Materials id 30941 / Cd2(TeO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-30941-band.png

Phonon DOS

../../_images/mp-30941-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-30941-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3020178300000005,     0.0000000000000000,     0.0674034200000000 ] # a
- [     0.0000000000000000,     7.3244084000000003,     0.0000000000000000 ] # b
- [    -7.0514001799999999,     0.0000000000000000,    11.0365313100000009 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3518933600000000,  0.0833243000000000,  0.1641220200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6481066400000000,  0.5833243000000000,  0.3358779800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6481066400000000,  0.9166757000000000,  0.8358779800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3518933600000000,  0.4166757000000000,  0.6641220200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5901344700000000,  0.8809922700000000,  0.4617719200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4098655300000000,  0.3809922700000000,  0.0382280800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4098655300000000,  0.1190077300000000,  0.5382280800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5901344700000000,  0.6190077300000000,  0.9617719200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5919110300000000,  0.3676957700000000,  0.4715732000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4080889700000000,  0.8676957700000000,  0.0284268000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4080889700000000,  0.6323042300000000,  0.5284268000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5919110300000000,  0.1323042300000000,  0.9715732000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6744029000000000,  0.1538638700000000,  0.3460671700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3255971000000000,  0.6538638700000000,  0.1539328300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3255971000000000,  0.8461361300000000,  0.6539328300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6744029000000000,  0.3461361300000000,  0.8460671700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7735426800000000,  0.8694483900000000,  0.2173983500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2264573200000000,  0.3694483900000000,  0.2826016500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2264573200000000,  0.1305516100000000,  0.7826016500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7735426800000000,  0.6305516100000000,  0.7173983500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9645884000000000,  0.3769911600000000,  0.6900786700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0354116000000000,  0.8769911600000000,  0.8099213300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0354116000000000,  0.6230088400000000,  0.3099213300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9645884000000000,  0.1230088400000000,  0.1900786700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9229430800000000,  0.0668862700000000,  0.5797543800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0770569200000000,  0.5668862700000000,  0.9202456200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0770569200000000,  0.9331137300000000,  0.4202456200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9229430800000000,  0.4331137300000000,  0.0797543800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9121184400000000,  0.6899398900000000,  0.5790372100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0878815600000000,  0.1899398900000000,  0.9209627900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0878815600000000,  0.3100601100000000,  0.4209627900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9121184400000000,  0.8100601100000000,  0.0790372100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7788968200000000,  0.1210183600000000,  0.7175667800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2211031800000000,  0.6210183600000000,  0.7824332200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2211031800000000,  0.8789816400000000,  0.2824332200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7788968200000000,  0.3789816400000000,  0.2175667800000000 ]
  mass: 15.999400
- symbol: Cd # 37
  coordinates: [  0.5977372200000000,  0.3765430400000000,  0.6463892400000000 ]
  mass: 112.411000
- symbol: Cd # 38
  coordinates: [  0.4022627800000000,  0.8765430400000001,  0.8536107600000000 ]
  mass: 112.411000
- symbol: Cd # 39
  coordinates: [  0.4022627800000000,  0.6234569599999999,  0.3536107600000000 ]
  mass: 112.411000
- symbol: Cd # 40
  coordinates: [  0.5977372200000000,  0.1234569600000000,  0.1463892400000000 ]
  mass: 112.411000
- symbol: Cd # 41
  coordinates: [  0.4056058500000000,  0.3748159300000000,  0.8556739300000000 ]
  mass: 112.411000
- symbol: Cd # 42
  coordinates: [  0.5943941500000000,  0.8748159300000000,  0.6443260700000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.5943941500000000,  0.6251840700000000,  0.1443260700000000 ]
  mass: 112.411000
- symbol: Cd # 44
  coordinates: [  0.4056058500000000,  0.1251840700000000,  0.3556739300000000 ]
  mass: 112.411000
- symbol: Te # 45
  coordinates: [  0.9970005100000000,  0.8722588700000000,  0.2485724200000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.0029994900000000,  0.3722588700000000,  0.2514275800000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.0029994900000000,  0.1277411300000000,  0.7514275800000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.9970005100000000,  0.6277411300000000,  0.7485724200000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.7857581200000000,  0.6155863900000000,  0.9526876100000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.2142418800000000,  0.1155863900000000,  0.5473123900000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.2142418800000000,  0.3844136100000000,  0.0473123900000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.7857581200000000,  0.8844136100000000,  0.4526876100000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.7680836400000000,  0.1211776900000000,  0.9386638500000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.2319163600000000,  0.6211776900000000,  0.5613361500000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.2319163600000000,  0.8788223100000000,  0.0613361500000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.7680836400000000,  0.3788223100000000,  0.4386638500000000 ]
  mass: 127.600000
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.

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