mp-23427-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4121329400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 32.7490021899999988, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.4416403400000002 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3008521400000000, 0.1243061500000000, 0.6394405800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6991478600000000, 0.3756938500000000, 0.1394405800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1991478600000000, 0.1243061500000000, 0.1394405800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8008521400000000, 0.3756938500000000, 0.6394405800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7775401700000000, 0.1093898800000000, 0.7118943300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2224598300000000, 0.3906101200000000, 0.2118943300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7224598300000000, 0.1093898800000000, 0.2118943300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2775401700000000, 0.3906101200000000, 0.7118943300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5610396900000000, 0.1804218000000000, 0.9490683800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4389603100000000, 0.3195782000000000, 0.4490683800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9389603100000000, 0.1804218000000000, 0.4490683800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0610396900000000, 0.3195782000000000, 0.9490683800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4257719600000000, 0.0585920000000000, 0.9149756900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5742280400000001, 0.4414080000000000, 0.4149756900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2465590600000000, 0.4900249700000000, 0.6832785600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7534409399999999, 0.0099750300000000, 0.1832785600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2534409400000000, 0.4900249700000000, 0.1832785600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7465590600000001, 0.0099750300000000, 0.6832785600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2439418800000000, 0.2489602500000000, 0.2513201400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7560581199999999, 0.2510397500000000, 0.7513201400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2560581200000000, 0.2489602500000000, 0.7513201400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7439418800000001, 0.2510397500000000, 0.2513201400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9257719599999999, 0.4414080000000000, 0.9149756900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0742280400000000, 0.0585920000000000, 0.4149756900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3008521400000000, 0.6243061500000000, 0.1394405800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6991478600000000, 0.8756938500000000, 0.6394405800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1991478600000000, 0.6243061500000000, 0.6394405800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8008521400000000, 0.8756938500000000, 0.1394405800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7775401700000000, 0.6093898800000001, 0.2118943300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2224598300000000, 0.8906101199999999, 0.7118943300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7224598300000000, 0.6093898800000001, 0.7118943300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2775401700000000, 0.8906101199999999, 0.2118943300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5610396900000000, 0.6804218000000000, 0.4490683800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4389603100000000, 0.8195782000000000, 0.9490683800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9389603100000000, 0.6804218000000000, 0.9490683800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0610396900000000, 0.8195782000000000, 0.4490683800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4257719600000000, 0.5585920000000000, 0.4149756900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5742280400000001, 0.9414080000000000, 0.9149756900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2465590600000000, 0.9900249700000000, 0.1832785600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7534409399999999, 0.5099750300000000, 0.6832785600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2534409400000000, 0.9900249700000000, 0.6832785600000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7465590600000001, 0.5099750300000000, 0.1832785600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.2439418800000000, 0.7489602500000000, 0.7513201400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.7560581199999999, 0.7510397500000000, 0.2513201400000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.2560581200000000, 0.7489602500000000, 0.2513201400000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7439418800000001, 0.7510397500000000, 0.7513201400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9257719599999999, 0.9414080000000000, 0.4149756900000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.0742280400000000, 0.5585920000000000, 0.9149756900000000 ]
mass: 15.999400
- symbol: Ti # 49
coordinates: [ 0.4961480300000000, 0.1275287200000000, 0.9535001700000000 ]
mass: 47.867000
- symbol: Ti # 50
coordinates: [ 0.5038519700000000, 0.3724712800000000, 0.4535001700000000 ]
mass: 47.867000
- symbol: Ti # 51
coordinates: [ 0.0038519700000000, 0.1275287200000000, 0.4535001700000000 ]
mass: 47.867000
- symbol: Ti # 52
coordinates: [ 0.9961480300000000, 0.3724712800000000, 0.9535001700000000 ]
mass: 47.867000
- symbol: Ti # 53
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.9629612600000000 ]
mass: 47.867000
- symbol: Ti # 54
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4629612600000000 ]
mass: 47.867000
- symbol: Ti # 55
coordinates: [ 0.4961480300000000, 0.6275287200000000, 0.4535001700000000 ]
mass: 47.867000
- symbol: Ti # 56
coordinates: [ 0.5038519700000000, 0.8724712800000000, 0.9535001700000000 ]
mass: 47.867000
- symbol: Ti # 57
coordinates: [ 0.0038519700000000, 0.6275287200000000, 0.9535001700000000 ]
mass: 47.867000
- symbol: Ti # 58
coordinates: [ 0.9961480300000000, 0.8724712800000000, 0.4535001700000000 ]
mass: 47.867000
- symbol: Ti # 59
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.4629612600000000 ]
mass: 47.867000
- symbol: Ti # 60
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.9629612600000000 ]
mass: 47.867000
- symbol: Bi # 61
coordinates: [ 0.9783125100000000, 0.2110652200000000, 0.0196013900000000 ]
mass: 208.980400
- symbol: Bi # 62
coordinates: [ 0.0216874900000000, 0.2889347800000000, 0.5196013900000001 ]
mass: 208.980400
- symbol: Bi # 63
coordinates: [ 0.5216874900000000, 0.2110652200000000, 0.5196013900000001 ]
mass: 208.980400
- symbol: Bi # 64
coordinates: [ 0.4783125100000000, 0.2889347800000000, 0.0196013900000000 ]
mass: 208.980400
- symbol: Bi # 65
coordinates: [ 0.9963961800000000, 0.0657762000000000, 0.9985401300000000 ]
mass: 208.980400
- symbol: Bi # 66
coordinates: [ 0.0036038200000000, 0.4342238000000000, 0.4985401300000000 ]
mass: 208.980400
- symbol: Bi # 67
coordinates: [ 0.5036038200000000, 0.0657762000000000, 0.4985401300000000 ]
mass: 208.980400
- symbol: Bi # 68
coordinates: [ 0.4963961800000000, 0.4342238000000000, 0.9985401300000000 ]
mass: 208.980400
- symbol: Bi # 69
coordinates: [ 0.9783125100000000, 0.7110652200000001, 0.5196013900000001 ]
mass: 208.980400
- symbol: Bi # 70
coordinates: [ 0.0216874900000000, 0.7889347799999999, 0.0196013900000000 ]
mass: 208.980400
- symbol: Bi # 71
coordinates: [ 0.5216874900000000, 0.7110652200000001, 0.0196013900000000 ]
mass: 208.980400
- symbol: Bi # 72
coordinates: [ 0.4783125100000000, 0.7889347799999999, 0.5196013900000001 ]
mass: 208.980400
- symbol: Bi # 73
coordinates: [ 0.9963961800000000, 0.5657762000000000, 0.4985401300000000 ]
mass: 208.980400
- symbol: Bi # 74
coordinates: [ 0.0036038200000000, 0.9342238000000000, 0.9985401300000000 ]
mass: 208.980400
- symbol: Bi # 75
coordinates: [ 0.5036038200000000, 0.5657762000000000, 0.9985401300000000 ]
mass: 208.980400
- symbol: Bi # 76
coordinates: [ 0.4963961800000000, 0.9342238000000000, 0.4985401300000000 ]
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
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
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.