# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69cdfa92-44ea-4965-8a9e-4cea8135a5a9/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 CdAg2GeS4 / Pmn2_1 (31) / materials id 554105](https://mdr.nims.go.jp/datasets/f3e4fb9e-cbb0-47df-ac7d-476927dfaa9b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.734603840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.955411120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.574922450000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.143638490000000, 0.015722490000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.856361510000000, 0.515722490000000 ] mass: 112.411000 - symbol: Ag # 3 coordinates: [ 0.243052030000000, 0.324432060000000, 0.494955310000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.756947970000000, 0.324432060000000, 0.494955310000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.743052030000000, 0.675567940000000, 0.994955310000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.256947970000000, 0.675567940000000, 0.994955310000000 ] mass: 107.868200 - symbol: Ge # 7 coordinates: [ 0.500000000000000, 0.173704550000000, 0.012122850000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.826295450000000, 0.512122850000000 ] mass: 72.640000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.816220280000000, 0.173245950000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.766961560000000, 0.664958540000000, 0.620981600000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.125719910000000, 0.630134880000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.183779720000000, 0.673245950000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.733038440000000, 0.335041460000000, 0.120981600000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.233038440000000, 0.664958540000000, 0.620981600000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.874280090000000, 0.130134880000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.266961560000000, 0.335041460000000, 0.120981600000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.129289103965278, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143772953567697, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152093048641205 ] # c*unit_cell: lattice: - [ 7.734603840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.955411120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.574922450000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.143638490000000, 0.015722490000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.856361510000000, 0.515722490000000 ] mass: 112.411000 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.243052030000000, 0.324432060000000, 0.494955310000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.756947970000000, 0.324432060000000, 0.494955310000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.743052030000000, 0.675567940000000, 0.994955310000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.256947970000000, 0.675567940000000, 0.994955310000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.500000000000000, 0.173704550000000, 0.012122850000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.826295450000000, 0.512122850000000 ] mass: 72.640000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.816220280000000, 0.173245950000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.766961560000000, 0.664958540000000, 0.620981600000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.125719910000000, 0.630134880000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.183779720000000, 0.673245950000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.733038440000000, 0.335041460000000, 0.120981600000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.233038440000000, 0.664958540000000, 0.620981600000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.874280090000000, 0.130134880000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.266961560000000, 0.335041460000000, 0.120981600000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 15.469207680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.910822240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.149844900000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.071819245000000, 0.007861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.071819245000000, 0.007861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.571819245000000, 0.007861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.571819245000000, 0.007861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.071819245000000, 0.507861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.071819245000000, 0.507861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.571819245000000, 0.507861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.571819245000000, 0.507861245000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.428180755000000, 0.257861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.428180755000000, 0.257861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.928180755000000, 0.257861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.928180755000000, 0.257861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.250000000000000, 0.428180755000000, 0.757861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 14 coordinates: [ 0.750000000000000, 0.428180755000000, 0.757861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 15 coordinates: [ 0.250000000000000, 0.928180755000000, 0.757861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.928180755000000, 0.757861245000000 ] mass: 112.411000 reduced_to: 9 - symbol: Ag # 17 coordinates: [ 0.121526015000000, 0.162216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.621526015000000, 0.162216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.121526015000000, 0.662216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.621526015000000, 0.662216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.121526015000000, 0.162216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.621526015000000, 0.162216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.121526015000000, 0.662216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.621526015000000, 0.662216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 25 coordinates: [ 0.378473985000000, 0.162216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.878473985000000, 0.162216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.378473985000000, 0.662216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.878473985000000, 0.662216030000000, 0.247477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.378473985000000, 0.162216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.878473985000000, 0.162216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.378473985000000, 0.662216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.878473985000000, 0.662216030000000, 0.747477655000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 33 coordinates: [ 0.371526015000000, 0.337783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.871526015000000, 0.337783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.371526015000000, 0.837783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.871526015000000, 0.837783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.371526015000000, 0.337783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.871526015000000, 0.337783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.371526015000000, 0.837783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.871526015000000, 0.837783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 41 coordinates: [ 0.128473985000000, 0.337783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.628473985000000, 0.337783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.128473985000000, 0.837783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.628473985000000, 0.837783970000000, 0.497477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.128473985000000, 0.337783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 46 coordinates: [ 0.628473985000000, 0.337783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 47 coordinates: [ 0.128473985000000, 0.837783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 48 coordinates: [ 0.628473985000000, 0.837783970000000, 0.997477655000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ge # 49 coordinates: [ 0.250000000000000, 0.086852275000000, 0.006061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.750000000000000, 0.086852275000000, 0.006061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.250000000000000, 0.586852275000000, 0.006061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.750000000000000, 