# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7ebce0c-e90e-4195-b85c-15b4936a3f13/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 SrCa2I6 / Pbcn (60) / materials id 780396](https://mdr.nims.go.jp/datasets/168d7182-d2e7-4c97-ab80-1cbd06134c83) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.135602880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.576424119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.895231220000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.380438470000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.619561530000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.880438470000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.119561530000000, 0.250000000000000 ] mass: 87.620000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.047045550000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.286366710000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.713633290000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.952954450000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.213633290000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.786366710000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.547045550000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.452954450000000, 0.250000000000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.757292900000000, 0.034283390000000, 0.429444710000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.757292900000000, 0.965716610000000, 0.929444710000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.751597150000000, 0.206261540000000, 0.430059510000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.751597150000000, 0.793738460000000, 0.930059510000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.748704010000000, 0.369370850000000, 0.410722770000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.748704010000000, 0.630629150000000, 0.910722770000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.751295990000000, 0.130629150000000, 0.910722770000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.751295990000000, 0.869370850000000, 0.410722770000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.748402850000000, 0.293738460000000, 0.930059510000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.748402850000000, 0.706261540000000, 0.430059510000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.742707100000000, 0.465716610000000, 0.929444710000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.742707100000000, 0.534283390000000, 0.429444710000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.257292900000000, 0.534283390000000, 0.070555290000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.257292900000000, 0.465716610000000, 0.570555290000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.251597150000000, 0.293738460000000, 0.569940490000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.251597150000000, 0.706261540000000, 0.069940490000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.248704010000000, 0.869370850000000, 0.089277230000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.248704010000000, 0.130629150000000, 0.589277230000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.251295990000000, 0.369370850000000, 0.089277230000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.251295990000000, 0.630629150000000, 0.589277230000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.248402850000000, 0.206261540000000, 0.069940490000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.248402850000000, 0.793738460000000, 0.569940490000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.242707100000000, 0.034283390000000, 0.070555290000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.242707100000000, 0.965716610000000, 0.570555290000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.140142328099963, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.037627334493336, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126658735144681 ] # c*unit_cell: lattice: - [ 7.135602880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.576424119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.895231220000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.380438470000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.619561530000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.880438470000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.119561530000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.047045550000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.286366710000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.713633290000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.952954450000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.213633290000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.786366710000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.547045550000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.452954450000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.757292900000000, 0.034283390000000, 0.429444710000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.757292900000000, 0.965716610000000, 0.929444710000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.751597150000000, 0.206261540000000, 0.430059510000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.751597150000000, 0.793738460000000, 0.930059510000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.748704010000000, 0.369370850000000, 0.410722770000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.748704010000000, 0.630629150000000, 0.910722770000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.751295990000000, 0.130629150000000, 0.910722770000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.751295990000000, 0.869370850000000, 0.410722770000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.748402850000000, 0.293738460000000, 0.930059510000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.748402850000000, 0.706261540000000, 0.430059510000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.742707100000000, 0.465716610000000, 0.929444710000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.742707100000000, 0.534283390000000, 0.429444710000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.257292900000000, 0.534283390000000, 0.070555290000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.257292900000000, 0.465716610000000, 0.570555290000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.251597150000000, 0.293738460000000, 0.569940490000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.251597150000000, 0.706261540000000, 0.069940490000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.248704010000000, 0.869370850000000, 0.089277230000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.248704010000000, 0.130629150000000, 0.589277230000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.251295990000000, 0.369370850000000, 0.089277230000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.251295990000000, 0.630629150000000, 0.589277230000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.248402850000000, 0.206261540000000, 0.069940490000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.248402850000000, 0.793738460000000, 0.569940490000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.242707100000000, 0.034283390000000, 0.070555290000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.242707100000000, 0.965716610000000, 0.570555290000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 14.271205760000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.576424119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.790462440000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.380438470000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.380438470000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.380438470000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.380438470000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.619561530000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.619561530000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.619561530000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.619561530000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.880438470000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.880438470000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.880438470000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.880438470000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.119561530000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.119561530000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.119561530000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.119561530000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.047045550000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.047045550000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.047045550000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.047045550000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.286366710000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.286366710000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.286366710000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.286366710000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.713633290000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.713633290000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.713633290000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.713633290000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.000000000000000, 0.952954450000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.500000000000000, 0.952954450000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.952954450000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.500000000000000, 0.952954450000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.250000000000000, 0.213633290000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.750000000000000, 0.213633290000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.250000000000000, 0.213633290000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.750000000000000, 0.213633290000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.250000000000000, 0.786366710000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.750000000000000, 0.786366710000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.250000000000000, 0.786366710000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.750000000000000, 0.786366710000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.250000000000000, 0.547045550000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.750000000000000, 0.547045550000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.250000000000000, 0.547045550000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.750000000000000, 0.547045550000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.250000000000000, 0.452954450000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 46 coordinates: [ 0.750000000000000, 0.452954450000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 47 coordinates: [ 0.250000000000000, 0.452954450000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 48 coordinates: [ 0.750000000000000, 0.452954450000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.378646450000000, 0.034283390000000, 0.214722355000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.878646450000000, 0.034283390000000, 0.214722355000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.378646450000000, 0.034283390000000, 0.714722355000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.878646450000000, 0.034283390000000, 0.714722355000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.378646450000000, 0.965716610000000, 0.464722355000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.878646450000000, 0.965716610000000, 0.464722355000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.378646450000000, 0.965716610000000, 0.964722355000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.878646450000000, 0.965716610000000, 0.964722355000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.375798575000000, 0.206261540000000, 0.215029755000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.875798575000000, 0.206261540000000, 0.215029755000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.375798575000000, 0.206261540000000, 0.715029755000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.875798575000000, 0.206261540000000, 0.715029755000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.375798575000000, 0.793738460000000, 0.465029755000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.875798575000000, 0.793738460000000, 0.465029755000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.375798575000000, 0.793738460000000, 0.965029755000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.875798575000000, 0.793738460000000, 0.965029755000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.374352005000000, 0.369370850000000, 0.205361385000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.874352005000000, 0.369370850000000, 0.205361385000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.374352005000000, 0.369370850000000, 0.705361385000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.874352005000000, 0.369370850000000, 0.705361385000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.374352005000000, 0.630629150000000, 0.455361385000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.874352005000000, 0.630629150000000, 0.455361385000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.374352005000000, 0.630629150000000, 0.955361385000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.874352005000000, 0.630629150000000, 0.955361385000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.375647995000000, 0.130629150000000, 0.455361385000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.875647995000000, 0.130629150000000, 0.455361385000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.375647995000000, 0.130629150000000, 0.955361385000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.875647995000000, 0.130629150000000, 0.955361385000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.375647995000000, 0.869370850000000, 0.205361385000000 ] mass: 126.904470 reduced_to: 77 - 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