# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e317590-4064-422f-af2e-0b9c9ea9b84e/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 CdP2 / P4_12_12 (92) / materials id 12112](https://mdr.nims.go.jp/datasets/7404a1d7-6825-4050-bb65-6756784fb48e) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.266861130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.266861130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.702348380000000 ] # c points: - symbol: P # 1 coordinates: [ 0.522293460000000, 0.520377980000000, 0.374211560000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.477706540000000, 0.479622020000000, 0.874211560000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.520377980000000, 0.522293460000000, 0.625788440000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.020377980000000, 0.977706540000000, 0.124211560000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.979622020000000, 0.022293460000000, 0.624211560000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.977706540000000, 0.020377980000000, 0.875788440000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.022293460000000, 0.979622020000000, 0.375788440000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.479622020000000, 0.477706540000000, 0.125788440000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.308473660000000, 0.785247960000000, 0.064693390000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.714752040000000, 0.808473660000000, 0.314693390000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.285247960000000, 0.191526340000000, 0.814693390000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.808473660000000, 0.714752040000000, 0.685306610000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.191526340000000, 0.285247960000000, 0.185306610000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.691526340000000, 0.214752040000000, 0.564693390000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.785247960000000, 0.308473660000000, 0.935306610000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.214752040000000, 0.691526340000000, 0.435306610000000 ] mass: 30.973762 - symbol: Cd # 17 coordinates: [ 0.875027250000000, 0.347241950000000, 0.451817390000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.124972750000000, 0.652758050000000, 0.951817390000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.347241950000000, 0.875027250000000, 0.548182610000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.847241950000000, 0.624972750000000, 0.201817390000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.152758050000000, 0.375027250000000, 0.701817390000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.624972750000000, 0.847241950000000, 0.798182610000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.375027250000000, 0.152758050000000, 0.298182610000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.652758050000000, 0.124972750000000, 0.048182610000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.189866407204854, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189866407204854, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.050755370918885 ] # c*unit_cell: lattice: - [ 5.266861130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.266861130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.702348380000000 ] # c points: - symbol: P # 1 coordinates: [ 0.522293460000000, 0.520377980000000, 0.374211560000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.477706540000000, 0.479622020000000, 0.874211560000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.520377980000000, 0.522293460000000, 0.625788440000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.020377980000000, 0.977706540000000, 0.124211560000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.979622020000000, 0.022293460000000, 0.624211560000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.977706540000000, 0.020377980000000, 0.875788440000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.022293460000000, 0.979622020000000, 0.375788440000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.479622020000000, 0.477706540000000, 0.125788440000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.308473660000000, 0.785247960000000, 0.064693390000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.714752040000000, 0.808473660000000, 0.314693390000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.285247960000000, 0.191526340000000, 0.814693390000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.808473660000000, 0.714752040000000, 0.685306610000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.191526340000000, 0.285247960000000, 0.185306610000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.691526340000000, 0.214752040000000, 0.564693390000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.785247960000000, 0.308473660000000, 0.935306610000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.214752040000000, 0.691526340000000, 0.435306610000000 ] mass: 30.973762 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.875027250000000, 0.347241950000000, 0.451817390000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.124972750000000, 0.652758050000000, 