# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9bce84b-fec6-4b35-9f63-d61cac1a4478/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 Rb2O / R-3m (166) / materials id 753746](https://mdr.nims.go.jp/datasets/f1929589-896c-45c9-9e3d-0e992b1908df)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.392591400000003,     1.381363283333332,     3.908355209999996 ] # a  - [    -2.392591389999998,     1.381363283333332,     3.908355209999996 ] # b  - [    -0.000000009999998,    -2.762726566666668,     3.908355209999996 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.750010460000000,  0.750010450000000,  0.750010460000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.249989550000000,  0.249989550000001,  0.249989550000000 ]    mass: 85.467800  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.208978432775815,     0.120653753891297,     0.085287369090829 ] # a*  - [    -0.208978432775815,     0.120653755404139,     0.085287369090829 ] # b*  - [    -0.000000000000000,    -0.241307509295437,     0.085287369090829 ] # c*unit_cell:  lattice:  - [     4.785182790000000,     0.000000000000000,    -0.000000000000000 ] # a  - [    -2.392591380000000,     4.144089850000000,    -0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,    11.725065630000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 7supercell:  lattice:  - [    19.140731160000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -9.570365519999999,    16.576359400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.725065630000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666667500000,  0.083333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.416666667500000,  0.083333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.666666667500000,  0.083333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.916666667500000,  0.083333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.166666667500000,  0.333333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.416666667500000,  0.333333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.666666667500000,  0.333333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.916666667500000,  0.333333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.166666667500000,  0.583333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.416666667500000,  0.583333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.666666667500000,  0.583333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.916666667500000,  0.583333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.166666667500000,  0.833333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.416666667500000,  0.833333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.666666667500000,  0.833333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.916666667500000,  0.833333332500000,  0.083343790000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.249989550000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 33    coordinates: [  0.083333332500000,  0.166666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 34    coordinates: [  0.333333332500000,  0.166666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 35    coordinates: [  0.583333332500000,  0.166666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 36    coordinates: [  0.833333332500000,  0.166666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 37    coordinates: [  0.083333332500000,  0.416666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 38    coordinates: [  0.333333332500000,  0.416666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 39    coordinates: [  0.583333332500000,  0.416666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 40    coordinates: [  0.833333332500000,  0.416666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 41    coordinates: [  0.083333332500000,  0.666666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 42    coordinates: [  0.333333332500000,  0.666666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 43    coordinates: [  0.583333332500000,  0.666666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 44    coordinates: [  0.833333332500000,  0.666666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 45    coordinates: [  0.083333332500000,  0.916666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 46    coordinates: [  0.333333332500000,  0.916666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 47    coordinates: [  0.583333332500000,  0.916666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 48    coordinates: [  0.833333332500000,  0.916666667500000,  0.416677120000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 49    coordinates: [  0.166666667500000,  0.083333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 50    coordinates: [  0.416666667500000,  0.083333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 51    coordinates: [  0.666666667500000,  0.083333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 52    coordinates: [  0.916666667500000,  0.083333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 53    coordinates: [  0.166666667500000,  0.333333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 54    coordinates: [  0.416666667500000,  0.333333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 55    coordinates: [  0.666666667500000,  0.333333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 56    coordinates: [  0.916666667500000,  0.333333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 57    coordinates: [  0.166666667500000,  0.583333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 58    coordinates: [  0.416666667500000,  0.583333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 59    coordinates: [  0.666666667500000,  0.583333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 60    coordinates: [  0.916666667500000,  0.583333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 61    coordinates: [  0.166666667500000,  0.833333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 62    coordinates: [  0.416666667500000,  0.833333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 63    coordinates: [  0.666666667500000,  0.833333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 64    coordinates: [  0.916666667500000,  0.833333332500000,  0.583322880000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 66    coordinates: [  0.250000000000000,  0.000000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 68    coordinates: [  0.750000000000000,  0.000000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 70    coordinates: [  0.250000000000000,  0.250000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 71    coordinates: [  0.500000000000000,  0.250000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 72    coordinates: [  0.750000000000000,  0.250000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 74    coordinates: [  0.250000000000000,  0.500000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 77    coordinates: [  0.000000000000000,  0.750000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 78    coordinates: [  0.250000000000000,  0.750000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 79    coordinates: [  0.500000000000000,  0.750000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.750010450000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 81    coordinates: [  0.083333332500000,  0.166666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 82    coordinates: [  0.333333332500000,  0.166666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 83    coordinates: [  0.583333332500000,  0.166666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 84    coordinates: [  0.833333332500000,  0.166666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 85    coordinates: [  0.083333332500000,  0.416666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 86    coordinates: [  0.333333332500000,  0.416666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 87    coordinates: [  0.583333332500000,  0.416666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 88    coordinates: [  0.833333332500000,  0.416666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 89    coordinates: [  0.083333332500000,  0.666666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 90    coordinates: [  0.333333332500000,  0.666666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 91    coordinates: [  0.583333332500000,  0.666666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 92    coordinates: [  0.833333332500000,  0.666666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 93    coordinates: [  0.083333332500000,  0.916666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 94    coordinates: [  0.333333332500000,  0.916666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 95    coordinates: [  0.583333332500000,  0.916666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 96    coordinates: [  0.833333332500000,  0.916666667500000,  0.916656210000000 ]    mass: 85.467800    reduced_to: 17  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - 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symbol: O  # 128    coordinates: [  0.916666667500000,  0.833333332500000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 129    coordinates: [  0.083333332500000,  0.166666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 130    coordinates: [  0.333333332500000,  0.166666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 131    coordinates: [  0.583333332500000,  0.166666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 132    coordinates: [  0.833333332500000,  0.166666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 133    coordinates: [  0.083333332500000,  0.416666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 134    coordinates: [  0.333333332500000,  0.416666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 135    coordinates: [  0.583333332500000,  0.416666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 136    coordinates: [  0.833333332500000,  0.416666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 137    coordinates: [  0.083333332500000,  0.666666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 138    coordinates: [  0.333333332500000,  0.666666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 139    coordinates: [  0.583333332500000,  0.666666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 140    coordinates: [  0.833333332500000,  0.666666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 141    coordinates: [  0.083333332500000,  0.916666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 142    coordinates: [  0.333333332500000,  0.916666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 143    coordinates: [  0.583333332500000,  0.916666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 144    coordinates: [  0.833333332500000,  0.916666667500000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 97born_effective_charge:- # 1 (Rb)  - [  1.039195630000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.039195630000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.038982400000000 ]- # 2 (Rb)  - [  1.039195630000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.039195630000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.038982400000000 ]- # 3 (O)  - [ -2.078391260000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.078391260000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.077964800000000 ]dielectric_constant:  - [  3.621927190000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.621927190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.619402580000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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