# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b098c1e-975b-46ee-974d-5d8052470175/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 Ag5Te2Cl / P2_1/c (14) / materials id 569467](https://mdr.nims.go.jp/datasets/beea3e71-2939-484f-af88-f60fb56c1a00) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 19.075841520000001, 0.000000000000000, 0.161445010000000 ] # a - [ 0.000000000000000, 7.513039350000000, 0.000000000000000 ] # b - [ 0.151265900000000, 0.000000000000000, 19.278695970000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.131717870000000, 0.991319280000000, 0.734703640000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.018417430000000, 0.871869510000000, 0.089822220000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.801478780000000, 0.249370450000000, 0.589847010000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.198521220000000, 0.749370450000000, 0.910152990000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.068936110000000, 0.894959340000000, 0.496752170000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.981582570000000, 0.128130490000000, 0.910177780000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.564737130000000, 0.140745220000000, 0.678444890000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.289334190000000, 0.226634810000000, 0.076673970000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.164779600000000, 0.059058410000000, 0.591228320000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.165915900000000, 0.885530900000000, 0.230026750000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.614429610000000, 0.009525300000000, 0.234482990000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.928094520000000, 0.649016860000000, 0.317789320000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.742852360000000, 0.915231880000000, 0.163528760000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.742852360000000, 0.584768120000000, 0.663528760000000 ] mass: 107.868200 - symbol: Ag # 15 coordinates: [ 0.564737130000000, 0.359254780000000, 0.178444890000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.131717870000000, 0.508680720000000, 0.234703640000000 ] mass: 107.868200 - symbol: Ag # 17 coordinates: [ 0.696848340000000, 0.440220330000000, 0.524524890000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.510056660000000, 0.019420980000000, 0.128519840000000 ] mass: 107.868200 - symbol: Ag # 19 coordinates: [ 0.811470700000000, 0.724519600000000, 0.531494590000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.717611430000000, 0.422062340000000, 0.988999450000000 ] mass: 107.868200 - symbol: Ag # 21 coordinates: [ 0.282388570000000, 0.577937660000000, 0.011000550000000 ] mass: 107.868200 - symbol: Ag # 22 coordinates: [ 0.868282130000000, 0.008680720000000, 0.265296360000000 ] mass: 107.868200 - symbol: Ag # 23 coordinates: [ 0.435262870000000, 0.640745220000000, 0.821555110000000 ] mass: 107.868200 - symbol: Ag # 24 coordinates: [ 0.801478780000000, 0.250629550000000, 0.089847010000000 ] mass: 107.868200 - symbol: Ag # 25 coordinates: [ 0.164779600000000, 0.440941590000000, 0.091228320000000 ] mass: 107.868200 - symbol: Ag # 26 coordinates: [ 0.982030010000000, 0.984973730000000, 0.368734940000000 ] mass: 107.868200 - symbol: Ag # 27 coordinates: [ 0.489943340000000, 0.519420980000000, 0.371480160000000 ] mass: 107.868200 - symbol: Ag # 28 coordinates: [ 0.385570390000000, 0.509525300000000, 0.265517010000000 ] mass: 107.868200 - symbol: Ag # 29 coordinates: [ 0.340273670000000, 0.367759600000000, 0.772706770000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.710665810000000, 0.726634810000000, 0.423326030000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.165915900000000, 0.614469100000000, 0.730026750000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.505761270000000, 0.887134760000000, 0.578934380000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.071905480000000, 0.350983140000000, 0.682210680000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.188529300000000, 0.224519600000000, 0.968505410000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.494238730000000, 0.387134760000000, 0.921065620000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.811470700000000, 0.775480400000000, 0.031494590000000 ] mass: 107.868200 - symbol: Ag # 37 coordinates: [ 0.696848340000000, 0.059779670000000, 0.024524890000000 ] mass: 107.868200 - symbol: Ag # 38 coordinates: [ 0.931063890000000, 0.105040660000000, 0.503247830000000 ] mass: 107.868200 - symbol: Ag # 39 