# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f2c49b5-b9cd-4db8-bbe1-447a92887d27/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 RbSb / P2_12_12_1 (19) / materials id 7444](https://mdr.nims.go.jp/datasets/af34e935-328e-4dbc-8cc3-47db40a76b66) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.224068800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.318458960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.778132319999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.828528270000000, 0.345439960000000, 0.711646440000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.328528270000000, 0.154560040000000, 0.288353560000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.171471730000000, 0.845439960000000, 0.788353560000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.671471730000000, 0.654560040000000, 0.211646440000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.093802610000000, 0.600821270000000, 0.418481750000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.593802610000000, 0.899178730000000, 0.581518250000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.906197390000000, 0.100821270000000, 0.081518250000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.406197390000000, 0.399178730000000, 0.918481750000000 ] mass: 85.467800 - symbol: Sb # 9 coordinates: [ 0.591114100000000, 0.445843700000000, 0.465256420000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.091114100000000, 0.054156300000000, 0.534743580000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.408885900000000, 0.945843700000000, 0.034743580000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.908885900000000, 0.554156300000000, 0.965256420000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.327774010000000, 0.329860950000000, 0.620085920000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.827774010000000, 0.170139050000000, 0.379914080000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.672225990000000, 0.829860950000000, 0.879914080000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.172225990000000, 0.670139050000000, 0.120085920000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.138426145664615, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136640788103839, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078258698138133 ] # c*unit_cell: lattice: - [ 7.224068800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.318458960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.778132319999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.828528270000000, 0.345439960000000, 0.711646440000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.328528270000000, 0.154560040000000, 0.288353560000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.171471730000000, 0.845439960000000, 0.788353560000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.671471730000000, 0.654560040000000, 0.211646440000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.093802610000000, 0.600821270000000, 0.418481750000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.593802610000000, 0.899178730000000, 0.581518250000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.906197390000000, 0.100821270000000, 0.081518250000000 ] mass: 85.467800 reduced_to: 7 - 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[ 14.448137600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.636917920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.556264639999998 ] # c points: - symbol: Rb # 1 coordinates: [ 0.414264135000000, 0.172719980000000, 0.355823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.914264135000000, 0.172719980000000, 0.355823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.414264135000000, 0.672719980000000, 0.355823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.914264135000000, 0.672719980000000, 0.355823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.414264135000000, 0.172719980000000, 0.855823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.914264135000000, 0.172719980000000, 0.855823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.414264135000000, 0.672719980000000, 0.855823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.914264135000000, 0.672719980000000, 0.855823220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.164264135000000, 0.077280020000000, 0.144176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.664264135000000, 0.077280020000000, 0.144176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.164264135000000, 0.577280020000000, 0.144176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.664264135000000, 0.577280020000000, 0.144176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.164264135000000, 0.077280020000000, 0.644176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.664264135000000, 0.077280020000000, 0.644176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 15 coordinates: [ 0.164264135000000, 0.577280020000000, 0.644176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 16 coordinates: [ 0.664264135000000, 0.577280020000000, 0.644176780000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 17 coordinates: [ 0.085735865000000, 0.422719980000000, 0.394176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.585735865000000, 0.422719980000000, 0.394176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.085735865000000, 0.922719980000000, 0.394176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.585735865000000, 0.922719980000000, 0.394176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.085735865000000, 