Materials id 553909 / Tl2(SeO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-553909-band.png

Phonon DOS

../../_images/mp-553909-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553909-tprops.png

POSCAR.yaml

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

lattice:
- [     4.6188166500000003,     0.0000000000000000,     0.0253425200000000 ] # a
- [     0.0000000000000000,    11.3182216699999998,     0.0000000000000000 ] # b
- [    -2.8821691000000000,     0.0000000000000000,    16.8809712099999985 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.1156536600000000,  0.9400607600000001,  0.2939769300000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.8843463400000000,  0.4400607600000000,  0.2060230700000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.3928859300000000,  0.1507489800000000,  0.1246734400000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.3928859300000000,  0.3492510200000000,  0.6246734400000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.8843463400000000,  0.0599392400000000,  0.7060230700000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.6071140700000000,  0.6507489800000000,  0.3753265600000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.1156536600000000,  0.5599392399999999,  0.7939769300000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.6071140700000000,  0.8492510200000000,  0.8753265600000000 ]
  mass: 204.383300
- symbol: Se # 9
  coordinates: [  0.3750995300000000,  0.6800609700000000,  0.1898364900000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.8110264700000001,  0.9447599800000001,  0.0873141400000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.3750995300000000,  0.8199390300000000,  0.6898364900000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.7316250300000000,  0.6020012200000000,  0.9532837900000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.2683749700000000,  0.1020012200000000,  0.5467162100000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.2683749700000000,  0.3979987800000000,  0.0467162100000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.1889735300000000,  0.0552400200000000,  0.9126858600000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.6249004700000000,  0.3199390300000000,  0.8101635100000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.1889735300000000,  0.4447599800000000,  0.4126858600000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.6249004700000000,  0.1800609700000000,  0.3101635100000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.8110264700000001,  0.5552400199999999,  0.5873141400000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7316250300000000,  0.8979987800000000,  0.4532837900000000 ]
  mass: 78.960000
- symbol: O  # 21
  coordinates: [  0.9083873099999999,  0.8741561900000000,  0.1770935400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8607125500000000,  0.6649004400000000,  0.8715078200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1392874500000000,  0.1649004400000000,  0.6284921800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5698143300000000,  0.4755070300000000,  0.0901709600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9430250100000001,  0.1080485600000000,  0.3417931700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4372825700000000,  0.9674763199999999,  0.0824402900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0569749900000000,  0.8919514400000000,  0.6582068300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4040201700000000,  0.2652986800000000,  0.0194572100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1392874500000000,  0.3350995600000000,  0.1284921800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9083873099999999,  0.6258438100000000,  0.6770935400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0938418000000000,  0.9091266600000000,  0.8912811100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5627174300000000,  0.4674763200000000,  0.4175597100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8607125500000000,  0.8350995600000000,  0.3715078200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4254065700000000,  0.0711652100000000,  0.2498015300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5959798300000000,  0.7652986800000000,  0.4805427900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9430250100000001,  0.3919514400000000,  0.8417931700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4040201700000000,  0.2347013200000000,  0.5194572100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6681072000000000,  0.2417062400000000,  0.7239766200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5745934300000000,  0.5711652100000000,  0.2501984700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4301856700000000,  0.9755070300000001,  0.4098290400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0916126900000000,  0.3741561900000000,  0.3229064600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4254065700000000,  0.4288347900000000,  0.7498015300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9061582000000000,  0.4091266600000000,  0.6087188900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0569749900000000,  0.6080485600000000,  0.1582068300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5698143300000000,  0.0244929700000000,  0.5901709600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0916126900000000,  0.1258438100000000,  0.8229064600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3318928000000000,  0.7582937600000000,  0.2760233800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5627174300000000,  0.0325236800000000,  0.9175597100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0938418000000000,  0.5908733400000000,  0.3912811100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9061582000000000,  0.0908733400000000,  0.1087188900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4301856700000000,  0.5244929699999999,  0.9098290400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3318928000000000,  0.7417062400000000,  0.7760233800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4372825700000000,  0.5325236800000001,  0.5824402900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5745934300000000,  0.9288347900000000,  0.7501984700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6681072000000000,  0.2582937600000000,  0.2239766200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5959798300000000,  0.7347013200000000,  0.9805427900000000 ]
  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

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