coordinates: [ 0.017969990000000, 0.015026270000000, 0.631265060000000 ] mass: 107.868200 - 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symbol: Ag # 50 coordinates: [ 0.614429610000000, 0.490474700000000, 0.734482990000000 ] mass: 107.868200 - symbol: Ag # 51 coordinates: [ 0.659726330000000, 0.632240400000000, 0.227293230000000 ] mass: 107.868200 - symbol: Ag # 52 coordinates: [ 0.282388570000000, 0.922062340000000, 0.511000550000000 ] mass: 107.868200 - symbol: Ag # 53 coordinates: [ 0.289334190000000, 0.273365190000000, 0.576673970000000 ] mass: 107.868200 - symbol: Ag # 54 coordinates: [ 0.017969990000000, 0.484973730000000, 0.131265060000000 ] mass: 107.868200 - symbol: Ag # 55 coordinates: [ 0.257147640000000, 0.415231880000000, 0.336471240000000 ] mass: 107.868200 - symbol: Ag # 56 coordinates: [ 0.834084100000000, 0.385530900000000, 0.269973250000000 ] mass: 107.868200 - symbol: Ag # 57 coordinates: [ 0.659726330000000, 0.867759600000000, 0.727293230000000 ] mass: 107.868200 - symbol: Ag # 58 coordinates: [ 0.068936110000000, 0.605040660000000, 0.996752170000000 ] mass: 107.868200 - symbol: Ag # 59 coordinates: [ 0.735881410000000, 0.166374960000000, 0.340214170000000 ] mass: 107.868200 - symbol: Ag # 60 coordinates: [ 0.717611430000000, 0.077937660000000, 0.488999450000000 ] mass: 107.868200 - symbol: Ag # 61 coordinates: [ 0.303151660000000, 0.940220330000000, 0.975475110000000 ] mass: 107.868200 - symbol: Ag # 62 coordinates: [ 0.835220400000000, 0.940941590000000, 0.408771680000000 ] mass: 107.868200 - symbol: Ag # 63 coordinates: [ 0.436516440000000, 0.392277740000000, 0.503722750000000 ] mass: 107.868200 - symbol: Ag # 64 coordinates: [ 0.340273670000000, 0.132240400000000, 0.272706770000000 ] mass: 107.868200 - symbol: Ag # 65 coordinates: [ 0.834084100000000, 0.114469100000000, 0.769973250000000 ] mass: 107.868200 - symbol: Ag # 66 coordinates: [ 0.264118590000000, 0.833625040000000, 0.659785830000000 ] mass: 107.868200 - symbol: Ag # 67 coordinates: [ 0.982030010000000, 0.515026270000000, 0.868734940000000 ] mass: 107.868200 - symbol: Ag # 68 coordinates: [ 0.868282130000000, 0.491319280000000, 0.765296360000000 ] mass: 107.868200 - symbol: Ag # 69 coordinates: [ 0.563483560000000, 0.607722260000000, 0.496277250000000 ] mass: 107.868200 - symbol: Ag # 70 coordinates: [ 0.435262870000000, 0.859254780000000, 0.321555110000000 ] mass: 107.868200 - symbol: Ag # 71 coordinates: [ 0.071905480000000, 0.149016860000000, 0.182210680000000 ] mass: 107.868200 - symbol: Ag # 72 coordinates: [ 0.735881410000000, 0.333625040000000, 0.840214170000000 ] mass: 107.868200 - symbol: Ag # 73 coordinates: [ 0.928094520000000, 0.850983140000000, 0.817789320000000 ] mass: 107.868200 - symbol: Ag # 74 coordinates: [ 0.385570390000000, 0.990474700000000, 0.765517010000000 ] mass: 107.868200 - symbol: Ag # 75 coordinates: [ 0.563483560000000, 0.892277740000000, 0.996277250000000 ] mass: 107.868200 - symbol: Ag # 76 coordinates: [ 0.931063890000000, 0.394959340000000, 0.003247830000000 ] mass: 107.868200 - symbol: Ag # 77 coordinates: [ 0.198521220000000, 0.750629550000000, 0.410152990000000 ] mass: 107.868200 - symbol: Ag # 78 coordinates: [ 0.264118590000000, 0.666374960000000, 0.159785830000000 ] mass: 107.868200 - symbol: Ag # 79 coordinates: [ 0.835220400000000, 0.559058410000000, 0.908771680000000 ] mass: 107.868200 - symbol: Ag # 80 coordinates: [ 0.303151660000000, 0.559779670000000, 0.475475110000000 ] mass: 107.868200 - symbol: Te # 81 coordinates: [ 0.568938180000000, 0.270482520000000, 0.038010090000000 ] mass: 127.600000 - symbol: Te # 82 coordinates: [ 0.477383020000000, 0.271806840000000, 0.784142100000000 ] mass: 127.600000 - symbol: Te # 83 coordinates: [ 0.055812070000000, 0.287175010000000, 0.536392580000000 ] mass: 127.600000 - symbol: Te # 84 coordinates: [ 0.969044610000000, 0.234827100000000, 0.775677400000000 ] mass: 127.600000 - symbol: Te # 85 coordinates: [ 0.328785230000000, 0.205019500000000, 0.433732550000000 ] mass: 127.600000 - symbol: Te # 86 coordinates: [ 0.710828160000000, 0.225546010000000, 0.703652510000000 ] mass: 127.600000 - symbol: Te # 87 coordinates: [ 0.030955390000000, 0.734827100000000, 0.724322600000000 ] mass: 127.600000 - symbol: Te # 88 coordinates: [ 0.782769550000000, 0.771287510000000, 0.794940130000000 ] mass: 127.600000 - symbol: Te # 89 coordinates: [ 0.522616980000000, 0.771806840000000, 0.715857900000000 ] mass: 127.600000 - symbol: Te # 90 coordinates: [ 0.217230450000000, 0.271287510000000, 0.705059870000000 ] mass: 127.600000 - symbol: Te # 91 coordinates: [ 0.180976380000000, 0.816464880000000, 0.055282320000000 ] mass: 127.600000 - symbol: Te # 92 coordinates: [ 0.568938180000000, 0.229517480000000, 0.538010090000000 ] mass: 127.600000 - symbol: Te # 93 coordinates: [ 0.217230450000000, 0.228712490000000, 0.205059870000000 ] mass: 127.600000 - symbol: Te # 94 coordinates: [ 0.477383020000000, 0.228193160000000, 0.284142100000000 ] mass: 127.600000 - symbol: Te # 95 coordinates: [ 0.328785230000000, 0.294980500000000, 0.933732550000000 ] mass: 127.600000 - symbol: Te # 96 coordinates: [ 0.710828160000000, 0.274453990000000, 0.203652510000000 ] mass: 127.600000 - symbol: Te # 97 coordinates: [ 0.782769550000000, 0.728712490000000, 0.294940130000000 ] mass: 127.600000 - symbol: Te # 98 coordinates: [ 0.522616980000000, 0.728193160000000, 0.215857900000000 ] mass: 127.600000 - symbol: Te # 99 coordinates: [ 0.180976380000000, 0.683535120000000, 0.555282320000000 ] mass: 127.600000 - symbol: Te # 100 coordinates: [ 0.431061820000000, 0.729517480000000, 0.961989910000000 ] mass: 127.600000 - symbol: Te # 101 coordinates: [ 0.969044610000000, 0.265172900000000, 0.275677400000000 ] mass: 127.600000 - symbol: Te # 102 coordinates: [ 0.671214770000000, 0.794980500000000, 0.566267450000000 ] mass: 127.600000 - symbol: Te # 103 coordinates: [ 0.030955390000000, 0.765172900000000, 0.224322600000000 ] mass: 127.600000 - symbol: Te # 104 coordinates: [ 0.289171840000000, 0.774453990000000, 0.296347490000000 ] mass: 127.600000 - symbol: Te # 105 coordinates: [ 0.944187930000000, 0.787175010000000, 0.963607420000000 ] mass: 127.600000 - symbol: Te # 106 coordinates: [ 0.819023620000000, 0.183535120000000, 0.944717680000000 ] mass: 127.600000 - symbol: Te # 107 coordinates: [ 0.289171840000000, 0.725546010000000, 0.796347490000000 ] mass: 127.600000 - symbol: Te # 108 coordinates: [ 0.671214770000000, 0.705019500000000, 0.066267450000000 ] mass: 127.600000 - symbol: Te # 109 coordinates: [ 0.819023620000000, 0.316464880000000, 0.444717680000000 ] mass: 127.600000 - symbol: Te # 110 coordinates: [ 0.944187930000000, 0.712824990000000, 0.463607420000000 ] mass: 127.600000 - symbol: Te # 111 coordinates: [ 0.055812070000000, 0.212824990000000, 0.036392580000000 ] mass: 127.600000 - symbol: Te # 112 coordinates: [ 0.431061820000000, 0.770482520000000, 0.461989910000000 ] mass: 127.600000 - symbol: Cl # 113 coordinates: [ 0.629147210000000, 0.017674620000000, 0.871691510000000 ] mass: 35.453000 - symbol: Cl # 114 coordinates: [ 0.117557060000000, 0.015280670000000, 0.873179360000000 ] mass: 35.453000 - symbol: Cl # 115 coordinates: [ 0.621850180000000, 0.986292900000000, 0.375287350000000 ] mass: 35.453000 - symbol: Cl # 116 coordinates: [ 0.123023090000000, 0.478293140000000, 0.876779820000000 ] mass: 35.453000 - symbol: Cl # 117 coordinates: [ 0.882442940000000, 0.515280670000000, 0.626820640000000 ] mass: 35.453000 - symbol: Cl # 118 coordinates: [ 0.621850180000000, 0.513707100000000, 0.875287350000000 ] mass: 35.453000 - symbol: Cl # 119 coordinates: [ 0.378149820000000, 0.486292900000000, 0.124712650000000 ] mass: 35.453000 - symbol: Cl # 120 coordinates: [ 0.876976910000000, 0.521706860000000, 0.123220180000000 ] mass: 35.453000 - symbol: Cl # 121 coordinates: [ 0.370852790000000, 0.982325380000000, 0.128308490000000 ] mass: 35.453000 - symbol: Cl # 122 coordinates: [ 0.123023090000000, 0.021706860000000, 0.376779820000000 ] mass: 35.453000 - symbol: Cl # 123 coordinates: [ 0.629147210000000, 0.482325380000000, 0.371691510000000 ] mass: 35.453000 - symbol: Cl # 124 coordinates: [ 0.378149820000000, 0.013707100000000, 0.624712650000000 ] mass: 35.453000 - symbol: Cl # 125 coordinates: [ 0.370852790000000, 0.517674620000000, 0.628308490000000 ] mass: 35.453000 - symbol: Cl # 126 coordinates: [ 0.882442940000000, 0.984719330000000, 0.126820640000000 ] mass: 35.453000 - symbol: Cl # 127 coordinates: [ 0.117557060000000, 0.484719330000000, 0.373179360000000 ] mass: 35.453000 - symbol: Cl # 128 coordinates: [ 0.876976910000000, 0.978293140000000, 0.623220180000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.052425808261188, 0.000000000000000, -0.000411347172143 ] # a* - [ 0.000000000000000, 0.133101924988587, 0.000000000000000 ] # b* - [ -0.000439027886127, 0.000000000000000, 0.051874172999281 ] # c*unit_cell: lattice: - [ 19.075841520000001, 0.000000000000000, 0.161445010000000 ] # a - [ 0.000000000000000, 7.513039350000000, 0.000000000000000 ] # b - [ 0.151265900000000, 0.000000000000000, 