0.586852275000000, 0.006061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.250000000000000, 0.086852275000000, 0.506061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 54 coordinates: [ 0.750000000000000, 0.086852275000000, 0.506061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 55 coordinates: [ 0.250000000000000, 0.586852275000000, 0.506061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 56 coordinates: [ 0.750000000000000, 0.586852275000000, 0.506061425000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 57 coordinates: [ 0.000000000000000, 0.413147725000000, 0.256061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.500000000000000, 0.413147725000000, 0.256061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.000000000000000, 0.913147725000000, 0.256061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.500000000000000, 0.913147725000000, 0.256061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.000000000000000, 0.413147725000000, 0.756061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 62 coordinates: [ 0.500000000000000, 0.413147725000000, 0.756061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 63 coordinates: [ 0.000000000000000, 0.913147725000000, 0.756061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 64 coordinates: [ 0.500000000000000, 0.913147725000000, 0.756061425000000 ] mass: 72.640000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.408110140000000, 0.086622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.408110140000000, 0.086622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.908110140000000, 0.086622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.908110140000000, 0.086622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.408110140000000, 0.586622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.408110140000000, 0.586622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.908110140000000, 0.586622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.908110140000000, 0.586622975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.383480780000000, 0.332479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.883480780000000, 0.332479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.383480780000000, 0.832479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.883480780000000, 0.832479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.383480780000000, 0.332479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.883480780000000, 0.332479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.383480780000000, 0.832479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.883480780000000, 0.832479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.062859955000000, 0.315067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.062859955000000, 0.315067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.562859955000000, 0.315067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.500000000000000, 0.562859955000000, 0.315067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.062859955000000, 0.815067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.062859955000000, 0.815067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.562859955000000, 0.815067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.500000000000000, 0.562859955000000, 0.815067440000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.250000000000000, 0.091889860000000, 0.336622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.750000000000000, 0.091889860000000, 0.336622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.250000000000000, 0.591889860000000, 0.336622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.750000000000000, 0.591889860000000, 0.336622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.250000000000000, 0.091889860000000, 0.836622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.750000000000000, 0.091889860000000, 0.836622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.250000000000000, 0.591889860000000, 0.836622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.750000000000000, 0.591889860000000, 0.836622975000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.366519220000000, 0.167520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.866519220000000, 0.167520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.366519220000000, 0.667520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.866519220000000, 0.667520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.366519220000000, 0.167520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.866519220000000, 0.167520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.366519220000000, 0.667520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.866519220000000, 0.667520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.116519220000000, 0.332479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.616519220000000, 0.332479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.116519220000000, 0.832479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.616519220000000, 0.832479270000000, 0.310490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.116519220000000, 0.332479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.616519220000000, 0.332479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.116519220000000, 0.832479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.616519220000000, 0.832479270000000, 0.810490800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.250000000000000, 0.437140045000000, 0.065067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.750000000000000, 0.437140045000000, 0.065067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.250000000000000, 0.937140045000000, 0.065067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.750000000000000, 0.937140045000000, 0.065067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.250000000000000, 0.437140045000000, 0.565067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.750000000000000, 0.437140045000000, 0.565067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.250000000000000, 0.937140045000000, 0.565067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.750000000000000, 0.937140045000000, 0.565067440000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.133480780000000, 0.167520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.633480780000000, 0.167520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.133480780000000, 0.667520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.633480780000000, 0.667520730000000, 0.060490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.133480780000000, 0.167520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.633480780000000, 0.167520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.133480780000000, 0.667520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.633480780000000, 0.667520730000000, 0.560490800000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Cd) - [ 2.659194810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.974215830000000, 0.160780910000000 ] - [ 0.000000000000000, -0.182732320000000, 2.446530940000000 ]- # 2 (Cd) - [ 2.659194810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.974215830000000, -0.160780910000000 ] - [ 0.000000000000000, 0.182732320000000, 2.446530940000000 ]- # 3 (Ag) - [ 1.247904090000000, 0.070641720000000, 0.102633910000000 ] - [ -0.056211970000000, 1.231027740000000, 0.011249130000000 ] - [ -0.117141960000000, 0.180660480000000, 1.230587270000000 ]- # 4 (Ag) - [ 1.247904090000000, -0.070641720000000, -0.102633910000000 ] - [ 0.056211970000000, 1.231027740000000, 0.011249130000000 ] - [ 0.117141960000000, 0.180660480000000, 1.230587270000000 ]- # 5 (Ag) - [ 1.247904090000000, -0.070641720000000, 0.102633910000000 ] - [ 0.056211970000000, 1.231027740000000, -0.011249130000000 ] - [ -0.117141960000000, -0.180660480000000, 1.230587270000000 ]- # 6 (Ag) - [ 1.247904090000000, 0.070641720000000, -0.102633910000000 ] - [ -0.056211970000000, 1.231027740000000, -0.011249130000000 ] - [ 0.117141960000000, -0.180660480000000, 1.230587270000000 ]- # 7 (Ge) - [ 2.778167330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.491727740000000, 0.077648790000000 ] - [ 0.000000000000000, -0.067288700000000, 2.958152000000000 ]- # 8 (Ge) - [ 2.778167330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.491727740000000, -0.077648790000000 ] - [ 0.000000000000000, 0.067288700000000, 2.958152000000000 ]- # 9 (S) - [ -0.956314680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.563076540000000, 0.387014630000000 ] - 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