0.4278193500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8667788700000000,  0.3633565400000000,  0.4278193500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3633565400000000,  0.4965776700000000,  0.5721806500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5034223300000000,  0.8667788700000000,  0.5721806500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1332211300000000,  0.6366434600000000,  0.5721806500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0262677700000000,  0.8448025500000000,  0.3858983000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1551974500000000,  0.1814652100000000,  0.3858983000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1814652100000000,  0.0262677700000000,  0.6141017000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8448025500000000,  0.8185347900000000,  0.6141017000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9737322300000000,  0.1551974500000000,  0.6141017000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8185347900000000,  0.9737322300000000,  0.3858983000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3033101300000000,  0.8367556700000000,  0.7611526800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1632443300000000,  0.4665544600000000,  0.7611526800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5334455400000000,  0.6966898700000000,  0.7611526800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0300232000000000,  0.8299110000000000,  0.9055139800000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1700890000000000,  0.2001122000000000,  0.9055139800000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7998878000000000,  0.9699768000000000,  0.9055139800000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6929344400000000,  0.1781358900000000,  0.7192316300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8218641100000000,  0.5147985400000000,  0.7192316300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8481318799999999,  0.3596011100000000,  0.9474350400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5114692199999999,  0.1518681200000000,  0.9474350400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6403988900000001,  0.4885307800000000,  0.9474350400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4852014600000000,  0.3070655600000000,  0.7192316300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9699768000000000,  0.1700890000000000,  0.0944860200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8299110000000000,  0.7998878000000000,  0.0944860200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2001122000000000,  0.0300232000000000,  0.0944860200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6966898700000000,  0.1632443300000000,  0.2388473200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8367556700000000,  0.5334455400000000,  0.2388473200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4665544600000000,  0.3033101300000000,  0.2388473200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3596011100000000,  0.5114692199999999,  0.0525649600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4885307800000000,  0.8481318799999999,  0.0525649600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5147985400000000,  0.6929344400000000,  0.2807683700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1781358900000000,  0.4852014600000000,  0.2807683700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3070655600000000,  0.8218641100000000,  0.2807683700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1518681200000000,  0.6403988900000001,  0.0525649600000000 ]
  mass: 15.999400
- symbol: Ca # 37
  coordinates: [  0.7328007100000000,  0.9614754300000000,  0.7110363000000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.2286747300000000,  0.2671992900000000,  0.7110363000000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.9614754300000000,  0.2286747300000000,  0.2889637000000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.7713252700000000,  0.7328007100000000,  0.2889637000000000 ]
  mass: 40.078000
- symbol: Ca # 41
  coordinates: [  0.2671992900000000,  0.0385245700000000,  0.2889637000000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.0385245700000000,  0.7713252700000000,  0.7110363000000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.3994673700000000,  0.2948087700000000,  0.0443696400000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.8953414000000000,  0.6005326300000000,  0.0443696400000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.6281421000000000,  0.5620080700000000,  0.6222970300000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.4379919300000000,  0.0661340400000000,  0.6222970300000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.9338659600000000,  0.3718579000000000,  0.6222970300000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.7051912299999999,  0.1046586000000000,  0.0443696400000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.0661340400000000,  0.6281421000000000,  0.3777029700000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.5620080700000000,  0.9338659600000000,  0.3777029700000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.2948087700000000,  0.8953414000000000,  0.9556303600000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.1046586000000000,  0.3994673700000000,  0.9556303600000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.6005326300000000,  0.7051912299999999,  0.9556303600000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.3718579000000000,  0.4379919300000000,  0.3777029700000000 ]
  mass: 40.078000
- symbol: U  # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 238.028910
- symbol: U  # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 238.028910
- symbol: U  # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 238.028910
- symbol: U  # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 238.028910
- symbol: U  # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  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
- 58
- 59
- 60

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.

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