# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/022644b2-3562-49be-b5c2-79e20167766d/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 Al2O3 / Cmc2_1 (36) / materials id 754401](https://mdr.nims.go.jp/datasets/5b264960-98b4-4577-9582-d8501db08680) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.859209985000000, -2.764616150000000, 0.000000000000000 ] # a - [ 4.859209985000000, 2.764616150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.941216200000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.992711700000000, 0.671578000000000, 0.931308940000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.328422000000000, 0.007288300000000, 0.931308940000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.671578000000000, 0.992711700000000, 0.431308940000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.007288300000000, 0.328422000000000, 0.431308940000000 ] mass: 26.981539 - symbol: O # 5 coordinates: [ 0.781421560000000, 0.218578440000000, 0.490784740000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.898152210000000, 0.658847470000000, 0.587168690000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.341152530000000, 0.101847790000000, 0.587168690000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.658847470000000, 0.898152210000000, 0.087168690000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.101847790000000, 0.341152530000000, 0.087168690000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.218578440000000, 0.781421560000000, 0.990784740000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.102897384871916, -0.180856933791695, 0.000000000000000 ] # a* - [ 0.102897384871916, 0.180856933791695, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.202379325154807 ] # c*unit_cell: lattice: - [ 9.718419969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.529232300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.941216200000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.832144850000000, 0.839433150000000, 0.931308940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.667855150000000, 0.339433150000000, 0.931308940000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.832144850000000, 0.160566850000000, 0.431308940000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.667855150000000, 0.660566850000000, 0.431308940000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.332144850000000, 0.339433150000000, 0.931308940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.167855150000000, 0.839433150000000, 0.931308940000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.332144850000000, 0.660566850000000, 0.431308940000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.167855150000000, 0.160566850000000, 0.431308940000000 ] mass: 26.981539 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.718578440000000, 0.490784740000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.778499840000000, 0.880347630000000, 0.587168690000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.721500160000000, 0.380347630000000, 0.587168690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.778499840000000, 0.119652370000000, 0.087168690000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.721500160000000, 0.619652370000000, 0.087168690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.281421560000000, 0.990784740000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.218578440000000, 0.490784740000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.278499840000000, 0.380347630000000, 0.587168690000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.221500160000000, 0.880347630000000, 0.587168690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.278499840000000, 0.619652370000000, 0.087168690000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.221500160000000, 0.119652370000000, 0.087168690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.781421560000000, 0.990784740000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 9.718419969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.058464600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.882432400000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.832144850000000, 0.419716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.832144850000000, 0.919716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.832144850000000, 0.419716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.832144850000000, 0.919716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.667855150000000, 0.169716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.667855150000000, 0.669716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.667855150000000, 0.169716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.667855150000000, 0.669716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.832144850000000, 0.080283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.832144850000000, 0.580283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.832144850000000, 0.080283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.832144850000000, 0.580283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.667855150000000, 0.330283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.667855150000000, 0.830283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.667855150000000, 0.330283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.667855150000000, 0.830283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.332144850000000, 0.169716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.332144850000000, 0.669716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.332144850000000, 0.169716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.332144850000000, 0.669716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.167855150000000, 0.419716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.167855150000000, 0.919716575000000, 0.465654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 23 coordinates: [ 0.167855150000000, 0.419716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 24 coordinates: [ 0.167855150000000, 0.919716575000000, 0.965654470000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 25 coordinates: [ 0.332144850000000, 0.330283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.332144850000000, 0.830283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.332144850000000, 0.330283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.332144850000000, 0.830283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.167855150000000, 0.080283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.167855150000000, 0.580283425000000, 0.215654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 31 coordinates: [ 0.167855150000000, 0.080283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 32 coordinates: [ 0.167855150000000, 0.580283425000000, 0.715654470000000 ] mass: 26.981539 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.359289220000000, 0.245392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.859289220000000, 0.245392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.359289220000000, 0.745392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.859289220000000, 0.745392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.778499840000000, 0.440173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.778499840000000, 0.940173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.778499840000000, 0.440173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.778499840000000, 