# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31a2f542-c0cd-4edf-9b46-4e1470954be3/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 CsSmCdSe3 / Cmcm (63) / materials id 510062](https://mdr.nims.go.jp/datasets/43eb41fc-8aab-4dbf-b7a1-e73c34697ae2) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.140300030000000, -7.898757690000000, 0.000000000000000 ] # a - [ 2.140300030000000, 7.898757690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.113508540000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Cs # 3 coordinates: [ 0.254942700000000, 0.745057300000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.745057300000000, 0.254942700000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cd # 5 coordinates: [ 0.538391190000000, 0.461608810000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.461608810000000, 0.538391190000000, 0.250000000000000 ] mass: 112.411000 - symbol: Se # 7 coordinates: [ 0.621982920000000, 0.378017080000000, 0.951073740000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.378017080000000, 0.621982920000000, 0.048926260000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.378017080000000, 0.621982920000000, 0.451073740000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.621982920000000, 0.378017080000000, 0.548926260000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.936556340000000, 0.063443660000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.063443660000000, 0.936556340000000, 0.250000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.233612107177329, -0.063301093617926, 0.000000000000000 ] # a* - [ 0.233612107177329, 0.063301093617926, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089980585015144 ] # c*unit_cell: lattice: - [ 4.280600060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.797515380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.113508540000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.245057300000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.254942700000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.745057300000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.754942700000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.461608810000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.038391190000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.961608810000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.538391190000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.378017080000000, 0.951073740000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.121982920000000, 0.048926260000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.121982920000000, 0.451073740000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.378017080000000, 0.548926260000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.063443660000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.436556340000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.878017080000000, 0.951073740000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.000000000000000, 0.621982920000000, 0.048926260000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.621982920000000, 0.451073740000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.878017080000000, 0.548926260000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.563443660000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.936556340000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 12.841800180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.797515380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.227017080000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 16 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 18 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 19 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 21 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Cs # 25 coordinates: [ 0.166666666666667, 0.245057300000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.245057300000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.833333333333333, 0.245057300000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.166666666666667, 0.245057300000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.500000000000000, 0.245057300000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.833333333333333, 0.245057300000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.254942700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.333333333333333, 0.254942700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.666666666666667, 0.254942700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.254942700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 35 coordinates: [ 0.333333333333333, 0.254942700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 36 coordinates: [ 0.666666666666667, 0.254942700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.745057300000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 38 coordinates: [ 0.333333333333333, 0.745057300000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 39 coordinates: [ 0.666666666666667, 0.745057300000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 40 coordinates: [ 0.000000000000000, 0.745057300000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 41 coordinates: [ 0.333333333333333, 0.745057300000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 42 coordinates: [ 0.666666666666667, 0.745057300000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 43 coordinates: [ 0.166666666666667, 0.754942700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.754942700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 45 coordinates: [ 0.833333333333333, 0.754942700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 46 coordinates: [ 0.166666666666667, 0.754942700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 47 coordinates: [ 0.500000000000000, 0.754942700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 48 coordinates: [ 0.833333333333333, 0.754942700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cd # 49 coordinates: [ 0.000000000000000, 0.461608810000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.333333333333333, 0.461608810000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.666666666666667, 0.461608810000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.000000000000000, 0.461608810000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.333333333333333, 0.461608810000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 54 coordinates: [ 0.666666666666667, 0.461608810000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 55 coordinates: [ 0.166666666666667, 0.038391190000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 56 coordinates: [ 0.500000000000000, 0.038391190000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 57 coordinates: [ 0.833333333333333, 0.038391190000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 58 coordinates: [ 0.166666666666667, 0.038391190000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 59 coordinates: [ 0.500000000000000, 0.038391190000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 60 coordinates: [ 0.833333333333333, 0.038391190000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 61 coordinates: [ 0.166666666666667, 0.961608810000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 62 coordinates: [ 0.500000000000000, 0.961608810000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 63 coordinates: [ 0.833333333333333, 0.961608810000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 64 coordinates: [ 0.166666666666667, 0.961608810000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 65 coordinates: [ 0.500000000000000, 0.961608810000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 66 coordinates: [ 0.833333333333333, 0.961608810000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 67 coordinates: [ 0.000000000000000, 0.538391190000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 68 coordinates: [ 0.333333333333333, 0.538391190000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 69 coordinates: [ 0.666666666666667, 0.538391190000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 70 coordinates: [ 0.000000000000000, 0.538391190000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 71 coordinates: [ 0.333333333333333, 0.538391190000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 72 coordinates: [ 0.666666666666667, 0.538391190000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.378017080000000, 0.475536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.378017080000000, 0.475536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.378017080000000, 0.475536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.378017080000000, 0.975536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.378017080000000, 0.975536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.378017080000000, 0.975536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.121982920000000, 0.024463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.121982920000000, 0.024463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.121982920000000, 0.024463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.121982920000000, 0.524463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.121982920000000, 0.524463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.121982920000000, 0.524463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.121982920000000, 0.225536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.121982920000000, 0.225536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.121982920000000, 0.225536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.121982920000000, 0.725536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.121982920000000, 0.725536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.121982920000000, 0.725536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.378017080000000, 0.274463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.378017080000000, 0.274463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.378017080000000, 0.274463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.378017080000000, 0.774463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.378017080000000, 0.774463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.378017080000000, 0.774463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.063443660000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.063443660000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.063443660000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.063443660000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.063443660000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.063443660000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.166666666666667, 0.436556340000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.436556340000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.833333333333333, 0.436556340000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.436556340000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.436556340000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.436556340000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.166666666666667, 0.878017080000000, 0.475536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.878017080000000, 0.475536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.833333333333333, 0.878017080000000, 0.475536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.166666666666667, 0.878017080000000, 0.975536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.500000000000000, 0.878017080000000, 0.975536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.833333333333333, 0.878017080000000, 0.975536870000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.621982920000000, 0.024463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.621982920000000, 0.024463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.621982920000000, 0.024463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.621982920000000, 0.524463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.621982920000000, 0.524463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.621982920000000, 0.524463130000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.621982920000000, 0.225536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.621982920000000, 0.225536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.621982920000000, 0.225536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 124 coordinates: [ 0.000000000000000, 0.621982920000000, 0.725536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 125 coordinates: [ 0.333333333333333, 0.621982920000000, 0.725536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 126 coordinates: [ 0.666666666666667, 0.621982920000000, 0.725536870000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.878017080000000, 0.274463130000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.878017080000000, 0.274463130000000 ] mass: 78.960000 reduced_to: 91 - 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