# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/056fc3a2-1d39-4545-b2e7-a3a08246af79/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 Cs2CdBi2S5 / Pnma (62) / materials id 559668](https://mdr.nims.go.jp/datasets/e4212d42-b534-49a8-acf9-fbd8ff3eb3c6) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.732102920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.155150310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.372291850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.495110410000000, 0.750000000000000, 0.873634010000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.034022070000000, 0.750000000000000, 0.112241500000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.965977930000000, 0.250000000000000, 0.887758500000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.465977930000000, 0.250000000000000, 0.612241500000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.504889590000000, 0.250000000000000, 0.126365990000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.004889590000000, 0.250000000000000, 0.373634010000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.995110410000000, 0.750000000000000, 0.626365990000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.534022070000000, 0.750000000000000, 0.387758500000000 ] mass: 132.905452 - symbol: Cd # 9 coordinates: [ 0.210774800000000, 0.250000000000000, 0.644577700000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.789225200000000, 0.750000000000000, 0.355422300000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.289225200000000, 0.750000000000000, 0.144577700000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.710774800000000, 0.250000000000000, 0.855422300000000 ] mass: 112.411000 - symbol: Bi # 13 coordinates: [ 0.754146220000000, 0.250000000000000, 0.517661260000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.709668500000000, 0.750000000000000, 0.696878500000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.790331500000000, 0.250000000000000, 0.196878500000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.254146220000000, 0.250000000000000, 0.982338740000000 ] mass: 208.980400 - symbol: Bi # 17 coordinates: [ 0.745853780000000, 0.750000000000000, 0.017661260000000 ] mass: 208.980400 - symbol: Bi # 18 coordinates: [ 0.290331500000000, 0.250000000000000, 0.303121500000000 ] mass: 208.980400 - symbol: Bi # 19 coordinates: [ 0.209668500000000, 0.750000000000000, 0.803121500000000 ] mass: 208.980400 - symbol: Bi # 20 coordinates: [ 0.245853780000000, 0.750000000000000, 0.482338740000000 ] mass: 208.980400 - symbol: S # 21 coordinates: [ 0.135610810000000, 0.250000000000000, 0.523218020000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.635610810000000, 0.250000000000000, 0.976781980000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.137826010000000, 0.750000000000000, 0.938217340000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.680278920000000, 0.750000000000000, 0.147808870000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.862173990000000, 0.250000000000000, 0.061782660000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.864389190000000, 0.750000000000000, 0.476781980000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.319721080000000, 0.250000000000000, 0.852191130000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.199224260000000, 0.250000000000000, 0.160669680000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.394978550000000, 0.750000000000000, 0.250206040000000 ] mass: 32.065000 - 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symbol: S # 40 coordinates: [ 0.364389190000000, 0.750000000000000, 0.023218020000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.063564293030954, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.240665180653838, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054429790695928 ] # c*unit_cell: lattice: - [ 15.732102920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.155150310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.372291850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.495110410000000, 0.750000000000000, 0.873634010000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.034022070000000, 0.750000000000000, 0.112241500000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.965977930000000, 0.250000000000000, 0.887758500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.465977930000000, 0.250000000000000, 0.612241500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.504889590000000, 0.250000000000000, 0.126365990000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.004889590000000, 0.250000000000000, 0.373634010000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.995110410000000, 0.750000000000000, 0.626365990000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.534022070000000, 0.750000000000000, 0.387758500000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.210774800000000, 0.250000000000000, 0.644577700000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.789225200000000, 0.750000000000000, 0.355422300000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.289225200000000, 0.750000000000000, 0.144577700000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.710774800000000, 0.250000000000000, 0.855422300000000 ] mass: 112.411000 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.754146220000000, 0.250000000000000, 0.517661260000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.709668500000000, 0.750000000000000, 0.696878500000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.790331500000000, 0.250000000000000, 0.196878500000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.254146220000000, 0.250000000000000, 0.982338740000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.745853780000000, 0.750000000000000, 