Materials id 31249 / La2Te4O11 / C2/c (15)

Phonon band structure

../../_images/mp-31249-band.png

Phonon DOS

../../_images/mp-31249-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31249-tprops.png

POSCAR.yaml

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

lattice:
- [    12.6836259899999995,     0.0000000000000000,    -0.1226557700000000 ] # a
- [     0.0000000000000000,     5.2654445799999996,     0.0000000000000000 ] # b
- [    -4.2881045599999998,     0.0000000000000000,    15.7971002699999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0000000000000000,  0.1358205000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.8641795000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3500300200000000,  0.4444322000000000,  0.3263571600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1499699800000000,  0.9444322000000001,  0.1736428400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6499699799999999,  0.5555677999999999,  0.6736428400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8500300200000001,  0.0555678000000000,  0.8263571600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9746323099999999,  0.4087994200000000,  0.3961835800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0253676900000000,  0.4087994200000000,  0.1038164200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0253676900000000,  0.5912005800000000,  0.6038164200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9746323099999999,  0.5912005800000000,  0.8961835800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0726927400000000,  0.8789992700000000,  0.4517694900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9273072600000000,  0.8789992700000000,  0.0482305100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7510072600000000,  0.5728386200000000,  0.8682182899999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7489927400000000,  0.0728386200000000,  0.6317817100000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2489927400000000,  0.4271613800000000,  0.1317817100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2510072600000000,  0.9271613800000000,  0.3682182900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2067698100000000,  0.5403143800000000,  0.9413154200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7932301899999999,  0.5403143800000000,  0.5586845800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7932301899999999,  0.4596856200000000,  0.0586845800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2067698100000000,  0.4596856200000000,  0.4413154200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0726927400000000,  0.1210007300000000,  0.9517694900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9273072600000000,  0.1210007300000000,  0.5482305100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5000000000000000,  0.6358205000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5000000000000000,  0.3641795000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8500300200000001,  0.9444322000000001,  0.3263571600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6499699799999999,  0.4444322000000000,  0.1736428400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1499699800000000,  0.0555678000000000,  0.6736428400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3500300200000000,  0.5555677999999999,  0.8263571600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4746323100000000,  0.9087994200000000,  0.3961835800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5253676900000001,  0.9087994200000000,  0.1038164200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5253676900000001,  0.0912005800000000,  0.6038164200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4746323100000000,  0.0912005800000000,  0.8961835800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5726927400000000,  0.3789992700000000,  0.4517694900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4273072600000000,  0.3789992700000000,  0.0482305100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2510072600000000,  0.0728386200000000,  0.8682182899999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2489927400000000,  0.5728386200000000,  0.6317817100000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7489927400000000,  0.9271613800000000,  0.1317817100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7510072600000000,  0.4271613800000000,  0.3682182900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7067698100000001,  0.0403143800000000,  0.9413154200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2932301900000000,  0.0403143800000000,  0.5586845800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2932301900000000,  0.9596856200000000,  0.0586845800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7067698100000001,  0.9596856200000000,  0.4413154200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5726927400000000,  0.6210007300000000,  0.9517694900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4273072600000000,  0.6210007300000000,  0.5482305100000000 ]
  mass: 15.999400
- symbol: Te # 45
  coordinates: [  0.1221486700000000,  0.2717318300000000,  0.2045601800000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.3778513300000000,  0.7717318300000000,  0.2954398200000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.8778513300000000,  0.7282681700000000,  0.7954398200000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.6221486700000000,  0.2282681700000000,  0.7045601800000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.1279830600000000,  0.7166631100000000,  0.3691819900000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.8720169400000000,  0.7166631100000000,  0.1308180100000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.8720169400000000,  0.2833368900000000,  0.6308180100000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.1279830600000000,  0.2833368900000000,  0.8691819900000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.6221486700000000,  0.7717318300000000,  0.2045601800000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.8778513300000000,  0.2717318300000000,  0.2954398200000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.3778513300000000,  0.2282681700000000,  0.7954398200000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.1221486700000000,  0.7282681700000000,  0.7045601800000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.6279830600000000,  0.2166631100000000,  0.3691819900000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.3720169400000000,  0.2166631100000000,  0.1308180100000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.3720169400000000,  0.7833368900000000,  0.6308180100000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.6279830600000000,  0.7833368900000000,  0.8691819900000000 ]
  mass: 127.600000
- symbol: La # 61
  coordinates: [  0.1186027100000000,  0.7443584500000000,  0.0381769300000000 ]
  mass: 138.905470
- symbol: La # 62
  coordinates: [  0.3813972900000000,  0.2443584500000000,  0.4618230700000000 ]
  mass: 138.905470
- symbol: La # 63
  coordinates: [  0.8813972900000000,  0.2556415500000000,  0.9618230700000000 ]
  mass: 138.905470
- symbol: La # 64
  coordinates: [  0.6186027100000000,  0.7556415500000000,  0.5381769300000000 ]
  mass: 138.905470
- symbol: La # 65
  coordinates: [  0.6186027100000000,  0.2443584500000000,  0.0381769300000000 ]
  mass: 138.905470
- symbol: La # 66
  coordinates: [  0.8813972900000000,  0.7443584500000000,  0.4618230700000000 ]
  mass: 138.905470
- symbol: La # 67
  coordinates: [  0.3813972900000000,  0.7556415500000000,  0.9618230700000000 ]
  mass: 138.905470
- symbol: La # 68
  coordinates: [  0.1186027100000000,  0.2556415500000000,  0.5381769300000000 ]
  mass: 138.905470
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