# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce889dfd-d62d-460a-a3cd-e07d8d26dd50/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 Ba2MgH6 / P-3m1 (164) / materials id 643370](https://mdr.nims.go.jp/datasets/7ba5b1e9-3603-4a89-a648-c50e1c38bd19)

## 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-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.640402960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.820201470000000,     4.884732250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.478877599999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.733276060000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.266723940000000 ]    mass: 137.327000  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: H  # 4    coordinates: [  0.346038780000000,  0.173019380000000,  0.227283260000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.826980620000000,  0.173019380000000,  0.227283260000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.826980620000000,  0.653961220000000,  0.227283260000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.653961220000000,  0.826980620000000,  0.772716740000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.173019380000000,  0.826980620000000,  0.772716740000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.173019380000000,  0.346038780000000,  0.772716740000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.177292297570172,     0.102359755384152,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.204719511494207,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.223270222879054 ] # c*unit_cell:  lattice:  - [     5.640402960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.820201470000000,     4.884732250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.478877600000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.733276060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.266723940000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.346038780000000,  0.173019380000000,  0.227283260000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.826980620000000,  0.173019380000000,  0.227283260000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.826980620000000,  0.653961220000000,  0.227283260000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.653961220000000,  0.826980620000000,  0.772716740000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.173019380000000,  0.826980620000000,  0.772716740000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.173019380000000,  0.346038780000000,  0.772716740000000 ]    mass: 1.007940    reduced_to: 9supercell:  lattice:  - [    11.280805920000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.640402940000000,     9.769464500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.436632799999998 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.244425353333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.244425353333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.244425353333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.244425353333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.577758686666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.577758686666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.577758686666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.577758686666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.911092020000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.911092020000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.911092020000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.911092020000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.088907980000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.088907980000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.088907980000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.088907980000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.422241313333333 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.422241313333333 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.422241313333333 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.422241313333333 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.755574646666667 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.755574646666667 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.755574646666667 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.755574646666667 ]    mass: 137.327000    reduced_to: 13  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: H  # 37    coordinates: [  0.173019390000000,  0.086509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.673019390000000,  0.086509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.173019390000000,  0.586509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.673019390000000,  0.586509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.173019390000000,  0.086509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.673019390000000,  0.086509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.173019390000000,  0.586509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.673019390000000,  0.586509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.173019390000000,  0.086509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.673019390000000,  0.086509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.173019390000000,  0.586509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.673019390000000,  0.586509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.413490310000000,  0.086509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.913490310000000,  0.086509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.413490310000000,  0.586509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.913490310000000,  0.586509690000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.413490310000000,  0.086509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.913490310000000,  0.086509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 55    coordinates: [  0.413490310000000,  0.586509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 56    coordinates: [  0.913490310000000,  0.586509690000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 57    coordinates: [  0.413490310000000,  0.086509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 58    coordinates: [  0.913490310000000,  0.086509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 59    coordinates: [  0.413490310000000,  0.586509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 60    coordinates: [  0.913490310000000,  0.586509690000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 61    coordinates: [  0.413490310000000,  0.326980610000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 62    coordinates: [  0.913490310000000,  0.326980610000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 63    coordinates: [  