# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9e03cff-aae8-4da4-9c2f-2ab247d9d4a0/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Cs3Cu2(BiS2)5 / Pnnm (58) / materials id 669419](https://mdr.nims.go.jp/datasets/1f315389-512e-427f-b7bb-3e0df781c8b0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 14.913336729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.816275070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.037897010000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.523217820000000, 0.751609930000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.976782180000000, 0.251609930000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.476782180000000, 0.248390070000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.023217820000000, 0.748390070000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cu # 7 coordinates: [ 0.782482210000000, 0.763094350000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.282482210000000, 0.736905650000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.217517790000000, 0.236905650000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.717517790000000, 0.263094350000000, 0.500000000000000 ] mass: 63.546000 - symbol: Bi # 11 coordinates: [ 0.712656570000000, 0.410665090000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.244230810000000, 0.390085610000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.287343430000000, 0.589334910000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.755769190000000, 0.609914390000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.255769190000000, 0.890085610000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.212656570000000, 0.089334910000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 17 coordinates: [ 0.787343430000000, 0.910665090000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 18 coordinates: [ 0.744230810000000, 0.109914390000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: S # 21 coordinates: [ 0.364383700000000, 0.847458680000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.596290000000000, 0.364172450000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.383322170000000, 0.443600890000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.864383700000000, 0.652541320000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.822813700000000, 0.472057120000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.403710000000000, 0.635827550000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.903710000000000, 0.864172450000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.793014780000000, 0.275942670000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.096290000000000, 0.135827550000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.706985220000000, 0.775942670000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.116677830000000, 0.943600890000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.293014780000000, 0.224057330000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.206985220000000, 0.724057330000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.322813700000000, 0.027942880000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.677186300000000, 0.972057120000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.883322170000000, 0.056399110000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.635616300000000, 0.152541320000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.135616300000000, 0.347458680000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.177186300000000, 0.527942880000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.616677830000000, 0.556399110000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.067054075027246, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.056128455362920, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.247653666629798 ] # c*unit_cell: lattice: - [ 14.913336729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.816275070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.037897010000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.523217820000000, 0.751609930000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.976782180000000, 0.251609930000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.476782180000000, 0.248390070000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.023217820000000, 0.748390070000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.782482210000000, 0.763094350000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.282482210000000, 0.736905650000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.217517790000000, 0.236905650000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.717517790000000, 0.263094350000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.712656570000000, 0.410665090000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.244230810000000, 0.390085610000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.287343430000000, 0.589334910000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.755769190000000, 0.609914390000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.255769190000000, 0.890085610000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.212656570000000, 0.089334910000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.787343430000000, 0.910665090000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.744230810000000, 0.109914390000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.364383700000000, 0.847458680000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.596290000000000, 0.364172450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.383322170000000, 0.443600890000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.864383700000000, 0.652541320000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.822813700000000, 0.472057120000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.403710000000000, 0.635827550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.903710000000000, 0.864172450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.793014780000000, 0.275942670000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.096290000000000, 0.135827550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.706985220000000, 0.775942670000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.116677830000000, 0.943600890000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.293014780000000, 0.224057330000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.206985220000000, 0.724057330000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.322813700000000, 0.027942880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.677186300000000, 0.972057120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.883322170000000, 0.056399110000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.635616300000000, 0.152541320000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.135616300000000, 0.347458680000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.177186300000000, 0.527942880000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.616677830000000, 0.556399110000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 14.913336729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.816275070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.113691030000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.523217820000000, 0.751609930000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.523217820000000, 0.751609930000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.523217820000000, 0.751609930000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.976782180000000, 0.251609930000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.976782180000000, 0.251609930000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.976782180000000, 0.251609930000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.476782180000000, 0.248390070000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.476782180000000, 0.248390070000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 12 coordinates: [ 0.476782180000000, 0.248390070000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.023217820000000, 0.748390070000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.023217820000000, 0.748390070000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.023217820000000, 0.748390070000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 16 - symbol: Cu # 19 coordinates: [ 0.782482210000000, 0.763094350000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.782482210000000, 0.763094350000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.782482210000000, 0.763094350000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.282482210000000, 0.736905650000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.282482210000000, 0.736905650000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 24 coordinates: [ 0.282482210000000, 0.736905650000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.217517790000000, 0.236905650000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.217517790000000, 0.236905650000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.217517790000000, 0.236905650000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.717517790000000, 0.263094350000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.717517790000000, 0.263094350000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.717517790000000, 0.263094350000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 28 - symbol: Bi # 31 coordinates: [ 0.712656570000000, 0.410665090000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.712656570000000, 0.410665090000000, 0.333333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.712656570000000, 0.410665090000000, 0.666666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.244230810000000, 0.390085610000000, 0.166666666666667 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 35 coordinates: [ 0.244230810000000, 0.390085610000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 36 coordinates: [ 0.244230810000000, 0.390085610000000, 0.833333333333333 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 37 coordinates: [ 0.287343430000000, 0.589334910000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.287343430000000, 0.589334910000000, 0.333333333333333 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.287343430000000, 0.589334910000000, 0.666666666666667 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.755769190000000, 0.609914390000000, 0.166666666666667 ] mass: 208.980400 reduced_to: 40 - symbol: Bi # 41 coordinates: [ 0.755769190000000, 0.609914390000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 40 - symbol: Bi # 42 coordinates: [ 0.755769190000000, 0.609914390000000, 0.833333333333333 ] mass: 208.980400 reduced_to: 40 - symbol: Bi # 43 coordinates: [ 0.255769190000000, 0.890085610000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 44 coordinates: [ 0.255769190000000, 0.890085610000000, 0.333333333333333 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 45 coordinates: [ 0.255769190000000, 0.890085610000000, 0.666666666666667 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 46 coordinates: [ 0.212656570000000, 0.089334910000000, 0.166666666666667 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 47 coordinates: [ 0.212656570000000, 0.089334910000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 48 coordinates: [ 0.212656570000000, 0.089334910000000, 0.833333333333333 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 49 coordinates: [ 0.787343430000000, 0.910665090000000, 0.166666666666667 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 50 coordinates: [ 0.787343430000000, 0.910665090000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 51 coordinates: [ 0.787343430000000, 0.910665090000000, 0.833333333333333 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 52 coordinates: [ 0.744230810000000, 0.109914390000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 53 coordinates: [ 0.744230810000000, 0.109914390000000, 0.333333333333333 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 54 coordinates: [ 0.744230810000000, 0.109914390000000, 0.666666666666667 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 208.980400 reduced_to: 58 - symbol: Bi # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 58 - symbol: Bi # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 208.980400 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.364383700000000, 0.847458680000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.364383700000000, 0.847458680000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.364383700000000, 0.847458680000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.596290000000000, 0.364172450000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.596290000000000, 0.364172450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.596290000000000, 0.364172450000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.383322170000000, 0.443600890000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.383322170000000, 0.443600890000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.383322170000000, 0.443600890000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.864383700000000, 0.652541320000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.864383700000000, 0.652541320000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.864383700000000, 0.652541320000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.822813700000000, 0.472057120000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.822813700000000, 0.472057120000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.822813700000000, 0.472057120000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.403710000000000, 0.635827550000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.403710000000000, 0.635827550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.403710000000000, 0.635827550000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 76 - symbol: S # 79 coordinates: [ 0.903710000000000, 0.864172450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 79 - 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