# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4589c09-f521-4832-937e-947034f28802/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 Hg(SbO3)2 / P-31m (162) / materials id 754065](https://mdr.nims.go.jp/datasets/858eac25-1f60-4c23-b7e2-d3a208f803b0)

## 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:  - [     5.314512160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.657256080000000,     4.602502540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.902449150000000 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  - symbol: Sb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 121.760000  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.629409660000000,  0.723517410000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.370590340000000,  0.276482590000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.370590340000000,  0.370590340000000,  0.723517410000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.629409660000000,  0.629409660000000,  0.276482590000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.370590340000000,  0.000000000000000,  0.276482590000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.629409660000000,  0.000000000000000,  0.723517410000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.188164025200010,     0.108636550584066,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.217273101168131,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.203979678198192 ] # c*unit_cell:  lattice:  - [     5.314512160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.657256080000000,     4.602502540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.902449150000000 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.629409660000000,  0.723517410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.370590340000000,  0.276482590000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.370590340000000,  0.370590340000000,  0.723517410000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.629409660000000,  0.629409660000000,  0.276482590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.370590340000000,  0.000000000000000,  0.276482590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.629409660000000,  0.000000000000000,  0.723517410000000 ]    mass: 15.999400    reduced_to: 9supercell:  lattice:  - [    10.629024319999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.314512160000000,     9.205005079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.707347450000000 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 200.590000    reduced_to: 1  - symbol: Sb # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.166666666666667 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333333333333 ]    mass: 121.760000    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.314704830000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.314704830000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.814704830000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.814704830000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.314704830000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.314704830000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.814704830000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.814704830000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.314704830000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.314704830000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.814704830000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.814704830000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.185295170000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.185295170000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.685295170000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.685295170000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.185295170000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.185295170000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.685295170000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.685295170000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.185295170000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.185295170000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.685295170000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.685295170000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.185295170000000,  0.185295170000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.685295170000000,  0.185295170000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.185295170000000,  0.685295170000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.685295170000000,  0.685295170000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.185295170000000,  0.185295170000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.685295170000000,  0.185295170000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.185295170000000,  0.685295170000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 68    coordinates: [  0.685295170000000,  0.685295170000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 69    coordinates: [  0.185295170000000,  0.185295170000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 70    coordinates: [  0.685295170000000,  0.185295170000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 71    coordinates: [  0.185295170000000,  0.685295170000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 72    coordinates: [  0.685295170000000,  0.685295170000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 73    coordinates: [  0.314704830000000,  0.314704830000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.814704830000000,  0.314704830000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.314704830000000,  0.814704830000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.814704830000000,  0.814704830000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.314704830000000,  0.314704830000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.814704830000000,  0.314704830000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.314704830000000,  0.814704830000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.814704830000000,  0.814704830000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.314704830000000,  0.314704830000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.814704830000000,  0.314704830000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.314704830000000,  0.814704830000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.814704830000000,  0.814704830000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.185295170000000,  0.000000000000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.685295170000000,  0.000000000000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.185295170000000,  0.500000000000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.685295170000000,  0.500000000000000,  0.092160863333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.185295170000000,  0.000000000000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.685295170000000,  0.000000000000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.185295170000000,  0.500000000000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 92    coordinates: [  0.685295170000000,  0.500000000000000,  0.425494196666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 93    coordinates: [  0.185295170000000,  0.000000000000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 94    coordinates: [  0.685295170000000,  0.000000000000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 95    coordinates: [  0.185295170000000,  0.500000000000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 96    coordinates: [  0.685295170000000,  0.500000000000000,  0.758827530000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 97    coordinates: [  0.314704830000000,  0.000000000000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.814704830000000,  0.000000000000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.314704830000000,  0.500000000000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.814704830000000,  0.500000000000000,  0.241172470000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.314704830000000,  0.000000000000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.814704830000000,  0.000000000000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.314704830000000,  0.500000000000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.814704830000000,  0.500000000000000,  0.574505803333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.314704830000000,  0.000000000000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 106    coordinates: [  0.814704830000000,  0.000000000000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 107    coordinates: [  0.314704830000000,  0.500000000000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 108    coordinates: [  0.814704830000000,  0.500000000000000,  0.907839136666667 ]    mass: 15.999400    reduced_to: 97born_effective_charge:- # 1 (Hg)  - [  2.913970420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.913970420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.323576630000000 ]- # 2 (Sb)  - [  5.015238670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.015238670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.246703790000001 ]- # 3 (Sb)  - [  5.015238670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.015238670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.246703790000001 ]- # 4 (O)  - [ -2.329476330000000, -0.298031170000000,  0.330159610000000 ]  - [ -0.298031170000000, -1.985339580000000, -0.571853220000000 ]  - [  0.320419390000000, -0.554982660000000, -1.636164040000000 ]- # 5 (O)  - [ -2.329476330000000, -0.298031170000000,  0.330159610000000 ]  - [ -0.298031170000000, -1.985339580000000, -0.571853220000000 ]  - [  0.320419390000000, -0.554982660000000, -1.636164040000000 ]- # 6 (O)  - [ -2.329476331839599,  0.298031169030984,  0.330159610833264 ]  - [  0.298031168844831, -1.985339578160401,  0.571853219518915 ]  - [  0.320419387144810,  0.554982661648444, -1.636164040000000 ]- # 7 (O)  - [ -2.329476331839599,  0.298031169030984,  0.330159610833264 ]  - [  0.298031168844831, -1.985339578160401,  0.571853219518915 ]  - [  0.320419387144810,  0.554982661648444, -1.636164040000000 ]- # 8 (O)  - [ -1.813271203160401,  0.000000001108631, -0.660319220833264 ]  - [  0.000000001015555, -2.501544706839599,  0.000000000481085 ]  - [ -0.640838777144810, -0.000000001648444, -1.636164040000000 ]- # 9 (O)  - [ -1.813271203160401,  0.000000001108631, -0.660319220833264 ]  - [  0.000000001015555, -2.501544706839599,  0.000000000481085 ]  - [ -0.640838777144810, -0.000000001648444, -1.636164040000000 ]dielectric_constant:  - [  5.427446060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.427446060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.525006860000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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