0.422719980000000, 0.894176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 22 coordinates: [ 0.585735865000000, 0.422719980000000, 0.894176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 23 coordinates: [ 0.085735865000000, 0.922719980000000, 0.894176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 24 coordinates: [ 0.585735865000000, 0.922719980000000, 0.894176780000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 25 coordinates: [ 0.335735865000000, 0.327280020000000, 0.105823220000000 ] mass: 85.467800 reduced_to: 25 - 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symbol: Rb # 62 coordinates: [ 0.703098695000000, 0.199589365000000, 0.959240875000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 63 coordinates: [ 0.203098695000000, 0.699589365000000, 0.959240875000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 64 coordinates: [ 0.703098695000000, 0.699589365000000, 0.959240875000000 ] mass: 85.467800 reduced_to: 57 - symbol: Sb # 65 coordinates: [ 0.295557050000000, 0.222921850000000, 0.232628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.795557050000000, 0.222921850000000, 0.232628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.295557050000000, 0.722921850000000, 0.232628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.795557050000000, 0.722921850000000, 0.232628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.295557050000000, 0.222921850000000, 0.732628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.795557050000000, 0.222921850000000, 0.732628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.295557050000000, 0.722921850000000, 0.732628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.795557050000000, 0.722921850000000, 0.732628210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.045557050000000, 0.027078150000000, 0.267371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.545557050000000, 0.027078150000000, 0.267371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.045557050000000, 0.527078150000000, 0.267371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.545557050000000, 0.527078150000000, 0.267371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.045557050000000, 0.027078150000000, 0.767371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.545557050000000, 0.027078150000000, 0.767371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.045557050000000, 0.527078150000000, 0.767371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.545557050000000, 0.527078150000000, 0.767371790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.204442950000000, 0.472921850000000, 0.017371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.704442950000000, 0.472921850000000, 0.017371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.204442950000000, 0.972921850000000, 0.017371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 84 coordinates: [ 0.704442950000000, 0.972921850000000, 0.017371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 85 coordinates: [ 0.204442950000000, 0.472921850000000, 0.517371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 86 coordinates: [ 0.704442950000000, 0.472921850000000, 0.517371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 87 coordinates: [ 0.204442950000000, 0.972921850000000, 0.517371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 88 coordinates: [ 0.704442950000000, 0.972921850000000, 0.517371790000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 89 coordinates: [ 0.454442950000000, 0.277078150000000, 0.482628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 90 coordinates: [ 0.954442950000000, 0.277078150000000, 0.482628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 91 coordinates: [ 0.454442950000000, 0.777078150000000, 0.482628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 92 coordinates: [ 0.954442950000000, 0.777078150000000, 0.482628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 93 coordinates: [ 0.454442950000000, 0.277078150000000, 0.982628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 94 coordinates: [ 0.954442950000000, 0.277078150000000, 0.982628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 95 coordinates: [ 0.454442950000000, 0.777078150000000, 0.982628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 96 coordinates: [ 0.954442950000000, 0.777078150000000, 0.982628210000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 97 coordinates: [ 0.163887005000000, 0.164930475000000, 0.310042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.663887005000000, 0.164930475000000, 0.310042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.163887005000000, 0.664930475000000, 0.310042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.663887005000000, 0.664930475000000, 0.310042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.163887005000000, 0.164930475000000, 0.810042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.663887005000000, 0.164930475000000, 0.810042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.163887005000000, 0.664930475000000, 0.810042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.663887005000000, 0.664930475000000, 0.810042960000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.413887005000000, 0.085069525000000, 0.189957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.913887005000000, 0.085069525000000, 0.189957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.413887005000000, 0.585069525000000, 0.189957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.913887005000000, 