I23 (197)¶

Date page updated: 2018-4-17
Space group type: I23 (197) / I 2 2 3
Number of formula units (Z): 2
Phonon raw data: mp-23494-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23494/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [    10.1178177300000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.1178177300000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1178177300000005 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1044252400000000,  0.1044252400000000,  0.1044252400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3955747600000000,  0.6044252400000000,  0.3955747600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6044252400000000,  0.3955747600000000,  0.3955747600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3955747600000000,  0.3955747600000000,  0.6044252400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3050051300000000,  0.3050051300000000,  0.3050051300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1949948700000000,  0.8050051300000000,  0.1949948700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8050051300000000,  0.1949948700000000,  0.1949948700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1949948700000000,  0.1949948700000000,  0.8050051300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0098251500000000,  0.2447614700000000,  0.3688687600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5098251499999999,  0.2552385300000000,  0.1311312400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9901748500000001,  0.2447614700000000,  0.6311312400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6311312400000000,  0.9901748500000001,  0.2447614700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2552385300000000,  0.1311312400000000,  0.5098251499999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4901748500000000,  0.2552385300000000,  0.8688687600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8688687600000000,  0.4901748500000000,  0.2552385300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2552385300000000,  0.8688687600000000,  0.4901748500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1311312400000000,  0.5098251499999999,  0.2552385300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2447614700000000,  0.3688687600000000,  0.0098251500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3688687600000000,  0.0098251500000000,  0.2447614700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2447614700000000,  0.6311312400000000,  0.9901748500000001 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6044252400000000,  0.6044252400000000,  0.6044252400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8955747600000000,  0.1044252400000000,  0.8955747600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1044252400000000,  0.8955747600000000,  0.8955747600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8955747600000000,  0.8955747600000000,  0.1044252400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8050051300000000,  0.8050051300000000,  0.8050051300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6949948700000000,  0.3050051300000000,  0.6949948700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3050051300000000,  0.6949948700000000,  0.6949948700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6949948700000000,  0.6949948700000000,  0.3050051300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5098251499999999,  0.7447614700000000,  0.8688687600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0098251500000000,  0.7552385300000000,  0.6311312400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4901748500000000,  0.7447614700000000,  0.1311312400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1311312400000000,  0.4901748500000000,  0.7447614700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7552385300000000,  0.6311312400000000,  0.0098251500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9901748500000001,  0.7552385300000000,  0.3688687600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3688687600000000,  0.9901748500000001,  0.7552385300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7552385300000000,  0.3688687600000000,  0.9901748500000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6311312400000000,  0.0098251500000000,  0.7552385300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7447614700000000,  0.8688687600000000,  0.5098251499999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8688687600000000,  0.5098251499999999,  0.7447614700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7447614700000000,  0.1311312400000000,  0.4901748500000000 ]
  mass: 15.999400
- symbol: Ti # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Bi # 43
  coordinates: [  0.4862226000000000,  0.1799522900000000,  0.3243041800000000 ]
  mass: 208.980400
- symbol: Bi # 44
  coordinates: [  0.9862225999999999,  0.3200477100000000,  0.1756958200000000 ]
  mass: 208.980400
- symbol: Bi # 45
  coordinates: [  0.0137774000000000,  0.6799522900000000,  0.1756958200000000 ]
  mass: 208.980400
- symbol: Bi # 46
  coordinates: [  0.1756958200000000,  0.0137774000000000,  0.6799522900000000 ]
  mass: 208.980400
- symbol: Bi # 47
  coordinates: [  0.3200477100000000,  0.1756958200000000,  0.9862225999999999 ]
  mass: 208.980400
- symbol: Bi # 48
  coordinates: [  0.6799522900000000,  0.1756958200000000,  0.0137774000000000 ]
  mass: 208.980400
- symbol: Bi # 49
  coordinates: [  0.3243041800000000,  0.4862226000000000,  0.1799522900000000 ]
  mass: 208.980400
- symbol: Bi # 50
  coordinates: [  0.1799522900000000,  0.3243041800000000,  0.4862226000000000 ]
  mass: 208.980400
- symbol: Bi # 51
  coordinates: [  0.1756958200000000,  0.9862225999999999,  0.3200477100000000 ]
  mass: 208.980400
- symbol: Bi # 52
  coordinates: [  0.8200477100000000,  0.3243041800000000,  0.5137774000000001 ]
  mass: 208.980400
- symbol: Bi # 53
  coordinates: [  0.3243041800000000,  0.5137774000000001,  0.8200477100000000 ]
  mass: 208.980400
- symbol: Bi # 54
  coordinates: [  0.5137774000000001,  0.8200477100000000,  0.3243041800000000 ]
  mass: 208.980400
- symbol: Bi # 55
  coordinates: [  0.9862225999999999,  0.6799522900000000,  0.8243041800000001 ]
  mass: 208.980400
- symbol: Bi # 56
  coordinates: [  0.4862226000000000,  0.8200477100000000,  0.6756958199999999 ]
  mass: 208.980400
- symbol: Bi # 57
  coordinates: [  0.5137774000000001,  0.1799522900000000,  0.6756958199999999 ]
  mass: 208.980400
- symbol: Bi # 58
  coordinates: [  0.6756958199999999,  0.5137774000000001,  0.1799522900000000 ]
  mass: 208.980400
- symbol: Bi # 59
  coordinates: [  0.8200477100000000,  0.6756958199999999,  0.4862226000000000 ]
  mass: 208.980400
- symbol: Bi # 60
  coordinates: [  0.1799522900000000,  0.6756958199999999,  0.5137774000000001 ]
  mass: 208.980400
- symbol: Bi # 61
  coordinates: [  0.8243041800000001,  0.9862225999999999,  0.6799522900000000 ]
  mass: 208.980400
- symbol: Bi # 62
  coordinates: [  0.6799522900000000,  0.8243041800000001,  0.9862225999999999 ]
  mass: 208.980400
- symbol: Bi # 63
  coordinates: [  0.6756958199999999,  0.4862226000000000,  0.8200477100000000 ]
  mass: 208.980400
- symbol: Bi # 64
  coordinates: [  0.3200477100000000,  0.8243041800000001,  0.0137774000000000 ]
  mass: 208.980400
- symbol: Bi # 65
  coordinates: [  0.8243041800000001,  0.0137774000000000,  0.3200477100000000 ]
  mass: 208.980400
- symbol: Bi # 66
  coordinates: [  0.0137774000000000,  0.3200477100000000,  0.8243041800000001 ]
  mass: 208.980400
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

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.