# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfddef3f-5db5-4bfb-83ec-b860ae9e30d6/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 Rb2SnO2 / P2_12_12_1 (19) / materials id 27931](https://mdr.nims.go.jp/datasets/11a2ae33-cb5e-4f46-8c06-f9788de41185) ## 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: - [ 5.772339810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.498720480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.217531890000000 ] # c points: - symbol: O # 1 coordinates: [ 0.350975430000000, 0.693424080000000, 0.551067660000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.486452840000000, 0.585128160000000, 0.936643610000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.986452840000000, 0.914871840000000, 0.063356390000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.149024570000000, 0.306575920000000, 0.051067660000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.513547160000000, 0.085128160000000, 0.563356390000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.649024570000000, 0.193424080000000, 0.948932340000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.850975430000000, 0.806575920000000, 0.448932340000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.013547160000000, 0.414871840000000, 0.436643610000000 ] mass: 15.999400 - symbol: Rb # 9 coordinates: [ 0.005400390000000, 0.635724570000000, 0.235480330000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.494599610000000, 0.364275430000000, 0.735480330000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.993679940000000, 0.608441560000000, 0.913798550000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.506320060000000, 0.391558440000000, 0.413798550000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.006320060000000, 0.108441560000000, 0.586201450000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.493679940000000, 0.891558440000000, 0.086201450000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.505400390000000, 0.864275430000000, 0.764519670000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.994599610000000, 0.135724570000000, 0.264519670000000 ] mass: 85.467800 - symbol: Sn # 17 coordinates: [ 0.503757180000000, 0.887574960000000, 0.442341310000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.496242820000000, 0.387574960000000, 0.057658690000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.996242820000000, 0.112425040000000, 0.942341310000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.003757180000000, 0.612425040000000, 0.557658690000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.173239974241918, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133356084236920, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089146169567965 ] # c*unit_cell: lattice: - [ 5.772339810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.498720480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.217531890000000 ] # c points: - symbol: O # 1 coordinates: [ 0.350975430000000, 0.693424080000000, 0.551067660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.486452840000000, 0.585128160000000, 0.936643610000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.986452840000000, 0.914871840000000, 0.063356390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.149024570000000, 0.306575920000000, 0.051067660000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.513547160000000, 0.085128160000000, 0.563356390000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.649024570000000, 0.193424080000000, 0.948932340000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.850975430000000, 0.806575920000000, 0.448932340000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.013547160000000, 0.414871840000000, 0.436643610000000 ] mass: 15.999400 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.005400390000000, 0.635724570000000, 0.235480330000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.494599610000000, 0.364275430000000, 0.735480330000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.993679940000000, 0.608441560000000, 0.913798550000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.506320060000000, 0.391558440000000, 0.413798550000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.006320060000000, 0.108441560000000, 0.586201450000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.493679940000000, 0.891558440000000, 0.086201450000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.505400390000000, 0.864275430000000, 0.764519670000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.994599610000000, 0.135724570000000, 0.264519670000000 ] mass: 85.467800 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.503757180000000, 0.887574960000000, 0.442341310000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.496242820000000, 0.387574960000000, 0.057658690000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.996242820000000, 0.112425040000000, 0.942341310000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.003757180000000, 0.612425040000000, 0.557658690000000 ] mass: 118.710000 reduced_to: 20supercell: lattice: - [ 11.544679620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.997440960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.217531890000000 ] # c points: - symbol: O # 1 coordinates: [ 0.175487715000000, 0.346712040000000, 0.551067660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.675487715000000, 0.346712040000000, 0.551067660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.175487715000000, 0.846712040000000, 0.551067660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.675487715000000, 0.846712040000000, 