Materials id 22189 / In6TeO12 / R-3 (148)

Phonon band structure

../../_images/mp-22189-band.png

Phonon DOS

../../_images/mp-22189-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-22189-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4844191999999996,     0.0000000200000000,     0.0000000000000000 ] # a
- [    -4.7422096199999997,     8.2137479599999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0405837400000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0230087700000000,  0.8017575100000000,  0.3968565800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1982424900000000,  0.2212512600000000,  0.3968565800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7787487400000001,  0.9769912300000000,  0.3968565800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9769912300000000,  0.1982424900000000,  0.6031434200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8017575100000000,  0.7787487400000001,  0.6031434200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2212512600000000,  0.0230087700000000,  0.6031434200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5105934400000000,  0.1466712800000000,  0.4489878900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3639221600000000,  0.5105934400000000,  0.5510121100000001 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1466712800000000,  0.6360778400000000,  0.5510121100000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4894065600000000,  0.8533287200000000,  0.5510121100000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6360778400000000,  0.4894065600000000,  0.4489878900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8533287200000000,  0.3639221600000000,  0.4489878900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6896754400000000,  0.1350908500000000,  0.7301899200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8649091500000000,  0.5545845900000000,  0.7301899200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4454154100000000,  0.3103245600000000,  0.7301899200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6436579000000000,  0.5315758200000000,  0.9364767500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4684241800000000,  0.1120820800000000,  0.9364767500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8879179200000000,  0.3563421000000000,  0.9364767500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1772601000000000,  0.4800046100000000,  0.7823212200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0305888300000000,  0.8439267700000000,  0.8843454500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8133379400000000,  0.9694111700000000,  0.8843454500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1560732300000000,  0.1866620600000000,  0.8843454500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3027445000000000,  0.8227399000000000,  0.7823212200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5199953899999999,  0.6972555000000000,  0.7823212200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3563421000000000,  0.4684241800000000,  0.0635232500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5315758200000000,  0.8879179200000000,  0.0635232500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1120820800000000,  0.6436579000000000,  0.0635232500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3103245600000000,  0.8649091500000000,  0.2698100800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1350908500000000,  0.4454154100000000,  0.2698100800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5545845900000000,  0.6896754400000000,  0.2698100800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8439267700000000,  0.8133379400000000,  0.1156545500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6972555000000000,  0.1772601000000000,  0.2176787800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4800046100000000,  0.3027445000000000,  0.2176787800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8227399000000000,  0.5199953899999999,  0.2176787800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9694111700000000,  0.1560732300000000,  0.1156545500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1866620600000000,  0.0305888300000000,  0.1156545500000000 ]
  mass: 15.999400
- symbol: In # 37
  coordinates: [  0.7853576100000000,  0.7482721000000000,  0.3554036300000000 ]
  mass: 114.818000
- symbol: In # 38
  coordinates: [  0.2517279000000000,  0.0370855100000000,  0.3554036300000000 ]
  mass: 114.818000
- symbol: In # 39
  coordinates: [  0.9629144900000000,  0.2146423900000000,  0.3554036300000000 ]
  mass: 114.818000
- symbol: In # 40
  coordinates: [  0.2146423900000000,  0.2517279000000000,  0.6445963700000000 ]
  mass: 114.818000
- symbol: In # 41
  coordinates: [  0.7482721000000000,  0.9629144900000000,  0.6445963700000000 ]
  mass: 114.818000
- symbol: In # 42
  coordinates: [  0.0370855100000000,  0.7853576100000000,  0.6445963700000000 ]
  mass: 114.818000
- symbol: In # 43
  coordinates: [  0.4520242800000000,  0.0816054300000000,  0.6887369600000000 ]
  mass: 114.818000
- symbol: In # 44
  coordinates: [  0.9183945700000000,  0.3704188500000000,  0.6887369600000000 ]
  mass: 114.818000
- symbol: In # 45
  coordinates: [  0.6295811500000000,  0.5479757200000001,  0.6887369600000000 ]
  mass: 114.818000
- symbol: In # 46
  coordinates: [  0.8813090600000000,  0.5850612400000000,  0.9779297000000000 ]
  mass: 114.818000
- symbol: In # 47
  coordinates: [  0.4149387600000000,  0.2962478200000000,  0.9779297000000000 ]
  mass: 114.818000
- symbol: In # 48
  coordinates: [  0.7037521799999999,  0.1186909400000000,  0.9779297000000000 ]
  mass: 114.818000
- symbol: In # 49
  coordinates: [  0.1186909400000000,  0.4149387600000000,  0.0220703000000000 ]
  mass: 114.818000
- symbol: In # 50
  coordinates: [  0.5850612400000000,  0.7037521799999999,  0.0220703000000000 ]
  mass: 114.818000
- symbol: In # 51
  coordinates: [  0.2962478200000000,  0.8813090600000000,  0.0220703000000000 ]
  mass: 114.818000
- symbol: In # 52
  coordinates: [  0.5479757200000001,  0.9183945700000000,  0.3112630400000000 ]
  mass: 114.818000
- symbol: In # 53
  coordinates: [  0.0816054300000000,  0.6295811500000000,  0.3112630400000000 ]
  mass: 114.818000
- symbol: In # 54
  coordinates: [  0.3704188500000000,  0.4520242800000000,  0.3112630400000000 ]
  mass: 114.818000
- symbol: Te # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  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
- 57

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