# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd88414d-1a92-4041-8c45-420dda9403d9/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 BaCa2I6 / P-31m (162) / materials id 757074](https://mdr.nims.go.jp/datasets/f9620f76-b304-4026-860f-f027ee68c715)

## 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:  - [     7.911054740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.955527370000000,     6.851174380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.347597340000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - 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: [  0.361356560000000,  0.361356560000000,  0.742440380000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.638643440000000,  0.638643440000000,  0.257559620000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.638643440000000,  0.000000000000000,  0.742440380000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.361356560000000,  0.000000000000000,  0.257559620000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.361356560000000,  0.257559620000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.638643440000000,  0.742440380000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.126405395091477,     0.072980188835888,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.145960377671777,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136098911484445 ] # c*unit_cell:  lattice:  - [     7.911054740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.955527370000000,     6.851174380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.347597340000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    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: [  0.361356560000000,  0.361356560000000,  0.742440380000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.638643440000000,  0.638643440000000,  0.257559620000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.638643440000000,  0.000000000000000,  0.742440380000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.361356560000000,  0.000000000000000,  0.257559620000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.361356560000000,  0.257559620000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.638643440000000,  0.742440380000000 ]    mass: 126.904470    reduced_to: 9supercell:  lattice:  - [    15.822109480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.911054740000000,    13.702348760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.042792020000000 ] # 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: 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: [  0.180678280000000,  0.180678280000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.680678280000000,  0.180678280000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.180678280000000,  0.680678280000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.680678280000000,  0.680678280000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.180678280000000,  0.180678280000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.680678280000000,  0.180678280000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.180678280000000,  0.680678280000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.680678280000000,  0.680678280000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.180678280000000,  0.180678280000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.680678280000000,  0.180678280000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.180678280000000,  0.680678280000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 48    coordinates: [  0.680678280000000,  0.680678280000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.319321720000000,  0.319321720000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.819321720000000,  0.319321720000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.319321720000000,  0.819321720000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.819321720000000,  0.819321720000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.319321720000000,  0.319321720000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.819321720000000,  0.319321720000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.319321720000000,  0.819321720000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.819321720000000,  0.819321720000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.319321720000000,  0.319321720000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.819321720000000,  0.319321720000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.319321720000000,  0.819321720000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.819321720000000,  0.819321720000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.319321720000000,  0.000000000000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.819321720000000,  0.000000000000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.319321720000000,  0.500000000000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.819321720000000,  0.500000000000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.319321720000000,  0.000000000000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 66    coordinates: [  0.819321720000000,  0.000000000000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 67    coordinates: [  0.319321720000000,  0.500000000000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 68    coordinates: [  0.819321720000000,  0.500000000000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 69    coordinates: [  0.319321720000000,  0.000000000000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 70    coordinates: [  0.819321720000000,  0.000000000000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 71    coordinates: [  0.319321720000000,  0.500000000000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 72    coordinates: [  0.819321720000000,  0.500000000000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 73    coordinates: [  0.180678280000000,  0.000000000000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.680678280000000,  0.000000000000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.180678280000000,  0.500000000000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.680678280000000,  0.500000000000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.180678280000000,  0.000000000000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.680678280000000,  0.000000000000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.180678280000000,  0.500000000000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.680678280000000,  0.500000000000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.180678280000000,  0.000000000000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.680678280000000,  0.000000000000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 83    coordinates: [  0.180678280000000,  0.500000000000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 84    coordinates: [  0.680678280000000,  0.500000000000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 85    coordinates: [  0.000000000000000,  0.180678280000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 86    coordinates: [  0.500000000000000,  0.180678280000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 87    coordinates: [  0.000000000000000,  0.680678280000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 88    coordinates: [  0.500000000000000,  0.680678280000000,  0.085853206666667 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 89    coordinates: [  0.000000000000000,  0.180678280000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 90    coordinates: [  0.500000000000000,  0.180678280000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 91    coordinates: [  0.000000000000000,  0.680678280000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 92    coordinates: [  0.500000000000000,  0.680678280000000,  0.419186540000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 93    coordinates: [  0.000000000000000,  0.180678280000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 94    coordinates: [  0.500000000000000,  0.180678280000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 95    coordinates: [  0.000000000000000,  0.680678280000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 96    coordinates: [  0.500000000000000,  0.680678280000000,  0.752519873333333 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 97    coordinates: [  0.000000000000000,  0.319321720000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 98    coordinates: [  0.500000000000000,  0.319321720000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 99    coordinates: [  0.000000000000000,  0.819321720000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 100    coordinates: [  0.500000000000000,  0.819321720000000,  0.247480126666667 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 101    coordinates: [  0.000000000000000,  0.319321720000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 102    coordinates: [  0.500000000000000,  0.319321720000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 103    coordinates: [  0.000000000000000,  0.819321720000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 104    coordinates: [  0.500000000000000,  0.819321720000000,  0.580813460000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 105    coordinates: [  0.000000000000000,  0.319321720000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 106    coordinates: [  0.500000000000000,  0.319321720000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 107    coordinates: [  0.000000000000000,  0.819321720000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 108    coordinates: [  0.500000000000000,  0.819321720000000,  0.914146793333333 ]    mass: 126.904470    reduced_to: 97born_effective_charge:- # 1 (Ba)  - [  2.780370730000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.780370730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.835285980000000 ]- # 2 (Ca)  - [  2.416262900000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.416262900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.117893290000000 ]- # 3 (Ca)  - [  2.416262900000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.416262900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.117893290000000 ]- # 4 (I)  - [ -1.287386320000000,  0.032164580000000,  0.324711180000000 ]  - [  0.032164580000000, -1.250245860000000,  0.562416260000000 ]  - [  0.332527280000000,  0.575954150000000, -1.178512090000000 ]- # 5 (I)  - [ -1.287386320000000,  0.032164580000000,  0.324711180000000 ]  - [  0.032164580000000, -1.250245860000000,  0.562416260000000 ]  - [  0.332527280000000,  0.575954150000000, -1.178512090000000 ]- # 6 (I)  - [ -1.231675631617943,  0.000000000913319, -0.649422358976423 ]  - [  0.000000000954921, -1.305956548382057,  0.000000000590962 ]  - [ -0.665054564992502, -0.000000002882422, -1.178512090000000 ]- # 7 (I)  - [ -1.231675631617943,  0.000000000913319, -0.649422358976423 ]  - [  0.000000000954921, -1.305956548382057,  0.000000000590962 ]  - [ -0.665054564992502, -0.000000002882422, -1.178512090000000 ]- # 8 (I)  - [ -1.287386318382057, -0.032164580975722,  0.324711178976423 ]  - [ -0.032164580892518, -1.250245861617943, -0.562416260590962 ]  - [  0.332527284992502, -0.575954147117578, -1.178512090000000 ]- # 9 (I)  - [ -1.287386318382057, -0.032164580975722,  0.324711178976423 ]  - [ -0.032164580892518, -1.250245861617943, -0.562416260590962 ]  - [  0.332527284992502, -0.575954147117578, -1.178512090000000 ]dielectric_constant:  - [  3.765542710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.765542710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.708907070000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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