0.017661260000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.290331500000000, 0.250000000000000, 0.303121500000000 ] mass: 208.980400 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.209668500000000, 0.750000000000000, 0.803121500000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.245853780000000, 0.750000000000000, 0.482338740000000 ] mass: 208.980400 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.135610810000000, 0.250000000000000, 0.523218020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.635610810000000, 0.250000000000000, 0.976781980000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.137826010000000, 0.750000000000000, 0.938217340000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.680278920000000, 0.750000000000000, 0.147808870000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.862173990000000, 0.250000000000000, 0.061782660000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.864389190000000, 0.750000000000000, 0.476781980000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.319721080000000, 0.250000000000000, 0.852191130000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.199224260000000, 0.250000000000000, 0.160669680000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.394978550000000, 0.750000000000000, 0.250206040000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.894978550000000, 0.750000000000000, 0.249793960000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.605021450000000, 0.250000000000000, 0.749793960000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.300775740000000, 0.750000000000000, 0.660669680000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.362173990000000, 0.250000000000000, 0.438217340000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.105021450000000, 0.250000000000000, 0.750206040000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.800775740000000, 0.750000000000000, 0.839330320000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.637826010000000, 0.750000000000000, 0.561782660000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.180278920000000, 0.750000000000000, 0.352191130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.699224260000000, 0.250000000000000, 0.339330320000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.819721080000000, 0.250000000000000, 0.647808870000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.364389190000000, 0.750000000000000, 0.023218020000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 15.732102920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.465450929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.372291850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.495110410000000, 0.250000000000000, 0.873634010000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.495110410000000, 0.583333333333333, 0.873634010000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.495110410000000, 0.916666666666667, 0.873634010000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.034022070000000, 0.250000000000000, 0.112241500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.034022070000000, 0.583333333333333, 0.112241500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.034022070000000, 0.916666666666667, 0.112241500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.965977930000000, 0.083333333333333, 0.887758500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.965977930000000, 0.416666666666667, 0.887758500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.965977930000000, 0.750000000000000, 0.887758500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.465977930000000, 0.083333333333333, 0.612241500000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.465977930000000, 0.416666666666667, 0.612241500000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 12 coordinates: [ 0.465977930000000, 0.750000000000000, 0.612241500000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.504889590000000, 0.083333333333333, 0.126365990000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.504889590000000, 0.416666666666667, 0.126365990000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.504889590000000, 0.750000000000000, 0.126365990000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.004889590000000, 0.083333333333333, 0.373634010000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.004889590000000, 0.416666666666667, 0.373634010000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 18 coordinates: [ 0.004889590000000, 0.750000000000000, 0.373634010000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 19 coordinates: [ 0.995110410000000, 0.250000000000000, 0.626365990000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.995110410000000, 0.583333333333333, 0.626365990000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.995110410000000, 0.916666666666667, 0.626365990000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.534022070000000, 0.250000000000000, 0.387758500000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.534022070000000, 0.583333333333333, 0.387758500000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 24 coordinates: [ 0.534022070000000, 0.916666666666667, 0.387758500000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cd # 25 coordinates: [ 0.210774800000000, 0.083333333333333, 0.644577700000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.210774800000000, 0.416666666666667, 0.644577700000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.210774800000000, 0.750000000000000, 0.644577700000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.789225200000000, 0.250000000000000, 0.355422300000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.789225200000000, 0.583333333333333, 0.355422300000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 30 coordinates: [ 0.789225200000000, 0.916666666666667, 0.355422300000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 31 coordinates: [ 0.289225200000000, 0.250000000000000, 0.144577700000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.289225200000000, 0.583333333333333, 0.144577700000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 33 coordinates: [ 0.289225200000000, 0.916666666666667, 0.144577700000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 34 coordinates: [ 0.710774800000000, 0.083333333333333, 0.855422300000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.710774800000000, 0.416666666666667, 0.855422300000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 36 coordinates: [ 0.710774800000000, 0.750000000000000, 0.855422300000000 ] mass: 112.411000 reduced_to: 34 - symbol: Bi # 37 coordinates: [ 0.754146220000000, 0.083333333333333, 0.517661260000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.754146220000000, 0.416666666666667, 0.517661260000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.754146220000000, 0.750000000000000, 0.517661260000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.709668500000000, 0.250000000000000, 0.696878500000000 ] mass: 208.980400 reduced_to: 40 - symbol: Bi # 41 coordinates: [ 0.709668500000000, 0.583333333333333, 0.696878500000000 ] mass: 208.980400 reduced_to: 40 - symbol: Bi # 42 coordinates: [ 0.709668500000000, 0.916666666666667, 0.696878500000000 ] mass: 208.980400 reduced_to: 40 - symbol: Bi # 43 coordinates: [ 0.790331500000000, 0.083333333333333, 0.196878500000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 44 coordinates: [ 0.790331500000000, 0.416666666666667, 0.196878500000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 45 coordinates: [ 0.790331500000000, 0.750000000000000, 0.196878500000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 46 coordinates: [ 0.254146220000000, 0.083333333333333, 0.982338740000000 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 47 coordinates: [ 0.254146220000000, 0.416666666666667, 0.982338740000000 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 48 coordinates: [ 0.254146220000000, 0.750000000000000, 0.982338740000000 ] mass: 208.980400 reduced_to: 46 - symbol: Bi # 49 coordinates: [ 0.745853780000000, 0.250000000000000, 0.017661260000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 50 coordinates: [ 0.745853780000000, 0.583333333333333, 0.017661260000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 51 coordinates: [ 0.745853780000000, 0.916666666666667, 0.017661260000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 52 coordinates: [ 0.290331500000000, 0.083333333333333, 0.303121500000000 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 53 coordinates: [ 0.290331500000000, 0.416666666666667, 0.303121500000000 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 54 coordinates: [ 0.290331500000000, 0.750000000000000, 0.303121500000000 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 55 coordinates: [ 0.209668500000000, 0.250000000000000, 0.803121500000000 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 56 coordinates: [ 0.209668500000000, 0.583333333333333, 0.803121500000000 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 57 coordinates: [ 0.209668500000000, 0.916666666666667, 0.803121500000000 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 58 coordinates: [ 0.245853780000000, 0.250000000000000, 0.482338740000000 ] mass: 208.980400 reduced_to: 58 - symbol: Bi # 59 coordinates: [ 0.245853780000000, 0.583333333333333, 0.482338740000000 ] mass: 208.980400 reduced_to: 58 - symbol: Bi # 60 coordinates: [ 0.245853780000000, 0.916666666666667, 0.482338740000000 ] mass: 208.980400 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.135610810000000, 0.083333333333333, 0.523218020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.135610810000000, 0.416666666666667, 0.523218020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.135610810000000, 0.750000000000000, 0.523218020000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.635610810000000, 0.083333333333333, 0.976781980000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.635610810000000, 0.416666666666667, 0.976781980000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.635610810000000, 0.750000000000000, 0.976781980000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.137826010000000, 0.250000000000000, 0.938217340000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.137826010000000, 0.583333333333333, 0.938217340000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.137826010000000, 0.916666666666667, 0.938217340000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.680278920000000, 0.250000000000000, 0.147808870000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.680278920000000, 0.583333333333333, 0.147808870000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.680278920000000, 0.916666666666667, 0.147808870000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.862173990000000, 0.083333333333333, 0.061782660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.862173990000000, 0.416666666666667, 0.061782660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.862173990000000, 0.750000000000000, 0.061782660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.864389190000000, 0.250000000000000, 0.476781980000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.864389190000000, 0.583333333333333, 0.476781980000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.864389190000000, 0.916666666666667, 0.476781980000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 79 coordinates: [ 0.319721080000000, 0.083333333333333, 0.852191130000000 ] mass: 32.065000 reduced_to: 79 - 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