# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/813311d8-dcd8-4c1d-9075-eb5cb42e5c6b/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 Dy5C2I9 / P2_1/c (14) / materials id 570607](https://mdr.nims.go.jp/datasets/489225f5-0058-4d70-bf90-948775da81bc) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.523695540000000, 0.000000000000000, -0.035085590000000 ] # a - [ 0.000000000000000, 17.014750159999998, 0.000000000000000 ] # b - [ -7.258987330000000, 0.000000000000000, 11.862211940000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.490740750000000, 0.554827490000000, 0.745532420000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.702657230000000, 0.819404050000000, 0.552433080000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.483924060000000, 0.343049600000000, 0.781458740000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.653067040000000, 0.459277750000000, 0.034884640000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.509259250000000, 0.054827490000000, 0.754467580000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.297342770000000, 0.180595950000000, 0.447566920000000 ] mass: 162.500000 - symbol: Dy # 7 coordinates: [ 0.346932960000000, 0.959277750000000, 0.465115360000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.346932960000000, 0.540722250000000, 0.965115360000000 ] mass: 162.500000 - symbol: Dy # 9 coordinates: [ 0.843963800000000, 0.942221260000000, 0.804036010000000 ] mass: 162.500000 - symbol: Dy # 10 coordinates: [ 0.297342770000000, 0.319404050000000, 0.947566920000000 ] mass: 162.500000 - symbol: Dy # 11 coordinates: [ 0.843963800000000, 0.557778740000000, 0.304036010000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.483924060000000, 0.156950400000000, 0.281458740000000 ] mass: 162.500000 - symbol: Dy # 13 coordinates: [ 0.516075940000000, 0.843049600000000, 0.718541260000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.156036200000000, 0.442221260000000, 0.695963990000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.156036200000000, 0.057778740000000, 0.195963990000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.509259250000000, 0.445172510000000, 0.254467580000000 ] mass: 162.500000 - symbol: Dy # 17 coordinates: [ 0.702657230000000, 0.680595950000000, 0.052433080000000 ] mass: 162.500000 - symbol: Dy # 18 coordinates: [ 0.516075940000000, 0.656950400000000, 0.218541260000000 ] mass: 162.500000 - symbol: Dy # 19 coordinates: [ 0.653067040000000, 0.040722250000000, 0.534884640000000 ] mass: 162.500000 - symbol: Dy # 20 coordinates: [ 0.490740750000000, 0.945172510000000, 0.245532420000000 ] mass: 162.500000 - symbol: C # 21 coordinates: [ 0.569300840000000, 0.530508680000000, 0.164151360000000 ] mass: 12.010700 - symbol: C # 22 coordinates: [ 0.624479690000000, 0.914914170000000, 0.617170190000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.430699160000000, 0.469491320000000, 0.835848640000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.375520310000000, 0.414914170000000, 0.882829810000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.569300840000000, 0.969491320000000, 0.664151360000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.624479690000000, 0.585085830000000, 0.117170190000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.430699160000000, 0.030508680000000, 0.335848640000000 ] mass: 12.010700 - symbol: C # 28 coordinates: [ 0.375520310000000, 0.085085830000000, 0.382829810000000 ] mass: 12.010700 - symbol: I # 29 coordinates: [ 0.406973990000000, 0.565925580000000, 0.348924450000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.005076820000000, 0.816872190000000, 0.752671900000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.181468910000000, 0.940024370000000, 0.038607370000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.403803580000000, 0.190504660000000, 0.858655040000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.399733470000000, 0.698611490000000, 0.830318380000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.403803580000000, 0.309495340000000, 0.358655040000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.193628040000000, 0.316124130000000, 0.555294450000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.807978690000000, 0.564959310000000, 0.945092070000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.806371960000000, 0.683875870000000, 0.444705550000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.596196420000000, 0.809495340000000, 0.141344960000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.181468910000000, 0.559975630000000, 0.538607370000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.399733470000000, 0.801388510000000, 0.330318380000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.789121160000000, 0.175537690000000, 0.467619890000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.600266530000000, 0.198611490000000, 0.669681620000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.789121160000000, 0.324462310000000, 0.967619890000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.818531090000000, 0.059975630000000, 0.961392630000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.973840590000000, 0.064771890000000, 0.737723390000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.593026010000000, 0.065925580000000, 0.151075550000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.026159410000000, 0.935228110000000, 0.262276610000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.210878840000000, 0.824462310000000, 0.532380110000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.973840590000000, 0.435228110000000, 0.237723390000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.193628040000000, 0.183875870000000, 0.055294450000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.210878840000000, 0.675537690000000, 0.032380110000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.596196420000000, 