mp-15520-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.5359687199999996, 0.0000000000000000, 0.0338328200000000 ] # a
- [ 0.0000000000000000, 7.6004281000000002, 0.0000000000000000 ] # b
- [ -7.9582334699999997, 0.0000000000000000, 9.3072297600000002 ] # c
points:
- symbol: B # 1
coordinates: [ 0.3359758600000000, 0.4264989000000000, 0.2548166300000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.4763295200000000, 0.8110641800000000, 0.9123321200000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.5236704800000000, 0.3110641800000000, 0.5876678800000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.5236704800000000, 0.1889358200000000, 0.0876678800000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.4763295200000000, 0.6889358200000000, 0.4123321200000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.1510454400000000, 0.1037162000000000, 0.4909468600000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.8489545600000000, 0.6037162000000000, 0.0090531400000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.8489545600000000, 0.8962838000000000, 0.5090531400000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.1510454400000000, 0.3962838000000000, 0.9909468600000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.6640241400000000, 0.9264989000000000, 0.2451833700000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.6640241400000000, 0.5735011000000000, 0.7451833700000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.3359758600000000, 0.0735011000000000, 0.7548166300000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.9152437500000000, 0.6747413700000000, 0.3957764100000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.0847562500000000, 0.1747413700000000, 0.1042235900000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.0847562500000000, 0.3252586300000000, 0.6042235900000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.9152437500000000, 0.8252586300000000, 0.8957764100000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.7201244200000000, 0.4691492200000000, 0.4434021100000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.2798755800000000, 0.9691492200000000, 0.0565978900000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.2798755800000000, 0.5308507800000000, 0.5565978900000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.7201244200000000, 0.0308507800000000, 0.9434021100000000 ]
mass: 10.811000
- symbol: O # 21
coordinates: [ 0.8140443600000000, 0.7972199500000000, 0.2740263700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5794582600000000, 0.3497637500000000, 0.0701897200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4205417400000000, 0.8497637500000000, 0.4298102800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4205417400000000, 0.6502362500000000, 0.9298102800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5794582600000000, 0.1502362500000000, 0.5701897200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8850877300000000, 0.5564827400000000, 0.1293703800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1149122700000000, 0.0564827400000000, 0.3706296200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1149122700000000, 0.4435172600000000, 0.8706296200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1859556400000000, 0.2972199500000000, 0.2259736300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8850877300000000, 0.9435172600000000, 0.6293703800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8140443600000000, 0.7027800500000000, 0.7740263700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1859556400000000, 0.2027800500000000, 0.7259736300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3058975400000000, 0.4673851100000000, 0.1228897200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6941024600000000, 0.9673851100000000, 0.3771102800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6941024600000000, 0.5326148900000000, 0.8771102800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3058975400000000, 0.0326148900000000, 0.6228897200000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3105142500000000, 0.5932599100000000, 0.3014384100000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6894857500000000, 0.0932599100000000, 0.1985615900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6894857500000000, 0.4067400900000000, 0.6985615900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3105142500000000, 0.9067400900000000, 0.8014384100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5421236400000000, 0.3519767400000000, 0.3621059500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.4578763600000000, 0.8519767400000000, 0.1378940500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4578763600000000, 0.6480232600000000, 0.6378940500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5421236400000000, 0.1480232600000000, 0.8621059500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7649705900000000, 0.5294750100000000, 0.3489681700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2350294100000000, 0.0294750100000000, 0.1510318300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.2350294100000000, 0.4705249900000000, 0.6510318300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7649705900000000, 0.9705249900000000, 0.8489681700000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.0963998500000000, 0.6065565200000000, 0.4195889100000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.9036001500000000, 0.1065565200000000, 0.0804110900000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.9036001500000000, 0.3934434800000000, 0.5804110900000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.6721207400000000, 0.8728761400000000, 0.9905427200000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.9764198800000000, 0.7669592800000000, 0.5227872500000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.0235801200000000, 0.2669592800000000, 0.9772127500000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.0235801200000000, 0.2330407200000000, 0.4772127500000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.9764198800000000, 0.7330407200000000, 0.0227872500000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.6721207400000000, 0.6271238600000000, 0.4905427200000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.3278792600000000, 0.1271238600000000, 0.0094572800000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.3278792600000000, 0.3728761400000000, 0.5094572800000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.0963998500000000, 0.8934434800000000, 0.9195889100000000 ]
mass: 15.999400
- symbol: Zn # 61
coordinates: [ 0.5207643199999999, 0.5899487500000000, 0.1275670000000000 ]
mass: 65.409000
- symbol: Zn # 62
coordinates: [ 0.4792356800000000, 0.0899487500000000, 0.3724330000000000 ]
mass: 65.409000
- symbol: Zn # 63
coordinates: [ 0.4792356800000000, 0.4100512500000000, 0.8724330000000000 ]
mass: 65.409000
- symbol: Zn # 64
coordinates: [ 0.5207643199999999, 0.9100512500000000, 0.6275670000000000 ]
mass: 65.409000
- symbol: Tb # 65
coordinates: [ 0.0563892400000000, 0.8184416799999999, 0.2398365800000000 ]
mass: 158.925350
- symbol: Tb # 66
coordinates: [ 0.9436107600000000, 0.3184416800000000, 0.2601634200000000 ]
mass: 158.925350
- symbol: Tb # 67
coordinates: [ 0.9436107600000000, 0.1815583200000000, 0.7601634200000000 ]
mass: 158.925350
- symbol: Tb # 68
coordinates: [ 0.0563892400000000, 0.6815583200000001, 0.7398365800000000 ]
mass: 158.925350
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
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.