0.413490310000000,  0.826980610000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 64    coordinates: [  0.913490310000000,  0.826980610000000,  0.075761086666667 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 65    coordinates: [  0.413490310000000,  0.326980610000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 66    coordinates: [  0.913490310000000,  0.326980610000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 67    coordinates: [  0.413490310000000,  0.826980610000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 68    coordinates: [  0.913490310000000,  0.826980610000000,  0.409094420000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 69    coordinates: [  0.413490310000000,  0.326980610000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 70    coordinates: [  0.913490310000000,  0.326980610000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 71    coordinates: [  0.413490310000000,  0.826980610000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 72    coordinates: [  0.913490310000000,  0.826980610000000,  0.742427753333333 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 73    coordinates: [  0.326980610000000,  0.413490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.826980610000000,  0.413490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.326980610000000,  0.913490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.826980610000000,  0.913490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.326980610000000,  0.413490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.826980610000000,  0.413490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.326980610000000,  0.913490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.826980610000000,  0.913490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.326980610000000,  0.413490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 82    coordinates: [  0.826980610000000,  0.413490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 83    coordinates: [  0.326980610000000,  0.913490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 84    coordinates: [  0.826980610000000,  0.913490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 85    coordinates: [  0.086509690000000,  0.413490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 86    coordinates: [  0.586509690000000,  0.413490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 87    coordinates: [  0.086509690000000,  0.913490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 88    coordinates: [  0.586509690000000,  0.913490310000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 89    coordinates: [  0.086509690000000,  0.413490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 90    coordinates: [  0.586509690000000,  0.413490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 91    coordinates: [  0.086509690000000,  0.913490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 92    coordinates: [  0.586509690000000,  0.913490310000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 93    coordinates: [  0.086509690000000,  0.413490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 94    coordinates: [  0.586509690000000,  0.413490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 95    coordinates: [  0.086509690000000,  0.913490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 96    coordinates: [  0.586509690000000,  0.913490310000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 97    coordinates: [  0.086509690000000,  0.173019390000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 98    coordinates: [  0.586509690000000,  0.173019390000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 99    coordinates: [  0.086509690000000,  0.673019390000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 100    coordinates: [  0.586509690000000,  0.673019390000000,  0.257572246666667 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 101    coordinates: [  0.086509690000000,  0.173019390000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 102    coordinates: [  0.586509690000000,  0.173019390000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 103    coordinates: [  0.086509690000000,  0.673019390000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 104    coordinates: [  0.586509690000000,  0.673019390000000,  0.590905580000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 105    coordinates: [  0.086509690000000,  0.173019390000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 106    coordinates: [  0.586509690000000,  0.173019390000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 107    coordinates: [  0.086509690000000,  0.673019390000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 108    coordinates: [  0.586509690000000,  0.673019390000000,  0.924238913333333 ]    mass: 1.007940    reduced_to: 97born_effective_charge:- # 1 (Ba)  - [  2.284227350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.284227350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.660458540000000 ]- # 2 (Ba)  - [  2.284227350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.284227350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.660458540000000 ]- # 3 (Mg)  - [  1.860628980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.860628980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.413934870000000 ]- # 4 (H)  - [ -1.007553320000000,  0.110783060000000, -0.094794290000000 ]  - [  0.110783060000000, -1.135474580000000, -0.054729510000000 ]  - [ -0.077159430000000, -0.044548010000000, -1.122475320000000 ]- # 5 (H)  - [ -1.007553320731024, -0.110783060379377,  0.094794291155607 ]  - [ -0.110783060464737, -1.135474579268976, -0.054729508386554 ]  - [  0.077159423218677, -0.044548021429675, -1.122475320000000 ]- # 6 (H)  - [ -1.199435209268976,  0.000000000050578, -0.000000001155607 ]  - [  0.000000000793537, -0.943592690731024,  0.109459018386554 ]  - [  0.000000006781323,  0.089096031429675, -1.122475320000000 ]- # 7 (H)  - [ -1.007553320000000,  0.110783060000000, -0.094794290000000 ]  - [  0.110783060000000, -1.135474580000000, -0.054729510000000 ]  - [ -0.077159430000000, -0.044548010000000, -1.122475320000000 ]- # 8 (H)  - [ -1.007553320731024, -0.110783060379377,  0.094794291155607 ]  - [ -0.110783060464737, -1.135474579268976, -0.054729508386554 ]  - [  0.077159423218677, -0.044548021429675, -1.122475320000000 ]- # 9 (H)  - [ -1.199435209268976,  0.000000000050578, -0.000000001155607 ]  - [  0.000000000793537, -0.943592690731024,  0.109459018386554 ]  - [  0.000000006781323,  0.089096031429675, -1.122475320000000 ]dielectric_constant:  - [  5.192891550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.192891550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.825262070000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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