0.551067660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.243226420000000, 0.292564080000000, 0.936643610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.743226420000000, 0.292564080000000, 0.936643610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.243226420000000, 0.792564080000000, 0.936643610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.743226420000000, 0.792564080000000, 0.936643610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.493226420000000, 0.457435920000000, 0.063356390000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.993226420000000, 0.457435920000000, 0.063356390000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.493226420000000, 0.957435920000000, 0.063356390000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.993226420000000, 0.957435920000000, 0.063356390000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.074512285000000, 0.153287960000000, 0.051067660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.574512285000000, 0.153287960000000, 0.051067660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.074512285000000, 0.653287960000000, 0.051067660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.574512285000000, 0.653287960000000, 0.051067660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.256773580000000, 0.042564080000000, 0.563356390000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.756773580000000, 0.042564080000000, 0.563356390000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.256773580000000, 0.542564080000000, 0.563356390000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.756773580000000, 0.542564080000000, 0.563356390000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.324512285000000, 0.096712040000000, 0.948932340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.824512285000000, 0.096712040000000, 0.948932340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.324512285000000, 0.596712040000000, 0.948932340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.824512285000000, 0.596712040000000, 0.948932340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.425487715000000, 0.403287960000000, 0.448932340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.925487715000000, 0.403287960000000, 0.448932340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.425487715000000, 0.903287960000000, 0.448932340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.925487715000000, 0.903287960000000, 0.448932340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.006773580000000, 0.207435920000000, 0.436643610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.506773580000000, 0.207435920000000, 0.436643610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.006773580000000, 0.707435920000000, 0.436643610000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.506773580000000, 0.707435920000000, 0.436643610000000 ] mass: 15.999400 reduced_to: 29 - symbol: Rb # 33 coordinates: [ 0.002700195000000, 0.317862285000000, 0.235480330000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.502700195000000, 0.317862285000000, 0.235480330000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.002700195000000, 0.817862285000000, 0.235480330000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 36 coordinates: [ 0.502700195000000, 0.817862285000000, 0.235480330000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 37 coordinates: [ 0.247299805000000, 0.182137715000000, 0.735480330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.747299805000000, 0.182137715000000, 0.735480330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.247299805000000, 0.682137715000000, 0.735480330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 40 coordinates: [ 0.747299805000000, 0.682137715000000, 0.735480330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 41 coordinates: [ 0.496839970000000, 0.304220780000000, 0.913798550000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.996839970000000, 0.304220780000000, 0.913798550000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 43 coordinates: [ 0.496839970000000, 0.804220780000000, 0.913798550000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 44 coordinates: [ 0.996839970000000, 0.804220780000000, 0.913798550000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 45 coordinates: [ 0.253160030000000, 0.195779220000000, 0.413798550000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 46 coordinates: [ 0.753160030000000, 0.195779220000000, 0.413798550000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 47 coordinates: [ 0.253160030000000, 0.695779220000000, 0.413798550000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 48 coordinates: [ 0.753160030000000, 0.695779220000000, 0.413798550000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 49 coordinates: [ 0.003160030000000, 0.054220780000000, 0.586201450000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.503160030000000, 0.054220780000000, 0.586201450000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.003160030000000, 0.554220780000000, 0.586201450000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.503160030000000, 0.554220780000000, 0.586201450000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.246839970000000, 0.445779220000000, 0.086201450000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.746839970000000, 0.445779220000000, 0.086201450000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.246839970000000, 0.945779220000000, 0.086201450000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.746839970000000, 0.945779220000000, 0.086201450000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.252700195000000, 