# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e617e9ce-cde0-4525-95ee-9b733b91e981/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 Sr2CaI6 / Pbcn (60) / materials id 771645](https://mdr.nims.go.jp/datasets/1bb82cde-34b7-48aa-bdb5-907ae44b683c) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 21.877277429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.935757720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.013569620000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.163076060000000, 0.653470030000000, 0.265821940000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.163076060000000, 0.346529970000000, 0.765821940000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.336923940000000, 0.846529970000000, 0.765821940000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.336923940000000, 0.153470030000000, 0.265821940000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.663076060000000, 0.846529970000000, 0.734178060000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.663076060000000, 0.153470030000000, 0.234178060000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.836923940000000, 0.653470030000000, 0.234178060000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.836923940000000, 0.346529970000000, 0.734178060000000 ] mass: 87.620000 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.863272390000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.136727610000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.636727610000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.363272390000000, 0.750000000000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.079763100000000, 0.101396770000000, 0.568168260000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.079763100000000, 0.898603230000000, 0.068168260000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.080403390000000, 0.611958800000000, 0.597974980000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.080403390000000, 0.388041200000000, 0.097974980000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.248116630000000, 0.601062620000000, 0.940555840000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.248116630000000, 0.398937380000000, 0.440555840000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.251883370000000, 0.898937380000000, 0.440555840000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.251883370000000, 0.101062620000000, 0.940555840000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.419596610000000, 0.888041200000000, 0.097974980000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.419596610000000, 0.111958800000000, 0.597974980000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.420236900000000, 0.601396770000000, 0.568168260000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.420236900000000, 0.398603230000000, 0.068168260000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.579763100000000, 0.601396770000000, 0.931831740000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.579763100000000, 0.398603230000000, 0.431831740000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.580403390000000, 0.888041200000000, 0.402025020000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.580403390000000, 0.111958800000000, 0.902025020000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.748116630000000, 0.898937380000000, 0.059444160000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.748116630000000, 0.101062620000000, 0.559444160000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.751883370000000, 0.601062620000000, 0.559444160000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.751883370000000, 0.398937380000000, 0.059444160000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.919596610000000, 0.611958800000000, 0.902025020000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.919596610000000, 0.388041200000000, 0.402025020000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.920236900000000, 0.898603230000000, 0.431831740000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.920236900000000, 0.101396770000000, 0.931831740000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.045709526845818, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111909927656364, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124788333716379 ] # c*unit_cell: lattice: - [ 21.877277429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.935757720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.013569620000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.163076060000000, 0.653470030000000, 0.265821940000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.163076060000000, 0.346529970000000, 0.765821940000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.336923940000000, 0.846529970000000, 0.765821940000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.336923940000000, 0.153470030000000, 0.265821940000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.663076060000000, 0.846529970000000, 0.734178060000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.663076060000000, 0.153470030000000, 0.234178060000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.836923940000000, 0.653470030000000, 0.234178060000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.836923940000000, 0.346529970000000, 0.734178060000000 ] mass: 87.620000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.863272390000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.136727610000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.636727610000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.363272390000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.079763100000000, 0.101396770000000, 0.568168260000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.079763100000000, 0.898603230000000, 0.068168260000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.080403390000000, 0.611958800000000, 0.597974980000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.080403390000000, 0.388041200000000, 0.097974980000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.248116630000000, 0.601062620000000, 0.940555840000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.248116630000000, 0.398937380000000, 0.440555840000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.251883370000000, 0.898937380000000, 0.440555840000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.251883370000000, 0.101062620000000, 0.940555840000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.419596610000000, 0.888041200000000, 0.097974980000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.419596610000000, 0.111958800000000, 0.597974980000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.420236900000000, 0.601396770000000, 0.568168260000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.420236900000000, 0.398603230000000, 0.068168260000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.579763100000000, 0.601396770000000, 0.931831740000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.579763100000000, 0.398603230000000, 0.431831740000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.580403390000000, 0.888041200000000, 0.402025020000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.580403390000000, 0.111958800000000, 0.902025020000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.748116630000000, 0.898937380000000, 0.059444160000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.748116630000000, 0.101062620000000, 0.559444160000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.751883370000000, 0.601062620000000, 0.559444160000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.751883370000000, 0.398937380000000, 0.059444160000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.919596610000000, 0.611958800000000, 0.902025020000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.919596610000000, 0.388041200000000, 0.402025020000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.920236900000000, 0.898603230000000, 0.431831740000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.920236900000000, 