0.690504660000000, 0.641344960000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.806371960000000, 0.816124130000000, 0.944705550000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.593026010000000, 0.434074420000000, 0.651075550000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.005076820000000, 0.683127810000000, 0.252671900000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.818531090000000, 0.440024370000000, 0.461392630000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.192021310000000, 0.435040690000000, 0.054907930000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.192021310000000, 0.064959310000000, 0.554907930000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.994923180000000, 0.316872190000000, 0.747328100000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.807978690000000, 0.935040690000000, 0.445092070000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.406973990000000, 0.934074420000000, 0.848924450000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.994923180000000, 0.183127810000000, 0.247328100000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.026159410000000, 0.564771890000000, 0.762276610000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.600266530000000, 0.301388510000000, 0.169681620000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.095217916393725, 0.000000000000000, 0.058267855285939 ] # a* - [ 0.000000000000000, 0.058772535041443, 0.000000000000000 ] # b* - [ 0.000281631856870, 0.000000000000000, 0.084473651891330 ] # c*unit_cell: lattice: - [ 10.523695540000000, 0.000000000000000, -0.035085590000000 ] # a - [ 0.000000000000000, 17.014750159999998, 0.000000000000000 ] # b - [ -7.258987330000000, 0.000000000000000, 11.862211940000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.490740750000000, 0.554827490000000, 0.745532420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.702657230000000, 0.819404050000000, 0.552433080000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.483924060000000, 0.343049600000000, 0.781458740000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.653067040000000, 0.459277750000000, 0.034884640000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.509259250000000, 0.054827490000000, 0.754467580000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.297342770000000, 0.180595950000000, 0.447566920000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.346932960000000, 0.959277750000000, 0.465115360000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.346932960000000, 0.540722250000000, 0.965115360000000 ] mass: 162.500000 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.843963800000000, 0.942221260000000, 0.804036010000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.297342770000000, 0.319404050000000, 0.947566920000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.843963800000000, 0.557778740000000, 0.304036010000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.483924060000000, 0.156950400000000, 0.281458740000000 ] mass: 162.500000 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.516075940000000, 0.843049600000000, 0.718541260000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.156036200000000, 0.442221260000000, 0.695963990000000 ] mass: 162.500000 reduced_to: 14 - symbol: Dy # 15 coordinates: [ 0.156036200000000, 0.057778740000000, 0.195963990000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.509259250000000, 0.445172510000000, 0.254467580000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 17 coordinates: [ 0.702657230000000, 0.680595950000000, 0.052433080000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.516075940000000, 0.656950400000000, 0.218541260000000 ] mass: 162.500000 reduced_to: 18 - symbol: Dy # 19 coordinates: [ 0.653067040000000, 0.040722250000000, 0.534884640000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.490740750000000, 0.945172510000000, 0.245532420000000 ] mass: 162.500000 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.569300840000000, 0.530508680000000, 0.164151360000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.624479690000000, 0.914914170000000, 0.617170190000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.430699160000000, 0.469491320000000, 0.835848640000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.375520310000000, 0.414914170000000, 0.882829810000000 ] mass: 12.010700 reduced_to: 24 - symbol: C # 25 coordinates: [ 0.569300840000000, 0.969491320000000, 0.664151360000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.624479690000000, 0.585085830000000, 0.117170190000000 ] mass: 12.010700 reduced_to: 26 - symbol: C # 27 coordinates: [ 0.430699160000000, 0.030508680000000, 0.335848640000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.375520310000000, 0.085085830000000, 0.382829810000000 ] mass: 12.010700 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.406973990000000, 0.565925580000000, 0.348924450000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.005076820000000, 0.816872190000000, 0.752671900000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.181468910000000, 0.940024370000000, 0.038607370000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.403803580000000, 0.190504660000000, 0.858655040000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.399733470000000, 0.698611490000000, 0.830318380000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.403803580000000, 0.309495340000000, 0.358655040000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.193628040000000, 0.316124130000000, 0.555294450000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.807978690000000, 0.564959310000000, 0.945092070000000 ] mass: 126.904470 reduced_to: 36 - 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symbol: I # 46 coordinates: [ 0.593026010000000, 0.065925580000000, 