0.585069525000000, 0.189957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.413887005000000, 0.085069525000000, 0.689957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.913887005000000, 0.085069525000000, 0.689957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.413887005000000, 0.585069525000000, 0.689957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.913887005000000, 0.585069525000000, 0.689957040000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.336112995000000, 0.414930475000000, 0.439957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.836112995000000, 0.414930475000000, 0.439957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.336112995000000, 0.914930475000000, 0.439957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.836112995000000, 0.914930475000000, 0.439957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.336112995000000, 0.414930475000000, 0.939957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.836112995000000, 0.414930475000000, 0.939957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.336112995000000, 0.914930475000000, 0.939957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.836112995000000, 0.914930475000000, 0.939957040000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.086112995000000, 0.335069525000000, 0.060042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.586112995000000, 0.335069525000000, 0.060042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.086112995000000, 0.835069525000000, 0.060042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 124 coordinates: [ 0.586112995000000, 0.835069525000000, 0.060042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 125 coordinates: [ 0.086112995000000, 0.335069525000000, 0.560042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 126 coordinates: [ 0.586112995000000, 0.335069525000000, 0.560042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.086112995000000, 0.835069525000000, 0.560042960000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 128 coordinates: [ 0.586112995000000, 0.835069525000000, 0.560042960000000 ] mass: 121.760000 reduced_to: 121born_effective_charge:- # 1 (Rb) - [ 1.304225140000000, 0.065188150000000, 0.127575810000000 ] - [ 0.066938420000000, 0.957594020000000, 0.238162680000000 ] - [ -0.114733800000000, 0.170062690000000, 1.347627380000000 ]- # 2 (Rb) - [ 1.304225140000000, -0.065188150000000, -0.127575810000000 ] - [ -0.066938420000000, 0.957594020000000, 0.238162680000000 ] - [ 0.114733800000000, 0.170062690000000, 1.347627380000000 ]- # 3 (Rb) - [ 1.304225140000000, -0.065188150000000, 0.127575810000000 ] - [ -0.066938420000000, 0.957594020000000, -0.238162680000000 ] - [ -0.114733800000000, -0.170062690000000, 1.347627380000000 ]- # 4 (Rb) - [ 1.304225140000000, 0.065188150000000, -0.127575810000000 ] - [ 0.066938420000000, 0.957594020000000, -0.238162680000000 ] - [ 0.114733800000000, -0.170062690000000, 1.347627380000000 ]- # 5 (Rb) - [ 1.137182040000000, -0.034788080000000, 0.090363590000000 ] - [ -0.061053100000000, 1.321637550000000, -0.150116360000000 ] - [ -0.107372200000000, -0.120533390000000, 0.966160990000000 ]- # 6 (Rb) - [ 1.137182040000000, 0.034788080000000, -0.090363590000000 ] - [ 0.061053100000000, 1.321637550000000, -0.150116360000000 ] - [ 0.107372200000000, -0.120533390000000, 0.966160990000000 ]- # 7 (Rb) - [ 1.137182040000000, 0.034788080000000, 0.090363590000000 ] - [ 0.061053100000000, 1.321637550000000, 0.150116360000000 ] - [ -0.107372200000000, 0.120533390000000, 0.966160990000000 ]- # 8 (Rb) - [ 1.137182040000000, -0.034788080000000, -0.090363590000000 ] - [ -0.061053100000000, 1.321637550000000, 0.150116360000000 ] - [ 0.107372200000000, 0.120533390000000, 0.966160990000000 ]- # 9 (Sb) - [ -1.149966360000000, -0.047196210000000, 0.103670050000000 ] - [ -0.292358080000000, -1.450410550000000, 0.185604080000000 ] - [ -0.698431500000000, 0.244358250000000, -0.833269100000000 ]- # 10 (Sb) - [ -1.149966360000000, 0.047196210000000, -0.103670050000000 ] - [ 0.292358080000000, -1.450410550000000, 0.185604080000000 ] - [ 0.698431500000000, 0.244358250000000, -0.833269100000000 ]- # 11 (Sb) - [ -1.149966360000000, 0.047196210000000, 0.103670050000000 ] - [ 0.292358080000000, -1.450410550000000, -0.185604080000000 ] - [ -0.698431500000000, -0.244358250000000, -0.833269100000000 ]- # 12 (Sb) - [ -1.149966360000000, -0.047196210000000, -0.103670050000000 ] - [ -0.292358080000000, -1.450410550000000, -0.185604080000000 ] - [ 0.698431500000000, -0.244358250000000, -0.833269100000000 ]- # 13 (Sb) - [ -1.291440830000000, -0.093953040000000, 0.019831760000000 ] - [ 0.590668950000000, -0.828821010000000, -0.098787290000000 ] - [ -0.282229650000000, -0.099738490000000, -1.480519280000000 ]- # 14 (Sb) - [ -1.291440830000000, 0.093953040000000, -0.019831760000000 ] - [ -0.590668950000000, -0.828821010000000, -0.098787290000000 ] - [ 0.282229650000000, -0.099738490000000, -1.480519280000000 ]- # 15 (Sb) - [ -1.291440830000000, 0.093953040000000, 0.019831760000000 ] - [ -0.590668950000000, -0.828821010000000, 0.098787290000000 ] - [ -0.282229650000000, 0.099738490000000, -1.480519280000000 ]- # 16 (Sb) - [ -1.291440830000000, -0.093953040000000, -0.019831760000000 ] - [ 0.590668950000000, -0.828821010000000, 0.098787290000000 ] - [ 0.282229650000000, 0.099738490000000, -1.480519280000000 ]dielectric_constant: - [ 15.936302489999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.695026860000000, 0.000000000000000 ] - 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