0.940173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.721500160000000, 0.190173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.721500160000000, 0.690173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.721500160000000, 0.190173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.721500160000000, 0.690173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.778499840000000, 0.059826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.778499840000000, 0.559826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.778499840000000, 0.059826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.778499840000000, 0.559826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.721500160000000, 0.309826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.721500160000000, 0.809826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.721500160000000, 0.309826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.721500160000000, 0.809826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.140710780000000, 0.495392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.640710780000000, 0.495392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.500000000000000, 0.140710780000000, 0.995392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.640710780000000, 0.995392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.109289220000000, 0.245392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.609289220000000, 0.245392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.109289220000000, 0.745392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.609289220000000, 0.745392370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.278499840000000, 0.190173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.278499840000000, 0.690173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.278499840000000, 0.190173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.278499840000000, 0.690173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.221500160000000, 0.440173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.221500160000000, 0.940173815000000, 0.293584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.221500160000000, 0.440173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.221500160000000, 0.940173815000000, 0.793584345000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.278499840000000, 0.309826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.278499840000000, 0.809826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.278499840000000, 0.309826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.278499840000000, 0.809826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.221500160000000, 0.059826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.221500160000000, 0.559826185000000, 0.043584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.221500160000000, 0.059826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.221500160000000, 0.559826185000000, 0.543584345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.390710780000000, 0.495392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.890710780000000, 0.495392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.390710780000000, 0.995392370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.890710780000000, 0.995392370000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Al) - [ 2.639293530000000, 0.051403000000000, 0.012837610000000 ] - [ 0.195185160000000, 2.519843470000000, -0.023526150000000 ] - [ -0.048417930000000, -0.044204920000000, 2.621206920000000 ]- # 2 (Al) - [ 2.639293530000000, -0.051403000000000, -0.012837610000000 ] - [ -0.195185160000000, 2.519843470000000, -0.023526150000000 ] - [ 0.048417930000000, -0.044204920000000, 2.621206920000000 ]- # 3 (Al) - [ 2.639293530000000, -0.051403000000000, 0.012837610000000 ] - [ -0.195185160000000, 2.519843470000000, 0.023526150000000 ] - [ -0.048417930000000, 0.044204920000000, 2.621206920000000 ]- # 4 (Al) - [ 2.639293530000000, 0.051403000000000, -0.012837610000000 ] - [ 0.195185160000000, 2.519843470000000, 0.023526150000000 ] - [ 0.048417930000000, 0.044204920000000, 2.621206920000000 ]- # 5 (O) - [ -2.431612100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.243379190000000, 0.014802750000000 ] - [ 0.000000000000000, 0.002279800000000, -1.295398290000000 ]- # 6 (O) - [ -1.423487490000000, -0.379877490000000, -0.219043890000000 ] - [ -0.428487390000000, -1.898153880000000, 0.057239620000000 ] - [ -0.204711940000000, 0.105515100000000, -1.973507770000000 ]- # 7 (O) - [ -1.423487490000000, 0.379877490000000, 0.219043890000000 ] - [ 0.428487390000000, -1.898153880000000, 0.057239620000000 ] - [ 0.204711940000000, 0.105515100000000, -1.973507770000001 ]- # 8 (O) - [ -1.423487490000000, 0.379877490000000, -0.219043890000000 ] - [ 0.428487390000000, -1.898153880000000, -0.057239620000000 ] - [ -0.204711940000000, -0.105515100000000, -1.973507770000001 ]- # 9 (O) - [ -1.423487490000000, -0.379877490000000, 0.219043890000000 ] - [ -0.428487390000000, -1.898153880000000, -0.057239620000000 ] - [ 0.204711940000000, -0.105515100000000, -1.973507770000001 ]- # 10 (O) - [ -2.431612100000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.243379190000000, -0.014802750000000 ] - [ -0.000000000000000, -0.002279800000000, -1.295398290000000 ]dielectric_constant: - [ 2.570804000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.540806150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.627774250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3625621000000000, 0.0241482500000000, -0.0325460300000000 ] - [ -0.0027761400000000, 0.0001616000000000, 0.0014065000000000 ] - [ -0.0038147400000000, -0.0008725900000000, 0.0010513500000000 ] - [ -0.0016257600000000, 0.0000066900000000, 0.0003158200000000 ] - [ 0.0049463200000000, 0.0173962200000000, 0.0052843400000000 ] - [ 0.0049677200000000, -0.0135726500000000, 0.0008429900000000 ] - [ 0.0007891700000000, 0.0007494600000000, -0.0006579900000000 ] - [ 0.0007870500000000, -0.0010134700000000, 0.0001431000000000 ] - [ -0.0050311400000000, 0.0017548300000000, 0.0011546200000000 ] - [ -0.0120253500000000, -0.0046074200000000, 0.0008450100000000 ] - [ -0.0050318900000000, 0.0028577700000000, -0.0012175500000000 ] - [ -0.0120167700000000, 0.0021884500000000, -0.0026528800000000 ] - [ 0.0052322500000000, 0.0052799300000000, 0.0143894300000000 ] - [ 0.0007626300000000, -0.0004042300000000, 0.0014160200000000 ] - [ 0.0052151300000000, 0.0025982700000000, -0.0200582700000000 ] - [ 0.0007668700000000, 0.0000019600000000, -0.0006029900000000 ] - [ 0.0069253200000000, -0.0041914200000000, 0.0000190000000000 ] - [ 0.0069202000000000, 0.0027723500000000, -0.0003290600000000 ] - [ 0.0023955000000000, -0.0008742700000000, 0.0005799900000000 ] - [ 0.0024001500000000, 0.0002401100000000, 0.0006924800000000 ] - [ 0.0360800200000000, 0.0016788800000000, -0.0008576400000000 ] - [ -0.0006445500000000, -0.0006970100000000, 0.0004909200000000 ] - [ -0.0004593800000000, -0.0015794300000000, 0.0013465000000000 ] - [ -0.0003218400000000, -0.0003077900000000, 0.0005338900000000 ] - [ 0.0077466800000000, -0.0018566200000000, -0.0017791400000000 ] - [ 0.0020364700000000, 0.0015669000000000, 0.0002250400000000 ] - [ 0.0077470800000000, -0.0003570000000000, 0.0039800400000000 ] - [ 0.0020333700000000, 0.0013288200000000, 0.0006003500000000 ] - 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