0.951817390000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.347241950000000, 0.875027250000000, 0.548182610000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.847241950000000, 0.624972750000000, 0.201817390000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.152758050000000, 0.375027250000000, 0.701817390000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.624972750000000, 0.847241950000000, 0.798182610000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.375027250000000, 0.152758050000000, 0.298182610000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.652758050000000, 0.124972750000000, 0.048182610000000 ] mass: 112.411000 reduced_to: 24supercell: lattice: - [ 10.533722259999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.533722259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.702348380000000 ] # c points: - symbol: P # 1 coordinates: [ 0.261146730000000, 0.260188990000000, 0.374211560000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.761146730000000, 0.260188990000000, 0.374211560000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.261146730000000, 0.760188990000000, 0.374211560000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.761146730000000, 0.760188990000000, 0.374211560000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.238853270000000, 0.239811010000000, 0.874211560000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.738853270000000, 0.239811010000000, 0.874211560000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.238853270000000, 0.739811010000000, 0.874211560000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.738853270000000, 0.739811010000000, 0.874211560000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.260188990000000, 0.261146730000000, 0.625788440000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.760188990000000, 0.261146730000000, 0.625788440000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.260188990000000, 0.761146730000000, 0.625788440000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.760188990000000, 0.761146730000000, 0.625788440000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.010188990000000, 0.488853270000000, 0.124211560000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.510188990000000, 0.488853270000000, 0.124211560000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.010188990000000, 0.988853270000000, 0.124211560000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.510188990000000, 0.988853270000000, 0.124211560000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.489811010000000, 0.011146730000000, 0.624211560000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.989811010000000, 0.011146730000000, 0.624211560000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.489811010000000, 0.511146730000000, 0.624211560000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.989811010000000, 0.511146730000000, 0.624211560000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.488853270000000, 0.010188990000000, 0.875788440000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.988853270000000, 0.010188990000000, 0.875788440000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.488853270000000, 0.510188990000000, 0.875788440000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.988853270000000, 0.510188990000000, 0.875788440000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.011146730000000, 0.489811010000000, 0.375788440000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.511146730000000, 0.489811010000000, 0.375788440000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.011146730000000, 0.989811010000000, 0.375788440000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.511146730000000, 0.989811010000000, 0.375788440000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.239811010000000, 0.238853270000000, 0.125788440000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.739811010000000, 0.238853270000000, 0.125788440000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.239811010000000, 0.738853270000000, 0.125788440000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.739811010000000, 0.738853270000000, 0.125788440000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.154236830000000, 0.392623980000000, 0.064693390000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.654236830000000, 0.392623980000000, 0.064693390000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.154236830000000, 0.892623980000000, 0.064693390000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.654236830000000, 0.892623980000000, 0.064693390000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.357376020000000, 0.404236830000000, 0.314693390000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.857376020000000, 0.404236830000000, 0.314693390000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.357376020000000, 0.904236830000000, 0.314693390000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.857376020000000, 0.904236830000000, 0.314693390000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.142623980000000, 0.095763170000000, 0.814693390000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.642623980000000, 0.095763170000000, 