0.101396770000000, 0.931831740000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 21.877277429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.871515440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.027139240000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.163076060000000, 0.326735015000000, 0.132910970000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.163076060000000, 0.826735015000000, 0.132910970000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.163076060000000, 0.326735015000000, 0.632910970000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.163076060000000, 0.826735015000000, 0.632910970000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.163076060000000, 0.173264985000000, 0.382910970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.163076060000000, 0.673264985000000, 0.382910970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.163076060000000, 0.173264985000000, 0.882910970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.163076060000000, 0.673264985000000, 0.882910970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.336923940000000, 0.423264985000000, 0.382910970000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.336923940000000, 0.923264985000000, 0.382910970000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.336923940000000, 0.423264985000000, 0.882910970000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.336923940000000, 0.923264985000000, 0.882910970000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.336923940000000, 0.076735015000000, 0.132910970000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.336923940000000, 0.576735015000000, 0.132910970000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.336923940000000, 0.076735015000000, 0.632910970000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.336923940000000, 0.576735015000000, 0.632910970000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.663076060000000, 0.423264985000000, 0.367089030000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.663076060000000, 0.923264985000000, 0.367089030000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.663076060000000, 0.423264985000000, 0.867089030000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.663076060000000, 0.923264985000000, 0.867089030000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.663076060000000, 0.076735015000000, 0.117089030000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.663076060000000, 0.576735015000000, 0.117089030000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.663076060000000, 0.076735015000000, 0.617089030000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.663076060000000, 0.576735015000000, 0.617089030000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.836923940000000, 0.326735015000000, 0.117089030000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.836923940000000, 0.826735015000000, 0.117089030000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.836923940000000, 0.326735015000000, 0.617089030000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.836923940000000, 0.826735015000000, 0.617089030000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.836923940000000, 0.173264985000000, 0.367089030000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.836923940000000, 0.673264985000000, 0.367089030000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.836923940000000, 0.173264985000000, 0.867089030000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.836923940000000, 0.673264985000000, 0.867089030000000 ] mass: 87.620000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.000000000000000, 0.431636195000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.000000000000000, 0.931636195000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.000000000000000, 0.431636195000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.000000000000000, 0.931636195000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.068363805000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.000000000000000, 0.568363805000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.000000000000000, 0.068363805000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.568363805000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.318363805000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.500000000000000, 0.818363805000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.500000000000000, 0.318363805000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.818363805000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.500000000000000, 0.181636195000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 46 coordinates: [ 0.500000000000000, 0.681636195000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 47 coordinates: [ 0.500000000000000, 0.181636195000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 48 coordinates: [ 0.500000000000000, 0.681636195000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.079763100000000, 0.050698385000000, 0.284084130000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.079763100000000, 0.550698385000000, 0.284084130000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.079763100000000, 0.050698385000000, 0.784084130000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.079763100000000, 0.550698385000000, 0.784084130000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.079763100000000, 0.449301615000000, 0.034084130000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.079763100000000, 0.949301615000000, 0.034084130000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.079763100000000, 0.449301615000000, 0.534084130000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.079763100000000, 0.949301615000000, 0.534084130000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.080403390000000, 0.305979400000000, 0.298987490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.080403390000000, 0.805979400000000, 0.298987490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.080403390000000, 0.305979400000000, 0.798987490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.080403390000000, 0.805979400000000, 0.798987490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.080403390000000, 0.194020600000000, 0.048987490000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.080403390000000, 0.694020600000000, 0.048987490000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.080403390000000, 0.194020600000000, 0.548987490000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.080403390000000, 0.694020600000000, 0.548987490000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.248116630000000, 0.300531310000000, 0.470277920000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.248116630000000, 0.800531310000000, 0.470277920000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.248116630000000, 0.300531310000000, 0.970277920000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.248116630000000, 0.800531310000000, 0.970277920000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.248116630000000, 0.199468690000000, 0.220277920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.248116630000000, 0.699468690000000, 0.220277920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.248116630000000, 0.199468690000000, 0.720277920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.248116630000000, 0.699468690000000, 0.720277920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.251883370000000, 0.449468690000000, 0.220277920000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.251883370000000, 0.949468690000000, 0.220277920000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.251883370000000, 0.449468690000000, 0.720277920000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.251883370000000, 0.949468690000000, 0.720277920000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.251883370000000, 0.050531310000000, 0.470277920000000 ] mass: 126.904470 reduced_to: 77 - 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