0.432137715000000, 0.764519670000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.752700195000000, 0.432137715000000, 0.764519670000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.252700195000000, 0.932137715000000, 0.764519670000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.752700195000000, 0.932137715000000, 0.764519670000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.497299805000000, 0.067862285000000, 0.264519670000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.997299805000000, 0.067862285000000, 0.264519670000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.497299805000000, 0.567862285000000, 0.264519670000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.997299805000000, 0.567862285000000, 0.264519670000000 ] mass: 85.467800 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.251878590000000, 0.443787480000000, 0.442341310000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.751878590000000, 0.443787480000000, 0.442341310000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.251878590000000, 0.943787480000000, 0.442341310000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.751878590000000, 0.943787480000000, 0.442341310000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.248121410000000, 0.193787480000000, 0.057658690000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.748121410000000, 0.193787480000000, 0.057658690000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.248121410000000, 0.693787480000000, 0.057658690000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.748121410000000, 0.693787480000000, 0.057658690000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.498121410000000, 0.056212520000000, 0.942341310000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.998121410000000, 0.056212520000000, 0.942341310000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.498121410000000, 0.556212520000000, 0.942341310000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.998121410000000, 0.556212520000000, 0.942341310000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.001878590000000, 0.306212520000000, 0.557658690000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.501878590000000, 0.306212520000000, 0.557658690000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.001878590000000, 0.806212520000000, 0.557658690000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.501878590000000, 0.806212520000000, 0.557658690000000 ] mass: 118.710000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.006431530000000, -1.109572240000000, 0.832238780000000 ] - [ -0.876799480000000, -1.851370740000000, 0.694048990000000 ] - [ 0.240284980000000, 0.347533610000000, -1.557920740000000 ]- # 2 (O) - [ -1.476114810000000, 0.025330340000000, -0.005674770000000 ] - [ 0.085092000000000, -2.380173170000000, 0.928709110000000 ] - [ -0.138705070000000, 0.438706190000000, -2.156510140000000 ]- # 3 (O) - [ -1.476114810000000, -0.025330340000000, 0.005674770000000 ] - [ -0.085092000000000, -2.380173170000000, 0.928709110000000 ] - [ 0.138705070000000, 0.438706190000000, -2.156510140000000 ]- # 4 (O) - [ -3.006431530000000, -1.109572240000000, -0.832238780000000 ] - [ -0.876799480000000, -1.851370740000000, -0.694048990000000 ] - [ -0.240284980000000, -0.347533610000000, -1.557920740000000 ]- # 5 (O) - [ -1.476114810000000, -0.025330340000000, -0.005674770000000 ] - [ -0.085092000000000, -2.380173170000000, -0.928709110000000 ] - [ -0.138705070000000, -0.438706190000000, -2.156510140000000 ]- # 6 (O) - [ -3.006431530000000, 1.109572240000000, 0.832238780000000 ] - [ 0.876799480000000, -1.851370740000000, -0.694048990000000 ] - [ 0.240284980000000, -0.347533610000000, -1.557920740000000 ]- # 7 (O) - [ -3.006431530000000, 1.109572240000000, -0.832238780000000 ] - [ 0.876799480000000, -1.851370740000000, 0.694048990000000 ] - [ -0.240284980000000, 0.347533610000000, -1.557920740000000 ]- # 8 (O) - [ -1.476114810000000, 0.025330340000000, 0.005674770000000 ] - [ 0.085092000000000, -2.380173170000000, -0.928709110000000 ] - [ 0.138705070000000, -0.438706190000000, -2.156510140000000 ]- # 9 (Rb) - [ 1.042671400000000, -0.023411230000000, -0.048130280000000 ] - [ -0.056137330000000, 1.218565040000000, -0.003989110000000 ] - [ -0.101820610000000, 0.009440950000000, 1.605835360000000 ]- # 10 (Rb) - [ 1.042671400000000, -0.023411230000000, 0.048130280000000 ] - [ -0.056137330000000, 1.218565040000000, 0.003989110000000 ] - [ 0.101820610000000, -0.009440950000000, 1.605835360000000 ]- # 11 (Rb) - [ 1.296377440000000, -0.007063240000000, -0.004073530000000 ] - [ -0.049937790000000, 1.402314990000000, -0.004274300000000 ] - [ 0.030246690000000, 0.022736030000000, 0.862531800000000 ]- # 12 (Rb) - [ 1.296377440000000, -0.007063240000000, 0.004073530000000 ] - [ -0.049937790000000, 1.402314990000000, 0.004274300000000 ] - [ -0.030246690000000, -0.022736030000000, 0.862531800000000 ]- # 13 (Rb) - [ 1.296377440000000, 0.007063240000000, -0.004073530000000 ] - [ 0.049937790000000, 1.402314990000000, 0.004274300000000 ] - [ 0.030246690000000, -0.022736030000000, 0.862531800000000 ]- # 14 (Rb) - [ 1.296377440000000, 0.007063240000000, 0.004073530000000 ] - [ 0.049937790000000, 1.402314990000000, -0.004274300000000 ] - [ -0.030246690000000, 0.022736030000000, 0.862531800000000 ]- # 15 (Rb) - [ 1.042671400000000, 0.023411230000000, 0.048130280000000 ] - [ 0.056137330000000, 1.218565040000000, -0.003989110000000 ] - [ 0.101820610000000, 0.009440950000000, 1.605835360000000 ]- # 16 (Rb) - [ 1.042671400000000, 0.023411230000000, -0.048130280000000 ] - 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