0.151075550000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.026159410000000, 0.935228110000000, 0.262276610000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.210878840000000, 0.824462310000000, 0.532380110000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.973840590000000, 0.435228110000000, 0.237723390000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.193628040000000, 0.183875870000000, 0.055294450000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.210878840000000, 0.675537690000000, 0.032380110000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.596196420000000, 0.690504660000000, 0.641344960000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.806371960000000, 0.816124130000000, 0.944705550000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.593026010000000, 0.434074420000000, 0.651075550000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.005076820000000, 0.683127810000000, 0.252671900000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.818531090000000, 0.440024370000000, 0.461392630000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.192021310000000, 0.435040690000000, 0.054907930000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.192021310000000, 0.064959310000000, 0.554907930000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.994923180000000, 0.316872190000000, 0.747328100000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.807978690000000, 0.935040690000000, 0.445092070000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.406973990000000, 0.934074420000000, 0.848924450000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.994923180000000, 0.183127810000000, 0.247328100000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.026159410000000, 0.564771890000000, 0.762276610000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.600266530000000, 0.301388510000000, 0.169681620000000 ] mass: 126.904470 reduced_to: 64supercell: lattice: - [ 21.047391080000001, 0.000000000000000, -0.070171180000000 ] # a - [ 0.000000000000000, 17.014750159999998, 0.000000000000000 ] # b - [ -7.258987330000000, 0.000000000000000, 11.862211940000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.245370375000000, 0.554827490000000, 0.745532420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.745370375000000, 0.554827490000000, 0.745532420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.351328615000000, 0.819404050000000, 0.552433080000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.851328615000000, 0.819404050000000, 0.552433080000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 5 coordinates: [ 0.241962030000000, 0.343049600000000, 0.781458740000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.741962030000000, 0.343049600000000, 0.781458740000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.326533520000000, 0.459277750000000, 0.034884640000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.826533520000000, 0.459277750000000, 0.034884640000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.254629625000000, 0.054827490000000, 0.754467580000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.754629625000000, 0.054827490000000, 0.754467580000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.148671385000000, 0.180595950000000, 0.447566920000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.648671385000000, 0.180595950000000, 0.447566920000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 13 coordinates: [ 0.173466480000000, 0.959277750000000, 0.465115360000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.673466480000000, 0.959277750000000, 0.465115360000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 15 coordinates: [ 0.173466480000000, 0.540722250000000, 0.965115360000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.673466480000000, 0.540722250000000, 0.965115360000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 17 coordinates: [ 0.421981900000000, 0.942221260000000, 0.804036010000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.921981900000000, 0.942221260000000, 0.804036010000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.148671385000000, 0.319404050000000, 0.947566920000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.648671385000000, 0.319404050000000, 0.947566920000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 21 coordinates: [ 0.421981900000000, 0.557778740000000, 0.304036010000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.921981900000000, 0.557778740000000, 0.304036010000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 23 coordinates: [ 0.241962030000000, 0.156950400000000, 0.281458740000000 ] mass: 162.500000 reduced_to: 23 - symbol: Dy # 24 coordinates: [ 0.741962030000000, 0.156950400000000, 0.281458740000000 ] mass: 162.500000 reduced_to: 23 - symbol: Dy # 25 coordinates: [ 0.258037970000000, 0.843049600000000, 0.718541260000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.758037970000000, 0.843049600000000, 0.718541260000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.078018100000000, 0.442221260000000, 0.695963990000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 28 coordinates: [ 0.578018100000000, 0.442221260000000, 0.695963990000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 29 coordinates: [ 0.078018100000000, 0.057778740000000, 0.195963990000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 30 coordinates: [ 0.578018100000000, 0.057778740000000, 0.195963990000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 31 coordinates: [ 0.254629625000000, 0.445172510000000, 0.254467580000000 ] mass: 162.500000 reduced_to: 31 - symbol: Dy # 32 coordinates: [ 0.754629625000000, 0.445172510000000, 0.254467580000000 ] mass: 162.500000 reduced_to: 31 - symbol: Dy # 33 coordinates: [ 0.351328615000000, 0.680595950000000, 0.052433080000000 ] mass: 162.500000 reduced_to: 33 - 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