# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a5cf512-f581-4c29-8354-fb79d8a7bb75/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 CsPt2Se3 / R-3m (166) / materials id 573316](https://mdr.nims.go.jp/datasets/9d389ed2-59cd-4a44-9c93-3a5d4613529c) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.720358816666670, 2.147950163333331, 6.999912373333325 ] # a - [ -3.720358813333330, 2.147950163333331, 6.999912373333325 ] # b - [ -0.000000003333330, -4.295900326666668, 6.999912373333325 ] # c points: - symbol: Cs # 1 coordinates: [ 0.199473030000000, 0.199473020000001, 0.199473030000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.800526970000000, 0.800526980000002, 0.800526970000000 ] mass: 132.905452 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.499999990000001, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 4 coordinates: [ 0.500000000000000, 0.499999990000001, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 5 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 6 coordinates: [ 0.500000000000000, 0.999999990000001, 0.500000000000000 ] mass: 195.084000 - symbol: Se # 7 coordinates: [ 0.228903580000000, 0.715698520000001, 0.228903580000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.771096420000000, 0.284301480000002, 0.771096420000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.228903580000000, 0.228903580000001, 0.715698520000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.715698520000000, 0.228903580000001, 0.228903580000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.284301480000000, 0.771096420000002, 0.771096420000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.771096420000000, 0.771096420000002, 0.284301480000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.134395638932478, 0.077593358210895, 0.047619643726283 ] # a* - [ -0.134395638932478, 0.077593358419459, 0.047619643726283 ] # b* - [ 0.000000000000000, -0.155186716630354, 0.047619643726283 ] # c*unit_cell: lattice: - [ 7.440717630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.720358810000000, 6.443850490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.999737119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.532806360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.467193640000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866139690000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800526970000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199473030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133860310000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pt # 7 coordinates: [ 0.666666670000000, 0.833333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 7 - symbol: Pt # 8 coordinates: [ 0.166666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 8 - symbol: Pt # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.166666670000000, 0.833333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 10 - symbol: Pt # 11 coordinates: [ 0.333333330000000, 0.166666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 7 - symbol: Pt # 12 coordinates: [ 0.833333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 8 - symbol: Pt # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 14 coordinates: [ 0.833333330000000, 0.166666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 10 - symbol: Pt # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 7 - symbol: Pt # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 8 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.837735020000000, 0.162264980000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.162264980000000, 0.837735020000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.837735020000000, 0.675470040000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.324529960000000, 0.162264980000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.675470040000000, 0.837735020000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.162264980000000, 0.324529960000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.504401680000000, 0.495598320000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 26 coordinates: [ 0.828931650000000, 0.171068350000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 27 coordinates: [ 0.504401680000000, 0.008803380000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 28 coordinates: [ 0.991196620000000, 0.495598320000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 29 coordinates: [ 0.342136710000000, 0.171068350000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 30 coordinates: [ 0.828931650000000, 0.657863290000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 31 coordinates: [ 0.171068350000000, 0.828931650000000, 0.057835230000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 32 coordinates: [ 0.495598320000000, 0.504401680000000, 0.275498110000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 33 coordinates: [ 0.171068350000000, 0.342136710000000, 0.057835230000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 34 coordinates: [ 0.657863290000000, 0.828931650000000, 0.057835230000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 35 coordinates: [ 0.008803380000000, 0.504401680000000, 0.275498110000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 36 coordinates: [ 0.495598320000000, 0.991196620000000, 0.275498110000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 14.881435260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.440717620000000, 12.887700980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.999737119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.532806360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.532806360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.532806360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.532806360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.467193640000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.467193640000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.467193640000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.467193640000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.866139690000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.866139690000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.866139690000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.866139690000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800526970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800526970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800526970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.800526970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199473030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199473030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.199473030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.199473030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.133860310000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.133860310000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.133860310000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.133860310000000 ] mass: 132.905452 reduced_to: 5 - symbol: Pt # 25 coordinates: [ 0.333333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.833333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 27 coordinates: [ 0.333333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 28 coordinates: [ 0.833333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 29 coordinates: [ 0.083333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 30 coordinates: [ 0.583333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 31 coordinates: [ 0.083333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 32 coordinates: [ 0.583333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 37 coordinates: [ 0.083333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 38 coordinates: [ 0.583333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 39 coordinates: [ 0.083333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 40 coordinates: [ 0.583333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 41 coordinates: [ 0.166666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 42 coordinates: [ 0.666666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 43 coordinates: [ 0.166666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 44 coordinates: [ 0.666666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 45 coordinates: [ 0.416666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 46 coordinates: [ 0.916666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 47 coordinates: [ 0.416666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 48 coordinates: [ 0.916666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 53 coordinates: [ 0.416666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 54 coordinates: [ 0.916666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 55 coordinates: [ 0.416666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 56 coordinates: [ 0.916666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.418867510000000, 0.081132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.918867510000000, 0.081132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.418867510000000, 0.581132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.918867510000000, 0.581132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.081132490000000, 0.418867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.581132490000000, 0.418867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.081132490000000, 0.918867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.581132490000000, 0.918867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.418867510000000, 0.337735020000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.918867510000000, 0.337735020000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.418867510000000, 0.837735020000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.918867510000000, 0.837735020000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.162264980000000, 0.081132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.662264980000000, 0.081132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.162264980000000, 0.581132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.662264980000000, 0.581132490000000, 0.391168560000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.337735020000000, 0.418867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.837735020000000, 0.418867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.337735020000000, 0.918867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.837735020000000, 0.918867510000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.081132490000000, 0.162264980000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.581132490000000, 0.162264980000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.081132490000000, 0.662264980000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.581132490000000, 0.662264980000000, 0.608831440000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.252200840000000, 0.247799160000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 98 coordinates: [ 0.752200840000000, 0.247799160000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 99 coordinates: [ 0.252200840000000, 0.747799160000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 100 coordinates: [ 0.752200840000000, 0.747799160000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 101 coordinates: [ 0.414465825000000, 0.085534175000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 102 coordinates: [ 0.914465825000000, 0.085534175000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 103 coordinates: [ 0.414465825000000, 0.585534175000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 104 coordinates: [ 0.914465825000000, 0.585534175000000, 0.942164770000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 105 coordinates: [ 0.252200840000000, 0.004401690000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 106 coordinates: [ 0.752200840000000, 0.004401690000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 107 coordinates: [ 0.252200840000000, 0.504401690000000, 0.724501890000000 ] mass: 78.960000 reduced_to: 81 - 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