# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9cf8d2f-1d1f-4e7c-b69f-210e94781454/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 BaSr2I6 / P-31m (162) / materials id 754212](https://mdr.nims.go.jp/datasets/44c340ec-5f05-41c5-a070-07222ba2737e)

## 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: "P-31m"  number: 162  Hall_symbol: "-P 3 2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     8.247022140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.123511070000000,     7.142130680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.321116450000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Sr # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 87.620000  - symbol: I  # 4    coordinates: [  0.352680230000000,  0.352680230000000,  0.751447330000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.647319770000000,  0.647319770000000,  0.248552670000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.647319770000000,  0.000000000000000,  0.751447330000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.352680230000000,  0.000000000000000,  0.248552670000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.352680230000000,  0.248552670000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.647319770000000,  0.751447330000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.121255888855902,     0.070007120060144,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.140014240120289,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136591188902616 ] # c*unit_cell:  lattice:  - [     8.247022140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.123511070000000,     7.142130680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.321116450000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.352680230000000,  0.352680230000000,  0.751447330000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.647319770000000,  0.647319770000000,  0.248552670000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.647319770000000,  0.000000000000000,  0.751447330000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.352680230000000,  0.000000000000000,  0.248552670000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.352680230000000,  0.248552670000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.647319770000000,  0.751447330000000 ]    mass: 126.904470    reduced_to: 9supercell:  lattice:  - [    16.494044280000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.247022140000000,    14.284261360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.963349350000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Sr # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 25  - symbol: I  # 37    coordinates: [  0.176340115000000,  0.176340115000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.676340115000000,  0.176340115000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.176340115000000,  0.676340115000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.676340115000000,  0.676340115000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.176340115000000,  0.176340115000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.676340115000000,  0.176340115000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.176340115000000,  0.676340115000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.676340115000000,  0.676340115000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.176340115000000,  0.176340115000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.676340115000000,  0.176340115000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.176340115000000,  0.676340115000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 48    coordinates: [  0.676340115000000,  0.676340115000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.323659885000000,  0.323659885000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.823659885000000,  0.323659885000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.323659885000000,  0.823659885000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.823659885000000,  0.823659885000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.323659885000000,  0.323659885000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.823659885000000,  0.323659885000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.323659885000000,  0.823659885000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.823659885000000,  0.823659885000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.323659885000000,  0.323659885000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.823659885000000,  0.323659885000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.323659885000000,  0.823659885000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.823659885000000,  0.823659885000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.323659885000000,  0.000000000000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.823659885000000,  0.000000000000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.323659885000000,  0.500000000000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.823659885000000,  0.500000000000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.323659885000000,  0.000000000000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 66    coordinates: [  0.823659885000000,  0.000000000000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 67    coordinates: [  0.323659885000000,  0.500000000000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 68    coordinates: [  0.823659885000000,  0.500000000000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 69    coordinates: [  0.323659885000000,  0.000000000000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 70    coordinates: [  0.823659885000000,  0.000000000000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 71    coordinates: [  0.323659885000000,  0.500000000000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 72    coordinates: [  0.823659885000000,  0.500000000000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 73    coordinates: [  0.176340115000000,  0.000000000000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.676340115000000,  0.000000000000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.176340115000000,  0.500000000000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.676340115000000,  0.500000000000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.176340115000000,  0.000000000000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.676340115000000,  0.000000000000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.176340115000000,  0.500000000000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.676340115000000,  0.500000000000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.176340115000000,  0.000000000000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.676340115000000,  0.000000000000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 83    coordinates: [  0.176340115000000,  0.500000000000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 84    coordinates: [  0.676340115000000,  0.500000000000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 85    coordinates: [  0.000000000000000,  0.176340115000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 86    coordinates: [  0.500000000000000,  0.176340115000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 87    coordinates: [  0.000000000000000,  0.676340115000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 88    coordinates: [  0.500000000000000,  0.676340115000000,  0.082850890000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 89    coordinates: [  0.000000000000000,  0.176340115000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 90    coordinates: [  0.500000000000000,  0.176340115000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 91    coordinates: [  0.000000000000000,  0.676340115000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 92    coordinates: [  0.500000000000000,  0.676340115000000,  0.416184223333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 93    coordinates: [  0.000000000000000,  0.176340115000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 94    coordinates: [  0.500000000000000,  0.176340115000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 95    coordinates: [  0.000000000000000,  0.676340115000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 96    coordinates: [  0.500000000000000,  0.676340115000000,  0.749517556666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 97    coordinates: [  0.000000000000000,  0.323659885000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 98    coordinates: [  0.500000000000000,  0.323659885000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 99    coordinates: [  0.000000000000000,  0.823659885000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 100    coordinates: [  0.500000000000000,  0.823659885000000,  0.250482443333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 101    coordinates: [  0.000000000000000,  0.323659885000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 102    coordinates: [  0.500000000000000,  0.323659885000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 103    coordinates: [  0.000000000000000,  0.823659885000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 104    coordinates: [  0.500000000000000,  0.823659885000000,  0.583815776666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 105    coordinates: [  0.000000000000000,  0.323659885000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 106    coordinates: [  0.500000000000000,  0.323659885000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 107    coordinates: [  0.000000000000000,  0.823659885000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 108    coordinates: [  0.500000000000000,  0.823659885000000,  0.917149110000000 ]    mass: 126.904470    reduced_to: 97born_effective_charge:- # 1 (Ba)  - [  2.789991240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.789991240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.654656400000000 ]- # 2 (Sr)  - [  2.460580430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.460580430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.164516460000000 ]- # 3 (Sr)  - [  2.460580430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.460580430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.164516460000000 ]- # 4 (I)  - [ -1.284457830000000, -0.001271650000000,  0.322940240000000 ]  - [ -0.001271650000000, -1.285926210000000,  0.559348900000000 ]  - [  0.333136140000000,  0.577008720000000, -1.163948220000000 ]- # 5 (I)  - [ -1.284457830000000, -0.001271650000000,  0.322940240000000 ]  - [ -0.001271650000000, -1.285926210000000,  0.559348900000000 ]  - [  0.333136140000000,  0.577008720000000, -1.163948220000000 ]- # 6 (I)  - [ -1.286660396204723, -0.000000002190993, -0.645880477059409 ]  - [ -0.000000002191416, -1.283723643795277,  0.000000001697751 ]  - [ -0.666272279642072,  0.000000000206650, -1.163948220000000 ]- # 7 (I)  - [ -1.286660396204723, -0.000000002190993, -0.645880477059409 ]  - [ -0.000000002191416, -1.283723643795277,  0.000000001697751 ]  - [ -0.666272279642072,  0.000000000206650, -1.163948220000000 ]- # 8 (I)  - [ -1.284457833795277,  0.001271652191627,  0.322940237059409 ]  - [  0.001271652190782, -1.285926206204723, -0.559348901697751 ]  - [  0.333136139642072, -0.577008720206650, -1.163948220000000 ]- # 9 (I)  - [ -1.284457833795277,  0.001271652191627,  0.322940237059409 ]  - [  0.001271652190782, -1.285926206204723, -0.559348901697751 ]  - [  0.333136139642072, -0.577008720206650, -1.163948220000000 ]dielectric_constant:  - [  3.564274690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.564274690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.512750590000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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