# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0dde13ab-8dba-44a1-b68e-5242d5c5edba/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 Cs3HgI5 / Pbca (61) / materials id 651121](https://mdr.nims.go.jp/datasets/c709366d-ceb0-482d-acda-70fefb98d4e7) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.016034769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.583321750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.243520470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.908043340000000, 0.103880240000000, 0.595296980000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.928982250000000, 0.310297830000000, 0.357205090000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.908043340000000, 0.396119760000000, 0.095296980000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.408043340000000, 0.396119760000000, 0.404703020000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.591956660000000, 0.603880240000000, 0.595296980000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.428982250000000, 0.189702170000000, 0.642794910000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.428982250000000, 0.310297830000000, 0.142794910000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.077782470000000, 0.427214720000000, 0.683268150000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.577782470000000, 0.427214720000000, 0.816731850000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.091956660000000, 0.896119760000000, 0.404703020000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.577782470000000, 0.072785280000000, 0.316731850000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.922217530000000, 0.927214720000000, 0.816731850000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.071017750000000, 0.810297830000000, 0.142794910000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.077782470000000, 0.072785280000000, 0.183268150000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.422217530000000, 0.927214720000000, 0.683268150000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.071017750000000, 0.689702170000000, 0.642794910000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.571017750000000, 0.810297830000000, 0.357205090000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.591956660000000, 0.896119760000000, 0.095296980000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.091956660000000, 0.603880240000000, 0.904703020000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.928982250000000, 0.189702170000000, 0.857205090000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.571017750000000, 0.689702170000000, 0.857205090000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.422217530000000, 0.572785280000000, 0.183268150000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.408043340000000, 0.103880240000000, 0.904703020000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.922217530000000, 0.572785280000000, 0.316731850000000 ] mass: 132.905452 - symbol: Hg # 25 coordinates: [ 0.813063930000000, 0.844892230000000, 0.564621630000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.813063930000000, 0.655107770000000, 0.064621630000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.686936070000000, 0.155107770000000, 0.064621630000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.686936070000000, 0.344892230000000, 0.564621630000000 ] mass: 200.590000 - symbol: Hg # 29 coordinates: [ 0.186936070000000, 0.155107770000000, 0.435378370000000 ] mass: 200.590000 - symbol: Hg # 30 coordinates: [ 0.313063930000000, 0.655107770000000, 0.435378370000000 ] mass: 200.590000 - symbol: Hg # 31 coordinates: [ 0.186936070000000, 0.344892230000000, 0.935378370000000 ] mass: 200.590000 - symbol: Hg # 32 coordinates: [ 0.313063930000000, 0.844892230000000, 0.935378370000000 ] mass: 200.590000 - symbol: I # 33 coordinates: [ 0.329648720000000, 0.571510150000000, 0.748611890000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.340802500000000, 0.453260200000000, 0.994210100000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.367825860000000, 0.769833220000000, 0.531175340000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.446602700000000, 0.407146270000000, 0.614175260000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.632174140000000, 0.269833220000000, 0.968824660000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.340802500000000, 0.046739800000000, 0.494210100000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.867825860000000, 0.769833220000000, 0.968824660000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.670351280000000, 0.071510150000000, 0.751388110000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.446602700000000, 0.092853730000000, 0.114175260000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.170351280000000, 0.428489850000000, 0.248611890000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.659197500000000, 0.953260200000000, 0.505789900000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.867825860000000, 0.730166780000000, 0.468824660000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.659197500000000, 0.546739800000000, 0.005789900000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.946602700000000, 0.407146270000000, 0.885824740000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.132174140000000, 0.230166780000000, 0.031175340000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.367825860000000, 0.730166780000000, 0.031175340000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.840802500000000, 0.046739800000000, 0.005789900000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.053397300000000, 0.592853730000000, 0.114175260000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.790746120000000, 0.286768850000000, 0.695068200000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.132174140000000, 0.269833220000000, 0.531175340000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.829648720000000, 0.571510150000000, 0.751388110000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.946602700000000, 0.092853730000000, 0.385824740000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.670351280000000, 0.428489850000000, 0.251388110000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.790746120000000, 0.213231150000000, 0.195068200000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.209253880000000, 0.786768850000000, 0.804931800000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.159197500000000, 0.953260200000000, 0.994210100000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.053397300000000, 0.907146270000000, 