mp-23494-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.