# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a5202c6-2e8f-498f-8b97-6b3081cc6eac/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 KAs / P2_12_12_1 (19) / materials id 713](https://mdr.nims.go.jp/datasets/611486de-fd7d-4fef-86fe-1171023fcee2) ## 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, 2 ]primitive_cell: lattice: - [ 6.444635450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.663121300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.562297620000001 ] # c points: - symbol: K # 1 coordinates: [ 0.832232430000000, 0.348948580000000, 0.713246920000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.332232430000000, 0.151051420000000, 0.286753080000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.167767570000000, 0.848948580000000, 0.786753080000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.667767570000000, 0.651051420000000, 0.213246920000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.098667240000000, 0.607570300000000, 0.417587760000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.598667240000000, 0.892429700000000, 0.582412240000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.901332760000000, 0.107570300000000, 0.082412240000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.401332760000000, 0.392429700000000, 0.917587760000000 ] mass: 39.098300 - symbol: As # 9 coordinates: [ 0.593162600000000, 0.435547110000000, 0.467402790000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.093162600000000, 0.064452890000000, 0.532597210000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.406837400000000, 0.935547110000000, 0.032597210000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.906837400000000, 0.564452890000000, 0.967402790000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.331096160000000, 0.321772480000000, 0.612590200000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.831096160000000, 0.178227520000000, 0.387409800000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.668903840000000, 0.821772480000000, 0.887409800000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.168903840000000, 0.678227520000000, 0.112590200000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.155167814806344, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150079813195056, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086488000297643 ] # c*unit_cell: lattice: - [ 6.444635450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.663121300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.562297620000001 ] # c points: - symbol: K # 1 coordinates: [ 0.832232430000000, 0.348948580000000, 0.713246920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.332232430000000, 0.151051420000000, 0.286753080000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.167767570000000, 0.848948580000000, 0.786753080000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.667767570000000, 0.651051420000000, 0.213246920000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.098667240000000, 0.607570300000000, 0.417587760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.598667240000000, 0.892429700000000, 0.582412240000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.901332760000000, 0.107570300000000, 0.082412240000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.401332760000000, 0.392429700000000, 0.917587760000000 ] mass: 39.098300 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.593162600000000, 0.435547110000000, 0.467402790000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.093162600000000, 0.064452890000000, 0.532597210000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.406837400000000, 0.935547110000000, 0.032597210000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.906837400000000, 0.564452890000000, 0.967402790000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.331096160000000, 0.321772480000000, 0.612590200000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.831096160000000, 0.178227520000000, 0.387409800000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.668903840000000, 0.821772480000000, 0.887409800000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.168903840000000, 0.678227520000000, 0.112590200000000 ] mass: 74.921600 reduced_to: 16supercell: lattice: - [ 12.889270900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.326242600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.124595240000001 ] # c points: - symbol: K # 1 coordinates: [ 0.416116215000000, 0.174474290000000, 0.356623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.916116215000000, 0.174474290000000, 0.356623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.416116215000000, 0.674474290000000, 0.356623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.916116215000000, 0.674474290000000, 0.356623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.416116215000000, 0.174474290000000, 0.856623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.916116215000000, 0.174474290000000, 0.856623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.416116215000000, 0.674474290000000, 0.856623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.916116215000000, 0.674474290000000, 0.856623460000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.166116215000000, 0.075525710000000, 0.143376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.666116215000000, 0.075525710000000, 0.143376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.166116215000000, 0.575525710000000, 0.143376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.666116215000000, 0.575525710000000, 0.143376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166116215000000, 0.075525710000000, 0.643376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.666116215000000, 0.075525710000000, 0.643376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.166116215000000, 0.575525710000000, 0.643376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.666116215000000, 0.575525710000000, 0.643376540000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.083883785000000, 0.424474290000000, 0.393376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.583883785000000, 0.424474290000000, 0.393376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.083883785000000, 0.924474290000000, 0.393376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.583883785000000, 0.924474290000000, 0.393376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.083883785000000, 0.424474290000000, 0.893376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.583883785000000, 0.424474290000000, 0.893376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.083883785000000, 0.924474290000000, 0.893376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.583883785000000, 0.924474290000000, 0.893376540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.333883785000000, 0.325525710000000, 0.106623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.833883785000000, 0.325525710000000, 0.106623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.333883785000000, 0.825525710000000, 0.106623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.833883785000000, 0.825525710000000, 0.106623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.333883785000000, 0.325525710000000, 0.606623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.833883785000000, 0.325525710000000, 0.606623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.333883785000000, 0.825525710000000, 0.606623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.833883785000000, 0.825525710000000, 0.606623460000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.049333620000000, 0.303785150000000, 0.208793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.549333620000000, 0.303785150000000, 0.208793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.049333620000000, 0.803785150000000, 0.208793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.549333620000000, 0.803785150000000, 0.208793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.049333620000000, 0.303785150000000, 0.708793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.549333620000000, 0.303785150000000, 0.708793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 39 coordinates: [ 0.049333620000000, 0.803785150000000, 0.708793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.549333620000000, 0.803785150000000, 