0.614175260000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.159197500000000, 0.546739800000000, 0.494210100000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.290746120000000, 0.286768850000000, 0.804931800000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.290746120000000, 0.213231150000000, 0.304931800000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.840802500000000, 0.453260200000000, 0.505789900000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.329648720000000, 0.928489850000000, 0.248611890000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.632174140000000, 0.230166780000000, 0.468824660000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.829648720000000, 0.928489850000000, 0.251388110000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.553397300000000, 0.907146270000000, 0.885824740000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.170351280000000, 0.071510150000000, 0.748611890000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.553397300000000, 0.592853730000000, 0.385824740000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.709253880000000, 0.786768850000000, 0.695068200000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.209253880000000, 0.713231150000000, 0.304931800000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.709253880000000, 0.713231150000000, 0.195068200000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.099839909002233, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.053811692734643, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054813981854238 ] # c*unit_cell: lattice: - [ 10.016034769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.583321750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.243520470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.908043340000000, 0.103880240000000, 0.595296980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.928982250000000, 0.310297830000000, 0.357205090000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.908043340000000, 0.396119760000000, 0.095296980000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.408043340000000, 0.396119760000000, 0.404703020000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.591956660000000, 0.603880240000000, 0.595296980000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.428982250000000, 0.189702170000000, 0.642794910000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.428982250000000, 0.310297830000000, 0.142794910000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.077782470000000, 0.427214720000000, 0.683268150000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.577782470000000, 0.427214720000000, 0.816731850000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.091956660000000, 0.896119760000000, 0.404703020000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.577782470000000, 0.072785280000000, 0.316731850000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.922217530000000, 0.927214720000000, 0.816731850000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.071017750000000, 0.810297830000000, 0.142794910000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.077782470000000, 0.072785280000000, 0.183268150000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.422217530000000, 0.927214720000000, 0.683268150000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.071017750000000, 0.689702170000000, 0.642794910000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.571017750000000, 0.810297830000000, 0.357205090000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.591956660000000, 0.896119760000000, 0.095296980000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.091956660000000, 0.603880240000000, 0.904703020000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.928982250000000, 0.189702170000000, 0.857205090000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.571017750000000, 0.689702170000000, 0.857205090000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.422217530000000, 0.572785280000000, 0.183268150000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.408043340000000, 0.103880240000000, 0.904703020000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.922217530000000, 0.572785280000000, 0.316731850000000 ] mass: 132.905452 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.813063930000000, 0.844892230000000, 0.564621630000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.813063930000000, 0.655107770000000, 0.064621630000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.686936070000000, 0.155107770000000, 0.064621630000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.686936070000000, 0.344892230000000, 0.564621630000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.186936070000000, 0.155107770000000, 0.435378370000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.313063930000000, 0.655107770000000, 0.435378370000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.186936070000000, 0.344892230000000, 0.935378370000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.313063930000000, 0.844892230000000, 0.935378370000000 ] mass: 200.590000 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.329648720000000, 0.571510150000000, 0.748611890000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.340802500000000, 0.453260200000000, 0.994210100000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.367825860000000, 0.769833220000000, 0.531175340000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.446602700000000, 0.407146270000000, 0.614175260000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.632174140000000, 0.269833220000000, 0.968824660000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.340802500000000, 0.046739800000000, 0.494210100000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.867825860000000, 0.769833220000000, 0.968824660000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.670351280000000, 0.071510150000000, 0.751388110000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.446602700000000, 0.092853730000000, 0.114175260000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.170351280000000, 0.428489850000000, 0.248611890000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.659197500000000, 0.953260200000000, 0.505789900000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.867825860000000, 0.730166780000000, 0.468824660000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.659197500000000, 0.546739800000000, 0.005789900000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.946602700000000, 0.407146270000000, 0.885824740000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.132174140000000, 