Materials id 543034 / Ba3Zn6Si4TeO20 / C2/m (12)

Phonon band structure

../../_images/mp-543034-band.png

Phonon DOS

../../_images/mp-543034-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-543034-tprops.png

POSCAR.yaml

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

lattice:
- [    15.9325806100000005,     0.0000000000000000,     0.0293631000000000 ] # a
- [     0.0000000000000000,    11.5242969800000008,     0.0000000000000000 ] # b
- [    -1.5192907800000000,     0.0000000000000000,     4.9134388500000004 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.7130829800000000,  0.5000000000000000,  0.7505623500000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.2869170200000000,  0.5000000000000000,  0.2494376500000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.2130829800000000,  0.0000000000000000,  0.7505623500000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.7869170200000000,  0.0000000000000000,  0.2494376500000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Zn # 7
  coordinates: [  0.0000000000000000,  0.8459375099999999,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.0000000000000000,  0.1540624900000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.8561871500000000,  0.7793900200000000,  0.8276568500000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.1438128500000000,  0.7793900200000000,  0.1723431500000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.1438128500000000,  0.2206099800000000,  0.1723431500000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.8561871500000000,  0.2206099800000000,  0.8276568500000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.5000000000000000,  0.3459375100000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.5000000000000000,  0.6540624900000001,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.3561871500000000,  0.2793900200000000,  0.8276568500000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.6438128500000000,  0.2793900200000000,  0.1723431500000000 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.6438128500000000,  0.7206099800000000,  0.1723431500000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.3561871500000000,  0.7206099800000000,  0.8276568500000000 ]
  mass: 65.409000
- symbol: Si # 19
  coordinates: [  0.8503356800000000,  0.6310606600000001,  0.3431359700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.1496643200000000,  0.6310606600000001,  0.6568640300000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.1496643200000000,  0.3689393400000000,  0.6568640300000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.8503356800000000,  0.3689393400000000,  0.3431359700000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.3503356800000000,  0.1310606600000000,  0.3431359700000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.6496643200000000,  0.1310606600000000,  0.6568640300000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6496643200000000,  0.8689393399999999,  0.6568640300000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.3503356800000000,  0.8689393399999999,  0.3431359700000000 ]
  mass: 28.085500
- symbol: Te # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 28
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: O  # 29
  coordinates: [  0.7488133700000000,  0.6333044700000000,  0.3444421100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2511866300000000,  0.6333044700000000,  0.6555578900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2511866300000000,  0.3666955300000000,  0.6555578900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7488133700000000,  0.3666955300000000,  0.3444421100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9106682200000000,  0.7262960300000000,  0.5519144499999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0893317800000000,  0.7262960300000000,  0.4480855500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0893317800000000,  0.2737039700000000,  0.4480855500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9106682200000000,  0.2737039700000000,  0.5519144499999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8586804200000000,  0.6354708900000000,  0.0339793900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1413195800000000,  0.6354708900000000,  0.9660206099999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1413195800000000,  0.3645291100000000,  0.9660206099999999 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8586804200000000,  0.3645291100000000,  0.0339793900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5696411400000000,  0.5000000000000000,  0.3699300300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4303588600000000,  0.5000000000000000,  0.6300699700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9281211600000000,  0.8816931400000000,  0.1067286200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0718788400000000,  0.8816931400000000,  0.8932713799999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0718788400000000,  0.1183068600000000,  0.8932713799999999 ]
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- symbol: O  # 46
  coordinates: [  0.9281211600000000,  0.1183068600000000,  0.1067286200000000 ]
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- symbol: O  # 47
  coordinates: [  0.8911353900000000,  0.5000000000000000,  0.4670027900000000 ]
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- symbol: O  # 50
  coordinates: [  0.7511866300000000,  0.1333044700000000,  0.6555578900000000 ]
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- symbol: O  # 51
  coordinates: [  0.7511866300000000,  0.8666955300000000,  0.6555578900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2488133700000000,  0.8666955300000000,  0.3444421100000000 ]
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- symbol: O  # 53
  coordinates: [  0.4106682200000000,  0.2262960300000000,  0.5519144499999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5893317800000000,  0.2262960300000000,  0.4480855500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5893317800000000,  0.7737039700000000,  0.4480855500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4106682200000000,  0.7737039700000000,  0.5519144499999999 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3586804200000000,  0.1354708900000000,  0.0339793900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6413195800000000,  0.1354708900000000,  0.9660206099999999 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6413195800000000,  0.8645291100000000,  0.9660206099999999 ]
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- symbol: O  # 60
  coordinates: [  0.3586804200000000,  0.8645291100000000,  0.0339793900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0696411400000000,  0.0000000000000000,  0.3699300300000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9303588600000000,  0.0000000000000000,  0.6300699700000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4281211600000000,  0.3816931400000000,  0.1067286200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5718788400000000,  0.3816931400000000,  0.8932713799999999 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.5718788400000000,  0.6183068600000000,  0.8932713799999999 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4281211600000000,  0.6183068600000000,  0.1067286200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3911353900000000,  0.0000000000000000,  0.4670027900000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6088646100000000,  0.0000000000000000,  0.5329972100000000 ]
  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