19.278695970000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.131717870000000, 0.991319280000000, 0.734703640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.018417430000000, 0.871869510000000, 0.089822220000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.801478780000000, 0.249370450000000, 0.589847010000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.198521220000000, 0.749370450000000, 0.910152990000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.068936110000000, 0.894959340000000, 0.496752170000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.981582570000000, 0.128130490000000, 0.910177780000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.564737130000000, 0.140745220000000, 0.678444890000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.289334190000000, 0.226634810000000, 0.076673970000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.164779600000000, 0.059058410000000, 0.591228320000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.165915900000000, 0.885530900000000, 0.230026750000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.614429610000000, 0.009525300000000, 0.234482990000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.928094520000000, 0.649016860000000, 0.317789320000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.742852360000000, 0.915231880000000, 0.163528760000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.742852360000000, 0.584768120000000, 0.663528760000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.564737130000000, 0.359254780000000, 0.178444890000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.131717870000000, 0.508680720000000, 0.234703640000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.696848340000000, 0.440220330000000, 0.524524890000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.510056660000000, 0.019420980000000, 0.128519840000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.811470700000000, 0.724519600000000, 0.531494590000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.717611430000000, 0.422062340000000, 0.988999450000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.282388570000000, 0.577937660000000, 0.011000550000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.868282130000000, 0.008680720000000, 0.265296360000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.435262870000000, 0.640745220000000, 0.821555110000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.801478780000000, 0.250629550000000, 0.089847010000000 ] mass: 107.868200 reduced_to: 24 - symbol: Ag # 25 coordinates: [ 0.164779600000000, 0.440941590000000, 0.091228320000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.982030010000000, 0.984973730000000, 0.368734940000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 27 coordinates: [ 0.489943340000000, 0.519420980000000, 0.371480160000000 ] mass: 107.868200 reduced_to: 27 - symbol: Ag # 28 coordinates: [ 0.385570390000000, 0.509525300000000, 0.265517010000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.340273670000000, 0.367759600000000, 0.772706770000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.710665810000000, 0.726634810000000, 0.423326030000000 ] mass: 107.868200 reduced_to: 30 - symbol: Ag # 31 coordinates: [ 0.165915900000000, 0.614469100000000, 0.730026750000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.505761270000000, 0.887134760000000, 0.578934380000000 ] mass: 107.868200 reduced_to: 32 - symbol: Ag # 33 coordinates: [ 0.071905480000000, 0.350983140000000, 0.682210680000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.188529300000000, 0.224519600000000, 0.968505410000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 35 coordinates: [ 0.494238730000000, 0.387134760000000, 0.921065620000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.811470700000000, 0.775480400000000, 0.031494590000000 ] mass: 107.868200 reduced_to: 36 - symbol: Ag # 37 coordinates: [ 0.696848340000000, 0.059779670000000, 0.024524890000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.931063890000000, 0.105040660000000, 0.503247830000000 ] mass: 107.868200 reduced_to: 38 - symbol: Ag # 39 coordinates: [ 0.017969990000000, 0.015026270000000, 0.631265060000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.018417430000000, 0.628130490000000, 0.589822220000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 41 coordinates: [ 0.489943340000000, 0.980579020000000, 0.871480160000000 ] mass: 107.868200 reduced_to: 41 - 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