0.230166780000000, 0.031175340000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.367825860000000, 0.730166780000000, 0.031175340000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.840802500000000, 0.046739800000000, 0.005789900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.053397300000000, 0.592853730000000, 0.114175260000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.790746120000000, 0.286768850000000, 0.695068200000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.132174140000000, 0.269833220000000, 0.531175340000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.829648720000000, 0.571510150000000, 0.751388110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.946602700000000, 0.092853730000000, 0.385824740000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.670351280000000, 0.428489850000000, 0.251388110000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.790746120000000, 0.213231150000000, 0.195068200000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.209253880000000, 0.786768850000000, 0.804931800000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.159197500000000, 0.953260200000000, 0.994210100000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.053397300000000, 0.907146270000000, 0.614175260000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.159197500000000, 0.546739800000000, 0.494210100000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.290746120000000, 0.286768850000000, 0.804931800000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.290746120000000, 0.213231150000000, 0.304931800000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.840802500000000, 0.453260200000000, 0.505789900000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.329648720000000, 0.928489850000000, 0.248611890000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.632174140000000, 0.230166780000000, 0.468824660000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.829648720000000, 0.928489850000000, 0.251388110000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.553397300000000, 0.907146270000000, 0.885824740000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.170351280000000, 0.071510150000000, 0.748611890000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.553397300000000, 0.592853730000000, 0.385824740000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.709253880000000, 0.786768850000000, 0.695068200000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.209253880000000, 0.713231150000000, 0.304931800000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.709253880000000, 0.713231150000000, 0.195068200000000 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 20.032069539999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.583321750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.243520470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.454021670000000, 0.103880240000000, 0.595296980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.954021670000000, 0.103880240000000, 0.595296980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.464491125000000, 0.310297830000000, 0.357205090000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.964491125000000, 0.310297830000000, 0.357205090000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.454021670000000, 0.396119760000000, 0.095296980000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.954021670000000, 0.396119760000000, 0.095296980000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.204021670000000, 0.396119760000000, 0.404703020000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.704021670000000, 0.396119760000000, 0.404703020000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.295978330000000, 0.603880240000000, 0.595296980000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.795978330000000, 0.603880240000000, 0.595296980000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.214491125000000, 0.189702170000000, 0.642794910000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.714491125000000, 0.189702170000000, 0.642794910000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.214491125000000, 0.310297830000000, 0.142794910000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.714491125000000, 0.310297830000000, 0.142794910000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.038891235000000, 0.427214720000000, 0.683268150000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.538891235000000, 0.427214720000000, 0.683268150000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.288891235000000, 0.427214720000000, 0.816731850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.788891235000000, 0.427214720000000, 0.816731850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.045978330000000, 0.896119760000000, 0.404703020000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.545978330000000, 0.896119760000000, 0.404703020000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.288891235000000, 0.072785280000000, 0.316731850000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.788891235000000, 0.072785280000000, 0.316731850000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.461108765000000, 0.927214720000000, 0.816731850000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.961108765000000, 0.927214720000000, 0.816731850000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 25 coordinates: [ 0.035508875000000, 0.810297830000000, 0.142794910000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.535508875000000, 0.810297830000000, 0.142794910000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.038891235000000, 0.072785280000000, 0.183268150000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.538891235000000, 0.072785280000000, 0.183268150000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 29 coordinates: [ 0.211108765000000, 0.927214720000000, 0.683268150000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.711108765000000, 0.927214720000000, 0.683268150000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.035508875000000, 0.689702170000000, 0.642794910000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.535508875000000, 0.689702170000000, 0.642794910000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.285508875000000, 0.810297830000000, 0.357205090000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.785508875000000, 0.810297830000000, 0.357205090000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.295978330000000, 0.896119760000000, 0.095296980000000 ] mass: 132.905452 reduced_to: 35 - 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