# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/becdf4f5-a8aa-4209-887c-a4f2656d6756/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 Cu3SbS3 / P2_12_12_1 (19) / materials id 17691](https://mdr.nims.go.jp/datasets/db91e416-63ee-4573-aca7-1c238cc15efc) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.277494630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.879419270000000, 0.000000000000000 ] # b - 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symbol: S # 10 coordinates: [ 0.381794590000000, 0.338563110000000, 0.942040380000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.118205410000000, 0.661436890000000, 0.442040380000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.618205410000000, 0.838563110000000, 0.557959620000000 ] mass: 32.065000 - symbol: Cu # 13 coordinates: [ 0.503959800000000, 0.079551310000000, 0.466881150000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.003959800000000, 0.420448690000000, 0.533118850000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.996040200000000, 0.920448690000000, 0.966881150000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.496040200000000, 0.579551310000000, 0.033118850000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.627191180000000, 0.377520650000000, 0.417826710000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.127191180000000, 0.122479350000000, 0.582173290000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.372808820000000, 0.877520650000000, 0.082173290000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.872808820000000, 0.622479350000000, 0.917826710000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.527097680000000, 0.177507060000000, 0.099967420000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.027097680000000, 0.322492940000000, 0.900032580000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.472902320000000, 0.677507060000000, 0.400032580000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.972902320000000, 0.822492940000000, 0.599967420000000 ] mass: 63.546000 - symbol: Sb # 25 coordinates: [ 0.390835750000000, 0.716721770000000, 0.737260720000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.890835750000000, 0.783278230000000, 0.262739280000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.609164250000000, 0.216721770000000, 0.762739280000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.109164250000000, 0.283278230000000, 0.237260720000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - 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symbol: Cu # 15 coordinates: [ 0.996040200000000, 0.920448690000000, 0.966881150000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.496040200000000, 0.579551310000000, 0.033118850000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.627191180000000, 0.377520650000000, 0.417826710000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.127191180000000, 0.122479350000000, 0.582173290000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.372808820000000, 0.877520650000000, 0.082173290000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.872808820000000, 0.622479350000000, 0.917826710000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.527097680000000, 0.177507060000000, 0.099967420000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.027097680000000, 0.322492940000000, 0.900032580000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.472902320000000, 0.677507060000000, 0.400032580000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.972902320000000, 0.822492940000000, 0.599967420000000 ] mass: 63.546000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.390835750000000, 0.716721770000000, 0.737260720000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.890835750000000, 0.783278230000000, 0.262739280000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.609164250000000, 0.216721770000000, 0.762739280000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.109164250000000, 0.283278230000000, 0.237260720000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 12.554989259999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.758838539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.132977980000000 ] # c points: - symbol: S # 1 coordinates: [ 0.057899410000000, 0.337579000000000, 0.073196190000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.557899410000000, 0.337579000000000, 0.073196190000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 48 coordinates: [ 0.809102705000000, 0.919281555000000, 0.557959620000000 ] mass: 32.065000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.251979900000000, 0.039775655000000, 0.466881150000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.751979900000000, 0.039775655000000, 0.466881150000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.251979900000000, 0.539775655000000, 0.466881150000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.751979900000000, 0.539775655000000, 0.466881150000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.001979900000000, 0.210224345000000, 0.533118850000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.501979900000000, 0.210224345000000, 0.533118850000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.001979900000000, 0.710224345000000, 0.533118850000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.501979900000000, 0.710224345000000, 0.533118850000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.498020100000000, 0.460224345000000, 0.966881150000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.998020100000000, 0.460224345000000, 0.966881150000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.498020100000000, 0.960224345000000, 0.966881150000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.998020100000000, 