0.814693390000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.142623980000000, 0.595763170000000, 0.814693390000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.642623980000000, 0.595763170000000, 0.814693390000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.404236830000000, 0.357376020000000, 0.685306610000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.904236830000000, 0.357376020000000, 0.685306610000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.404236830000000, 0.857376020000000, 0.685306610000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.904236830000000, 0.857376020000000, 0.685306610000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.095763170000000, 0.142623980000000, 0.185306610000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.595763170000000, 0.142623980000000, 0.185306610000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.095763170000000, 0.642623980000000, 0.185306610000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.595763170000000, 0.642623980000000, 0.185306610000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.345763170000000, 0.107376020000000, 0.564693390000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.845763170000000, 0.107376020000000, 0.564693390000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.345763170000000, 0.607376020000000, 0.564693390000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.845763170000000, 0.607376020000000, 0.564693390000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.392623980000000, 0.154236830000000, 0.935306610000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.892623980000000, 0.154236830000000, 0.935306610000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.392623980000000, 0.654236830000000, 0.935306610000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.892623980000000, 0.654236830000000, 0.935306610000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.107376020000000, 0.345763170000000, 0.435306610000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.607376020000000, 0.345763170000000, 0.435306610000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.107376020000000, 0.845763170000000, 0.435306610000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.607376020000000, 0.845763170000000, 0.435306610000000 ] mass: 30.973762 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.437513625000000, 0.173620975000000, 0.451817390000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.937513625000000, 0.173620975000000, 0.451817390000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.437513625000000, 0.673620975000000, 0.451817390000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.937513625000000, 0.673620975000000, 0.451817390000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.062486375000000, 0.326379025000000, 0.951817390000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.562486375000000, 0.326379025000000, 0.951817390000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.062486375000000, 0.826379025000000, 0.951817390000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.562486375000000, 0.826379025000000, 0.951817390000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.173620975000000, 0.437513625000000, 0.548182610000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.673620975000000, 0.437513625000000, 0.548182610000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.173620975000000, 0.937513625000000, 0.548182610000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.673620975000000, 0.937513625000000, 0.548182610000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.423620975000000, 0.312486375000000, 0.201817390000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.923620975000000, 0.312486375000000, 0.201817390000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.423620975000000, 0.812486375000000, 0.201817390000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.923620975000000, 0.812486375000000, 0.201817390000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.076379025000000, 0.187513625000000, 0.701817390000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.576379025000000, 0.187513625000000, 0.701817390000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.076379025000000, 0.687513625000000, 0.701817390000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.576379025000000, 0.687513625000000, 0.701817390000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.312486375000000, 0.423620975000000, 0.798182610000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.812486375000000, 0.423620975000000, 0.798182610000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 87 coordinates: [ 0.312486375000000, 0.923620975000000, 0.798182610000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 88 coordinates: [ 0.812486375000000, 0.923620975000000, 0.798182610000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 89 coordinates: [ 0.187513625000000, 0.076379025000000, 0.298182610000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.687513625000000, 0.076379025000000, 0.298182610000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 91 coordinates: [ 0.187513625000000, 0.576379025000000, 