0.708793880000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 41 coordinates: [ 0.299333620000000, 0.446214850000000, 0.291206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.799333620000000, 0.446214850000000, 0.291206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.299333620000000, 0.946214850000000, 0.291206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.799333620000000, 0.946214850000000, 0.291206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.299333620000000, 0.446214850000000, 0.791206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 46 coordinates: [ 0.799333620000000, 0.446214850000000, 0.791206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 47 coordinates: [ 0.299333620000000, 0.946214850000000, 0.791206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 48 coordinates: [ 0.799333620000000, 0.946214850000000, 0.791206120000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 49 coordinates: [ 0.450666380000000, 0.053785150000000, 0.041206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.950666380000000, 0.053785150000000, 0.041206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.450666380000000, 0.553785150000000, 0.041206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.950666380000000, 0.553785150000000, 0.041206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.450666380000000, 0.053785150000000, 0.541206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 54 coordinates: [ 0.950666380000000, 0.053785150000000, 0.541206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 55 coordinates: [ 0.450666380000000, 0.553785150000000, 0.541206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 56 coordinates: [ 0.950666380000000, 0.553785150000000, 0.541206120000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 57 coordinates: [ 0.200666380000000, 0.196214850000000, 0.458793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.700666380000000, 0.196214850000000, 0.458793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.200666380000000, 0.696214850000000, 0.458793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.700666380000000, 0.696214850000000, 0.458793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.200666380000000, 0.196214850000000, 0.958793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.700666380000000, 0.196214850000000, 0.958793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.200666380000000, 0.696214850000000, 0.958793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.700666380000000, 0.696214850000000, 0.958793880000000 ] mass: 39.098300 reduced_to: 57 - symbol: As # 65 coordinates: [ 0.296581300000000, 0.217773555000000, 0.233701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.796581300000000, 0.217773555000000, 0.233701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.296581300000000, 0.717773555000000, 0.233701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.796581300000000, 0.717773555000000, 0.233701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.296581300000000, 0.217773555000000, 0.733701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 70 coordinates: [ 0.796581300000000, 0.217773555000000, 0.733701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 71 coordinates: [ 0.296581300000000, 0.717773555000000, 0.733701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 72 coordinates: [ 0.796581300000000, 0.717773555000000, 0.733701395000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.046581300000000, 0.032226445000000, 0.266298605000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.546581300000000, 0.032226445000000, 0.266298605000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.046581300000000, 0.532226445000000, 0.266298605000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.546581300000000, 0.532226445000000, 0.266298605000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.046581300000000, 0.032226445000000, 0.766298605000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.546581300000000, 0.032226445000000, 0.766298605000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.046581300000000, 0.532226445000000, 0.766298605000000 ] mass: 74.921600 reduced_to: 73 - 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symbol: As # 89 coordinates: [ 0.453418700000000, 0.282226445000000, 0.483701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.953418700000000, 0.282226445000000, 0.483701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.453418700000000, 0.782226445000000, 0.483701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.953418700000000, 0.782226445000000, 0.483701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.453418700000000, 0.282226445000000, 0.983701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 94 coordinates: [ 0.953418700000000, 0.282226445000000, 0.983701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 95 coordinates: [ 0.453418700000000, 0.782226445000000, 0.983701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 96 coordinates: [ 0.953418700000000, 0.782226445000000, 0.983701395000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 97 coordinates: [ 0.165548080000000, 0.160886240000000, 0.306295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.665548080000000, 0.160886240000000, 0.306295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.165548080000000, 0.660886240000000, 0.306295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.665548080000000, 0.660886240000000, 0.306295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.165548080000000, 0.160886240000000, 0.806295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.665548080000000, 0.160886240000000, 0.806295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.165548080000000, 0.660886240000000, 0.806295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 104 coordinates: [ 0.665548080000000, 0.660886240000000, 0.806295100000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 105 coordinates: [ 0.415548080000000, 0.089113760000000, 0.193704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 106 coordinates: [ 0.915548080000000, 0.089113760000000, 0.193704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 107 coordinates: [ 0.415548080000000, 0.589113760000000, 0.193704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 108 coordinates: [ 0.915548080000000, 0.589113760000000, 0.193704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 109 coordinates: [ 0.415548080000000, 0.089113760000000, 0.693704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 110 coordinates: [ 0.915548080000000, 0.089113760000000, 0.693704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 111 coordinates: [ 0.415548080000000, 0.589113760000000, 0.693704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 112 coordinates: [ 0.915548080000000, 0.589113760000000, 0.693704900000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 113 coordinates: [ 0.334451920000000, 0.410886240000000, 0.443704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 114 coordinates: [ 0.834451920000000, 0.410886240000000, 0.443704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 115 coordinates: [ 0.334451920000000, 0.910886240000000, 0.443704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 116 coordinates: [ 0.834451920000000, 0.910886240000000, 0.443704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 117 coordinates: [ 0.334451920000000, 0.410886240000000, 0.943704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 118 coordinates: [ 0.834451920000000, 0.410886240000000, 0.943704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 119 coordinates: [ 0.334451920000000, 0.910886240000000, 0.943704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 120 coordinates: [ 0.834451920000000, 0.910886240000000, 0.943704900000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 121 coordinates: [ 0.084451920000000, 0.339113760000000, 0.056295100000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 122 coordinates: [ 0.584451920000000, 0.339113760000000, 0.056295100000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 123 coordinates: [ 0.084451920000000, 0.839113760000000, 0.056295100000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 124 coordinates: [ 0.584451920000000, 0.839113760000000, 0.056295100000000 ] mass: 74.921600 reduced_to: 121 - 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