0.960224345000000, 0.966881150000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.248020100000000, 0.289775655000000, 0.033118850000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.748020100000000, 0.289775655000000, 0.033118850000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.248020100000000, 0.789775655000000, 0.033118850000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.748020100000000, 0.789775655000000, 0.033118850000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.313595590000000, 0.188760325000000, 0.417826710000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.813595590000000, 0.188760325000000, 0.417826710000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.313595590000000, 0.688760325000000, 0.417826710000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.813595590000000, 0.688760325000000, 0.417826710000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.063595590000000, 0.061239675000000, 0.582173290000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.563595590000000, 0.061239675000000, 0.582173290000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.063595590000000, 0.561239675000000, 0.582173290000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.563595590000000, 0.561239675000000, 0.582173290000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.186404410000000, 0.438760325000000, 0.082173290000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.686404410000000, 0.438760325000000, 0.082173290000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.186404410000000, 0.938760325000000, 0.082173290000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.686404410000000, 0.938760325000000, 0.082173290000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.436404410000000, 0.311239675000000, 0.917826710000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.936404410000000, 0.311239675000000, 0.917826710000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.436404410000000, 0.811239675000000, 0.917826710000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.936404410000000, 0.811239675000000, 0.917826710000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.263548840000000, 0.088753530000000, 0.099967420000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.763548840000000, 0.088753530000000, 0.099967420000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.263548840000000, 0.588753530000000, 0.099967420000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.763548840000000, 0.588753530000000, 0.099967420000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.013548840000000, 0.161246470000000, 0.900032580000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.513548840000000, 0.161246470000000, 0.900032580000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.013548840000000, 0.661246470000000, 0.900032580000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.513548840000000, 0.661246470000000, 0.900032580000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.236451160000000, 0.338753530000000, 0.400032580000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.736451160000000, 0.338753530000000, 0.400032580000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.236451160000000, 0.838753530000000, 0.400032580000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.736451160000000, 0.838753530000000, 0.400032580000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.486451160000000, 0.411246470000000, 0.599967420000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 94 coordinates: [ 0.986451160000000, 0.411246470000000, 0.599967420000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 95 coordinates: [ 0.486451160000000, 0.911246470000000, 0.599967420000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 96 coordinates: [ 0.986451160000000, 0.911246470000000, 0.599967420000000 ] mass: 63.546000 reduced_to: 93 - symbol: Sb # 97 coordinates: [ 0.195417875000000, 0.358360885000000, 0.737260720000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.695417875000000, 0.358360885000000, 0.737260720000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.195417875000000, 0.858360885000000, 0.737260720000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.695417875000000, 0.858360885000000, 0.737260720000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.445417875000000, 0.391639115000000, 0.262739280000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 102 coordinates: [ 0.945417875000000, 0.391639115000000, 0.262739280000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 103 coordinates: [ 0.445417875000000, 0.891639115000000, 0.262739280000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 104 coordinates: [ 0.945417875000000, 0.891639115000000, 0.262739280000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 105 coordinates: [ 0.304582125000000, 0.108360885000000, 0.762739280000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.804582125000000, 0.108360885000000, 0.762739280000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.304582125000000, 0.608360885000000, 0.762739280000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.804582125000000, 0.608360885000000, 0.762739280000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.054582125000000, 0.141639115000000, 0.237260720000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 110 coordinates: [ 0.554582125000000, 0.141639115000000, 0.237260720000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 111 coordinates: [ 0.054582125000000, 0.641639115000000, 0.237260720000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 112 coordinates: [ 0.554582125000000, 0.641639115000000, 0.237260720000000 ] mass: 121.760000 reduced_to: 109born_effective_charge:- # 1 (S) - [ -1.564736400000000, 0.374303220000000, 0.747031920000000 ] - [ -0.028106990000000, -1.370389070000000, -0.001361180000000 ] - [ 0.708846310000000, -0.365514300000000, -2.248951510000000 ]- # 2 (S) - [ -1.564736400000000, -0.374303220000000, -0.747031920000000 ] - [ 0.028106990000000, -1.370389070000000, -0.001361180000000 ] - [ -0.708846310000000, -0.365514300000000, -2.248951510000000 ]- # 3 (S) - [ -1.564736400000000, 0.374303220000000, -0.747031920000000 ] - [ -0.028106990000000, -1.370389070000000, 0.001361180000000 ] - [ -0.708846310000000, 0.365514300000000, -2.248951510000000 ]- # 4 (S) - [ -1.564736400000000, -0.374303220000000, 0.747031920000000 ] - [ 0.028106990000000, -1.370389070000000, 0.001361180000000 ] - [ 0.708846310000000, 0.365514300000000, -2.248951510000000 ]- # 5 (S) - [ -1.809492930000000, 0.733278110000000, -0.016721770000000 ] - [ 0.458374900000000, -1.931967630000000, 0.247880750000000 ] - [ 0.055441610000000, 0.068172210000000, -1.147179580000000 ]- # 6 (S) - [ -1.809492930000000, -0.733278110000000, 0.016721770000000 ] - [ -0.458374900000000, -1.931967630000000, 0.247880750000000 ] - [ -0.055441610000000, 0.068172210000000, -1.147179580000000 ]- # 7 (S) - [ -1.809492930000000, -0.733278110000000, -0.016721770000000 ] - [ -0.458374900000000, -1.931967630000000, -0.247880750000000 ] - [ 0.055441610000000, -0.068172210000000, -1.147179580000000 ]- # 8 (S) - [ -1.809492930000000, 0.733278110000000, 0.016721770000000 ] - [ 0.458374900000000, -1.931967630000000, -0.247880750000000 ] - [ -0.055441610000000, -0.068172210000000, -1.147179580000000 ]- # 9 (S) - [ -1.320864930000000, -0.517193640000000, -0.655185010000000 ] - [ -0.176202070000000, -1.018225690000000, -0.073845660000000 ] - [ -0.931914680000000, -0.416545750000000, -2.227959340000000 ]- # 10 (S) - [ -1.320864930000000, 0.517193640000000, 0.655185010000000 ] - [ 0.176202070000000, -1.018225690000000, -0.073845660000000 ] - [ 0.931914680000000, -0.416545750000000, -2.227959340000000 ]- # 11 (S) - [ -1.320864930000000, 0.517193640000000, -0.655185010000000 ] - [ 0.176202070000000, -1.018225690000000, 0.073845660000000 ] - [ -0.931914680000000, 0.416545750000000, -2.227959340000000 ]- # 12 (S) - [ -1.320864930000000, -0.517193640000000, 0.655185010000000 ] - [ -0.176202070000000, -1.018225690000000, 0.073845660000000 ] - [ 0.931914680000000, 0.416545750000000, -2.227959340000000 ]- # 13 (Cu) - [ 0.655085870000000, 0.010903390000000, 0.075836980000000 ] - [ -0.156338770000000, 0.506920310000000, -0.068650760000000 ] - [ 0.017837210000000, 0.026753640000000, 0.557885220000000 ]- # 14 (Cu) - [ 0.655085870000000, -0.010903390000000, -0.075836980000000 ] - [ 0.156338770000000, 0.506920310000000, -0.068650760000000 ] - [ -0.017837210000000, 0.026753640000000, 0.557885220000000 ]- # 15 (Cu) - [ 0.655085870000000, 0.010903390000000, -0.075836980000000 ] - [ -0.156338770000000, 0.506920310000000, 0.068650760000000 ] - [ -0.017837210000000, -0.026753640000000, 0.557885220000000 ]- # 16 (Cu) - [ 0.655085870000000, -0.010903390000000, 0.075836980000000 ] - [ 0.156338770000000, 0.506920310000000, 0.068650760000000 ] - [ 0.017837210000000, -0.026753640000000, 0.557885220000000 ]- # 17 (Cu) - [ 0.606433910000000, 0.002861250000000, -0.066250360000000 ] - [ -0.100893810000000, 0.598259000000000, -0.190064740000000 ] - [ -0.128443260000000, -0.274014840000000, 0.553492080000000 ]- # 18 (Cu) - [ 0.606433910000000, -0.002861250000000, 0.066250360000000 ] - [ 0.100893810000000, 0.598259000000000, -0.190064740000000 ] - [ 0.128443260000000, -0.274014840000000, 0.553492080000000 ]- # 19 (Cu) - [ 0.606433910000000, -0.002861250000000, -0.066250360000000 ] - [ 0.100893810000000, 0.598259000000000, 0.190064740000000 ] - [ -0.128443260000000, 0.274014840000000, 0.553492080000000 ]- # 20 (Cu) - [ 0.606433910000000, 0.002861250000000, 0.066250360000000 ] - [ -0.100893810000000, 0.598259000000000, 0.190064740000000 ] - [ 0.128443260000000, 0.274014840000000, 0.553492080000000 ]- # 21 (Cu) - [ 0.307076470000000, 0.257894940000000, 0.108231640000000 ] - [ -0.085400760000000, 0.740287220000000, -0.306025200000000 ] - [ 0.243078610000000, -0.343207910000000, 0.390467140000000 ]- # 22 (Cu) - [ 0.307076470000000, -0.257894940000000, -0.108231640000000 ] - [ 0.085400760000000, 0.740287220000000, -0.306025200000000 ] - [ -0.243078610000000, -0.343207910000000, 0.390467140000000 ]- # 23 (Cu) - [ 0.307076470000000, -0.257894940000000, 0.108231640000000 ] - [ 0.085400760000000, 0.740287220000000, 0.306025200000000 ] - [ 0.243078610000000, 0.343207910000000, 0.390467140000000 ]- # 24 (Cu) - [ 0.307076470000000, 0.257894940000000, -0.108231640000000 ] - [ -0.085400760000000, 0.740287220000000, 0.306025200000000 ] - [ -0.243078610000000, 0.343207910000000, 0.390467140000000 ]- # 25 (Sb) - [ 3.126497990000000, -0.676000500000000, 0.250986150000000 ] - [ -0.607747100000000, 2.475115860000000, -0.233231470000000 ] - [ 0.393914670000000, -0.281405690000000, 4.122245980000000 ]- # 26 (Sb) - [ 3.126497990000000, 0.676000500000000, -0.250986150000000 ] - [ 0.607747100000000, 2.475115860000000, -0.233231470000000 ] - [ -0.393914670000000, -0.281405690000000, 4.122245980000000 ]- # 27 (Sb) - [ 3.126497990000000, 0.676000500000000, 0.250986150000000 ] - [ 0.607747100000000, 2.475115860000000, 0.233231470000000 ] - [ 0.393914670000000, 0.281405690000000, 4.122245980000000 ]- # 28 (Sb) - [ 3.126497990000000, -0.676000500000000, -0.250986150000000 ] - [ -0.607747100000000, 2.475115860000000, 0.233231470000000 ] - [ -0.393914670000000, 0.281405690000000, 4.122245980000000 ]dielectric_constant: - [ 12.966154220000000, 0.000000000000000, 0.000000000000000 ] - 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