0.298182610000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 92 coordinates: [ 0.687513625000000, 0.576379025000000, 0.298182610000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.326379025000000, 0.062486375000000, 0.048182610000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 94 coordinates: [ 0.826379025000000, 0.062486375000000, 0.048182610000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 95 coordinates: [ 0.326379025000000, 0.562486375000000, 0.048182610000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 96 coordinates: [ 0.826379025000000, 0.562486375000000, 0.048182610000000 ] mass: 112.411000 reduced_to: 93born_effective_charge:- # 1 (P) - [ -0.791726100000000, -0.043353460000000, -0.363647090000000 ] - [ 0.364990080000000, -1.245153630000000, 0.068020630000000 ] - [ -0.468656160000000, -0.447663870000000, -0.876660170000000 ]- # 2 (P) - [ -0.791726100000000, -0.043353460000000, 0.363647090000000 ] - [ 0.364990080000000, -1.245153630000000, -0.068020630000000 ] - [ 0.468656160000000, 0.447663870000000, -0.876660170000000 ]- # 3 (P) - [ -1.245153630000000, 0.364990080000000, -0.068020630000000 ] - [ -0.043353460000000, -0.791726100000000, 0.363647090000000 ] - [ 0.447663870000000, 0.468656160000000, -0.876660170000000 ]- # 4 (P) - [ -1.245153630000000, -0.364990080000000, 0.068020630000000 ] - [ 0.043353460000000, -0.791726100000000, 0.363647090000000 ] - [ -0.447663870000000, 0.468656160000000, -0.876660170000000 ]- # 5 (P) - [ -1.245153630000000, -0.364990080000000, -0.068020630000000 ] - [ 0.043353460000000, -0.791726100000000, -0.363647090000000 ] - [ 0.447663870000000, -0.468656160000000, -0.876660170000000 ]- # 6 (P) - [ -0.791726100000000, 0.043353460000000, -0.363647090000000 ] - [ -0.364990080000000, -1.245153630000000, -0.068020630000000 ] - [ -0.468656160000000, 0.447663870000000, -0.876660170000000 ]- # 7 (P) - [ -0.791726100000000, 0.043353460000000, 0.363647090000000 ] - [ -0.364990080000000, -1.245153630000000, 0.068020630000000 ] - [ 0.468656160000000, -0.447663870000000, -0.876660170000000 ]- # 8 (P) - [ -1.245153630000000, 0.364990080000000, 0.068020630000000 ] - [ -0.043353460000000, -0.791726100000000, -0.363647090000000 ] - [ -0.447663870000000, -0.468656160000000, -0.876660170000000 ]- # 9 (P) - [ -0.593005780000000, -0.668123090000000, -0.272282360000000 ] - [ -0.539358970000000, -0.639631740000000, -0.223669620000000 ] - [ 0.155188450000000, 0.130692150000000, -1.061122610000000 ]- # 10 (P) - [ -0.639631740000000, 0.539358970000000, 0.223669620000000 ] - [ 0.668123090000000, -0.593005780000000, -0.272282360000000 ] - [ -0.130692150000000, 0.155188450000000, -1.061122610000000 ]- # 11 (P) - [ -0.639631740000000, 0.539358970000000, -0.223669620000000 ] - [ 0.668123090000000, -0.593005780000000, 0.272282360000000 ] - [ 0.130692150000000, -0.155188450000000, -1.061122610000000 ]- # 12 (P) - [ -0.593005780000000, 0.668123090000000, 0.272282360000000 ] - [ 0.539358970000000, -0.639631740000000, -0.223669620000000 ] - [ -0.155188450000000, 0.130692150000000, -1.061122610000000 ]- # 13 (P) - [ -0.593005780000000, 0.668123090000000, -0.272282360000000 ] - [ 0.539358970000000, -0.639631740000000, 0.223669620000000 ] - [ 0.155188450000000, -0.130692150000000, -1.061122610000000 ]- # 14 (P) - [ -0.593005780000000, -0.668123090000000, 0.272282360000000 ] - [ -0.539358970000000, -0.639631740000000, 0.223669620000000 ] - [ -0.155188450000000, -0.130692150000000, -1.061122610000000 ]- # 15 (P) - [ -0.639631740000000, -0.539358970000000, 0.223669620000000 ] - [ -0.668123090000000, -0.593005780000000, 0.272282360000000 ] - [ -0.130692150000000, -0.155188450000000, -1.061122610000000 ]- # 16 (P) - [ -0.639631740000000, -0.539358970000000, -0.223669620000000 ] - [ -0.668123090000000, -0.593005780000000, -0.272282360000000 ] - [ 0.130692150000000, 0.155188450000000, -1.061122610000000 ]- # 17 (Cd) - [ 1.411980770000000, 0.096271150000000, -0.091138200000000 ] - [ -0.064778380000000, 1.857536480000000, -0.229585330000000 ] - [ -0.332250000000000, -0.154659050000000, 1.937782780000000 ]- # 18 (Cd) - [ 1.411980770000000, 0.096271150000000, 0.091138200000000 ] - [ -0.064778380000000, 1.857536480000000, 0.229585330000000 ] - [ 0.332250000000000, 0.154659050000000, 1.937782780000000 ]- # 19 (Cd) - [ 1.857536480000000, -0.064778380000000, 0.229585330000000 ] - [ 0.096271150000000, 1.411980770000000, 0.091138200000000 ] - [ 0.154659050000000, 0.332250000000000, 1.937782780000000 ]- # 20 (Cd) - [ 1.857536480000000, 0.064778380000000, -0.229585330000000 ] - [ -0.096271150000000, 1.411980770000000, 0.091138200000000 ] - [ -0.154659050000000, 0.332250000000000, 1.937782780000000 ]- # 21 (Cd) - [ 1.857536480000000, 0.064778380000000, 0.229585330000000 ] - [ -0.096271150000000, 1.411980770000000, -0.091138200000000 ] - [ 0.154659050000000, -0.332250000000000, 1.937782780000000 ]- # 22 (Cd) - [ 1.411980770000000, -0.096271150000000, -0.091138200000000 ] - [ 0.064778380000000, 1.857536480000000, 0.229585330000000 ] - [ -0.332250000000000, 0.154659050000000, 1.937782780000000 ]- # 23 (Cd) - [ 1.411980770000000, -0.096271150000000, 0.091138200000000 ] - 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