# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f6cc2cf-ee0e-4432-afea-61961775b40a/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 SrCa2I6 / P-31m (162) / materials id 754517](https://mdr.nims.go.jp/datasets/8397ff53-d904-48c8-998c-41d710d8a398)

## 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:  - [     7.807439280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.903719640000000,     6.761440750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.100841860000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Ca # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 40.078000  - symbol: I  # 4    coordinates: [  0.350205000000000,  0.350205000000000,  0.749100460000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.649795000000000,  0.649795000000000,  0.250899540000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.649795000000000,  0.000000000000000,  0.749100460000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.350205000000000,  0.000000000000000,  0.250899540000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.350205000000000,  0.250899540000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.649795000000000,  0.749100460000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.128082968581217,     0.073948736443487,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.147897472886973,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.140828372144595 ] # c*unit_cell:  lattice:  - [     7.807439280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.903719640000000,     6.761440750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.100841860000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.350205000000000,  0.350205000000000,  0.749100460000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.649795000000000,  0.649795000000000,  0.250899540000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.649795000000000,  0.000000000000000,  0.749100460000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.350205000000000,  0.000000000000000,  0.250899540000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.350205000000000,  0.250899540000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.649795000000000,  0.749100460000000 ]    mass: 126.904470    reduced_to: 9supercell:  lattice:  - [    15.614878559999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.807439280000000,    13.522881500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.302525580000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Ca # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 25  - symbol: I  # 37    coordinates: [  0.175102500000000,  0.175102500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.675102500000000,  0.175102500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.175102500000000,  0.675102500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.675102500000000,  0.675102500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.175102500000000,  0.175102500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.675102500000000,  0.175102500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.175102500000000,  0.675102500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.675102500000000,  0.675102500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.175102500000000,  0.175102500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.675102500000000,  0.175102500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.175102500000000,  0.675102500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 48    coordinates: [  0.675102500000000,  0.675102500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.324897500000000,  0.324897500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.824897500000000,  0.324897500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.324897500000000,  0.824897500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.824897500000000,  0.824897500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.324897500000000,  0.324897500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.824897500000000,  0.324897500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.324897500000000,  0.824897500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.824897500000000,  0.824897500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.324897500000000,  0.324897500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.824897500000000,  0.324897500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.324897500000000,  0.824897500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.824897500000000,  0.824897500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.324897500000000,  0.000000000000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.824897500000000,  0.000000000000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.324897500000000,  0.500000000000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.824897500000000,  0.500000000000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.324897500000000,  0.000000000000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 66    coordinates: [  0.824897500000000,  0.000000000000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 67    coordinates: [  0.324897500000000,  0.500000000000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 68    coordinates: [  0.824897500000000,  0.500000000000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 69    coordinates: [  0.324897500000000,  0.000000000000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 70    coordinates: [  0.824897500000000,  0.000000000000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 71    coordinates: [  0.324897500000000,  0.500000000000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 72    coordinates: [  0.824897500000000,  0.500000000000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 73    coordinates: [  0.175102500000000,  0.000000000000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.675102500000000,  0.000000000000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.175102500000000,  0.500000000000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.675102500000000,  0.500000000000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.175102500000000,  0.000000000000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.675102500000000,  0.000000000000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.175102500000000,  0.500000000000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.675102500000000,  0.500000000000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.175102500000000,  0.000000000000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.675102500000000,  0.000000000000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 83    coordinates: [  0.175102500000000,  0.500000000000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 84    coordinates: [  0.675102500000000,  0.500000000000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 85    coordinates: [  0.000000000000000,  0.175102500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 86    coordinates: [  0.500000000000000,  0.175102500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 87    coordinates: [  0.000000000000000,  0.675102500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 88    coordinates: [  0.500000000000000,  0.675102500000000,  0.083633180000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 89    coordinates: [  0.000000000000000,  0.175102500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 90    coordinates: [  0.500000000000000,  0.175102500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 91    coordinates: [  0.000000000000000,  0.675102500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 92    coordinates: [  0.500000000000000,  0.675102500000000,  0.416966513333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 93    coordinates: [  0.000000000000000,  0.175102500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 94    coordinates: [  0.500000000000000,  0.175102500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 95    coordinates: [  0.000000000000000,  0.675102500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 96    coordinates: [  0.500000000000000,  0.675102500000000,  0.750299846666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 97    coordinates: [  0.000000000000000,  0.324897500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 98    coordinates: [  0.500000000000000,  0.324897500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 99    coordinates: [  0.000000000000000,  0.824897500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 100    coordinates: [  0.500000000000000,  0.824897500000000,  0.249700153333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 101    coordinates: [  0.000000000000000,  0.324897500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 102    coordinates: [  0.500000000000000,  0.324897500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 103    coordinates: [  0.000000000000000,  0.824897500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 104    coordinates: [  0.500000000000000,  0.824897500000000,  0.583033486666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 105    coordinates: [  0.000000000000000,  0.324897500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 106    coordinates: [  0.500000000000000,  0.324897500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 107    coordinates: [  0.000000000000000,  0.824897500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 108    coordinates: [  0.500000000000000,  0.824897500000000,  0.916366820000000 ]    mass: 126.904470    reduced_to: 97born_effective_charge:- # 1 (Sr)  - [  2.627306700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.627306700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.663482760000000 ]- # 2 (Ca)  - [  2.437738950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.437738950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.114612710000000 ]- # 3 (Ca)  - [  2.437738950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.437738950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.114612710000000 ]- # 4 (I)  - [ -1.265754790000000,  0.026484260000000,  0.320422890000000 ]  - [  0.026484260000000, -1.235173410000000,  0.554988730000000 ]  - [  0.338283370000000,  0.585923990000000, -1.148784700000000 ]- # 5 (I)  - [ -1.265754790000000,  0.026484260000000,  0.320422890000000 ]  - [  0.026484260000000, -1.235173410000000,  0.554988730000000 ]  - [  0.338283370000000,  0.585923990000000, -1.148784700000000 ]- # 6 (I)  - [ -1.219882713039568, -0.000000003999083, -0.640845783639743 ]  - [ -0.000000004038131, -1.281045486960432, -0.000000002101406 ]  - [ -0.676566745400810, -0.000000003118159, -1.148784700000000 ]- # 7 (I)  - [ -1.219882713039568, -0.000000003999083, -0.640845783639743 ]  - [ -0.000000004038131, -1.281045486960432, -0.000000002101406 ]  - [ -0.676566745400810, -0.000000003118159, -1.148784700000000 ]- # 8 (I)  - [ -1.265754796960432, -0.026484255942345,  0.320422893639743 ]  - [ -0.026484256020441, -1.235173403039568, -0.554988727898594 ]  - [  0.338283375400809, -0.585923986881841, -1.148784700000000 ]- # 9 (I)  - [ -1.265754796960432, -0.026484255942345,  0.320422893639743 ]  - [ -0.026484256020441, -1.235173403039568, -0.554988727898594 ]  - [  0.338283375400809, -0.585923986881841, -1.148784700000000 ]dielectric_constant:  - [  3.856334940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.856334940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.820655080000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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