# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6809221-cc12-45b4-967b-18f35150933b/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 AgBiI4 / Imma (74) / materials id 35909](https://mdr.nims.go.jp/datasets/103b910d-5686-48ef-856d-fccb876e6ca5) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.289427725000000, 4.344381795000000, 6.018934045000000 ] # a - [ 4.289427725000000, -4.344381795000000, 6.018934045000000 ] # b - [ 4.289427725000000, 4.344381795000000, -6.018934045000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: I # 5 coordinates: [ 0.230399030000000, 0.746899170000000, 0.483499860000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.763399310000000, 0.746899170000000, 0.016500140000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.263167080000000, 0.757522180000000, 0.994355100000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.263167080000000, 0.268811980000000, 0.505644900000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.736832920000000, 0.731188020000000, 0.494355100000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.236600690000000, 0.253100830000000, 0.983499860000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.736832920000000, 0.242477820000000, 0.005644900000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.769600970000000, 0.253100830000000, 0.516500140000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.115091173748922, 0.083071187732212 ] # a* - [ 0.116565666111089, 0.000000000000000, 0.083071187732212 ] # b* - [ 0.116565666111089, 0.115091173748922, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.578855450000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.688763590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.037868090000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.483499860000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.016500140000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.244355100000000, 0.750000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.755644900000000, 0.750000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.744355100000000, 0.750000000000000, 0.986832920000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.483499860000000, 0.753100830000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.255644900000000, 0.750000000000000, 0.986832920000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.500000000000000, 0.016500140000000, 0.753100830000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.500000000000000, 0.983499860000000, 0.246899170000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.500000000000000, 0.516500140000000, 0.246899170000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 19 coordinates: [ 0.744355100000000, 0.250000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 20 coordinates: [ 0.255644900000000, 0.250000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 21 coordinates: [ 0.244355100000000, 0.250000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.983499860000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.755644900000000, 0.250000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.516500140000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 17.157710900000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.377527180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.037868090000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Bi # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.241749930000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.241749930000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.741749930000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.741749930000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.008250070000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.008250070000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.508250070000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.500000000000000, 0.508250070000000, 0.746899170000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.122177550000000, 0.375000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.622177550000000, 0.375000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.122177550000000, 0.875000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.622177550000000, 0.875000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.377822450000000, 0.375000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.877822450000000, 0.375000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.377822450000000, 0.875000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.877822450000000, 0.875000000000000, 0.513167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.372177550000000, 0.375000000000000, 0.986832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.872177550000000, 0.375000000000000, 0.986832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.372177550000000, 0.875000000000000, 0.986832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.872177550000000, 0.875000000000000, 0.986832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.250000000000000, 0.241749930000000, 0.753100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.750000000000000, 0.241749930000000, 0.753100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.250000000000000, 0.741749930000000, 0.753100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.750000000000000, 0.741749930000000, 0.753100830000000 ] mass: 126.904470 reduced_to: 53 - 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symbol: I # 75 coordinates: [ 0.372177550000000, 0.625000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 76 coordinates: [ 0.872177550000000, 0.625000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 77 coordinates: [ 0.127822450000000, 0.125000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 78 coordinates: [ 0.627822450000000, 0.125000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 79 coordinates: [ 0.127822450000000, 0.625000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 80 coordinates: [ 0.627822450000000, 0.625000000000000, 0.013167080000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 81 coordinates: [ 0.122177550000000, 0.125000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.622177550000000, 0.125000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.122177550000000, 0.625000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.622177550000000, 0.625000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.491749930000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.491749930000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.991749930000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.991749930000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.377822450000000, 0.125000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.877822450000000, 0.125000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.377822450000000, 0.625000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.877822450000000, 0.625000000000000, 0.486832920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.258250070000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.258250070000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.758250070000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.758250070000000, 0.253100830000000 ] mass: 126.904470 reduced_to: 61born_effective_charge:- # 1 (Ag) - [ 1.779657170000000, 0.000000000000000, -0.633212580000000 ] - [ 0.000000000000000, 1.545417670000000, -0.000000000000000 ] - [ -0.779260020000000, -0.000000000000000, 1.441482830000000 ]- # 2 (Ag) - [ 1.779657170000000, -0.000000000000000, 0.633212580000000 ] - [ 0.000000000000000, 1.545417670000000, 0.000000000000000 ] - [ 0.779260020000000, 0.000000000000000, 1.441482830000000 ]- # 3 (Bi) - [ 2.611452160000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 6.191270680000000, -0.712603670000000 ] - [ -0.000000000000000, -0.549527680000000, 4.495157850000000 ]- # 4 (Bi) - [ 2.611452160000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 6.191270680000000, 0.712603670000000 ] - [ 0.000000000000000, 0.549527680000000, 4.495157850000000 ]- # 5 (I) - [ -0.796666990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.788190080000000, -0.493305400000000 ] - [ 0.000000000000000, -0.209700410000000, -2.666111440000000 ]- # 6 (I) - [ -0.796666990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.788190080000000, 0.493305400000000 ] - [ -0.000000000000000, 0.209700410000000, -2.666111440000000 ]- # 7 (I) - [ -1.398887670000000, 0.000000000000000, -0.134989390000000 ] - [ 0.000000000000000, -3.080154090000000, -0.000000000000000 ] - [ -0.226049220000000, 0.000000000000000, -0.302208900000000 ]- # 8 (I) - [ -1.398887670000000, 0.000000000000000, 0.134989390000000 ] - [ 0.000000000000000, -3.080154090000000, 0.000000000000000 ] - [ 0.226049220000000, -0.000000000000000, -0.302208900000000 ]- # 9 (I) - [ -1.398887670000000, 0.000000000000000, 0.134989390000000 ] - [ 0.000000000000000, -3.080154090000000, 0.000000000000000 ] - [ 0.226049220000000, -0.000000000000000, -0.302208900000000 ]- # 10 (I) - [ -0.796666990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.788190080000000, 0.493305400000000 ] - [ -0.000000000000000, 0.209700410000000, -2.666111440000000 ]- # 11 (I) - [ -1.398887670000000, 0.000000000000000, -0.134989390000000 ] - [ 0.000000000000000, -3.080154090000000, -0.000000000000000 ] - [ -0.226049220000000, 0.000000000000000, -0.302208900000000 ]- # 12 (I) - [ -0.796666990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.788190080000000, -0.493305400000000 ] - [ 0.000000000000000, -0.209700410000000, -2.666111440000000 ]dielectric_constant: - [ 6.585650180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.339620970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.919845110000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0212663900000000, 0.0000000000000000, 0.0009704600000000 ] - [ 0.0004785600000000, 0.0000000000000000, -0.0000846200000000 ] - [ -0.0002559800000000, 0.0000000000000000, 0.0000958900000000 ] - [ 0.0001507500000000, 0.0000000000000000, -0.0000882100000000 ] - [ 0.0021749900000000, 0.0000000000000000, 0.0000268000000000 ] - [ 0.0021494800000000, 0.0000000000000000, 0.0000270500000000 ] - [ 0.0000427300000000, 0.0000000000000000, 0.0000060800000000 ] - [ 0.0000427600000000, 0.0000000000000000, 0.0000061000000000 ] - [ 0.0000763000000000, 0.0001116700000000, -0.0000641400000000 ] - [ 0.0000763300000000, -0.0001115400000000, -0.0000643900000000 ] - [ 0.0000763000000000, -0.0001116700000000, -0.0000641400000000 ] - [ 0.0000763300000000, 0.0001115400000000, -0.0000643900000000 ] - [ -0.0003423000000000, 0.0000000100000000, -0.0001906200000000 ] - 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