# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a10efbf-0e88-4972-8a97-ae353ec4fce8/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 Na5LaO4 / P4_2/nmc (137) / materials id 780218](https://mdr.nims.go.jp/datasets/a11591b2-a9f7-470c-a212-829ea2697cb9) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.146108050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.146108050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.526012730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.237366070000000, 0.762633930000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.262633930000000, 0.737366070000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.237366070000000, 0.237366070000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.262633930000000, 0.262633930000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.352714620000000, 0.105407650000000, 0.571767400000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.352714620000000, 0.894592350000000, 0.571767400000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.371929950000000, 0.371929950000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.371929950000000, 0.628070050000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.394592350000000, 0.852714620000000, 0.071767400000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.394592350000000, 0.147285380000000, 0.071767400000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.137860420000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.637860420000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.605407650000000, 0.852714620000000, 0.071767400000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.605407650000000, 0.147285380000000, 0.071767400000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.628070050000000, 0.371929950000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.628070050000000, 0.628070050000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.647285380000000, 0.894592350000000, 0.571767400000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.647285380000000, 0.105407650000000, 0.571767400000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.762633930000000, 0.762633930000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.737366070000000, 0.737366070000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.762633930000000, 0.237366070000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.737366070000000, 0.262633930000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.852714620000000, 0.394592350000000, 0.928232600000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.852714620000000, 0.605407650000000, 0.928232600000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.871929950000000, 0.871929950000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.871929950000000, 0.128070050000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.894592350000000, 0.352714620000000, 0.428232600000000 ] mass: 22.989769 - 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symbol: Na # 40 coordinates: [ 0.147285380000000, 0.605407650000000, 0.928232600000000 ] mass: 22.989769 - symbol: La # 41 coordinates: [ 0.268871340000000, 0.500000000000000, 0.455118220000000 ] mass: 138.905470 - symbol: La # 42 coordinates: [ 0.500000000000000, 0.268871340000000, 0.544881780000000 ] mass: 138.905470 - symbol: La # 43 coordinates: [ 0.500000000000000, 0.731128660000000, 0.544881780000000 ] mass: 138.905470 - symbol: La # 44 coordinates: [ 0.731128660000000, 0.500000000000000, 0.455118220000000 ] mass: 138.905470 - symbol: La # 45 coordinates: [ 0.768871340000000, 0.000000000000000, 0.044881780000000 ] mass: 138.905470 - symbol: La # 46 coordinates: [ 0.000000000000000, 0.768871340000000, 0.955118220000000 ] mass: 138.905470 - symbol: La # 47 coordinates: [ 0.000000000000000, 0.231128660000000, 0.955118220000000 ] mass: 138.905470 - symbol: La # 48 coordinates: [ 0.231128660000000, 0.000000000000000, 0.044881780000000 ] mass: 138.905470 - symbol: O # 49 coordinates: [ 0.257438750000000, 0.873427370000000, 0.263243540000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.257438750000000, 0.126572630000000, 0.263243540000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.373427370000000, 0.757438750000000, 0.763243540000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.373427370000000, 0.242561250000000, 0.763243540000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.374062900000000, 0.000000000000000, 0.874034380000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.374047550000000, 0.500000000000000, 0.748847190000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.500000000000000, 0.874062900000000, 0.374034380000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.374047550000000, 0.251152810000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.625952450000000, 0.251152810000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.125937100000000, 0.374034380000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.625952450000000, 0.500000000000000, 0.748847190000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.625937100000000, 0.000000000000000, 0.874034380000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.626572630000000, 0.242561250000000, 0.763243540000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.626572630000000, 0.757438750000000, 0.763243540000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.742561250000000, 0.873427370000000, 0.263243540000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.742561250000000, 0.126572630000000, 0.263243540000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.757438750000000, 0.373427370000000, 0.236756460000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.757438750000000, 0.626572630000000, 0.236756460000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.873427370000000, 0.742561250000000, 0.736756460000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.873427370000000, 0.257438750000000, 0.736756460000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.874062900000000, 0.500000000000000, 0.625965620000000 ] mass: 15.999400 - 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symbol: O # 80 coordinates: [ 0.242561250000000, 0.626572630000000, 0.236756460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.066023561742648, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066023561742648, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180962304804535 ] # c*unit_cell: lattice: - [ 15.146108050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.146108050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.526012730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.237366070000000, 0.762633930000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.262633930000000, 0.737366070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.237366070000000, 0.237366070000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.262633930000000, 0.262633930000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.352714620000000, 0.105407650000000, 0.571767400000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.352714620000000, 0.894592350000000, 0.571767400000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.371929950000000, 0.371929950000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.371929950000000, 0.628070050000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.394592350000000, 0.852714620000000, 0.071767400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.394592350000000, 0.147285380000000, 0.071767400000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.137860420000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.637860420000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.605407650000000, 0.852714620000000, 0.071767400000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.605407650000000, 0.147285380000000, 0.071767400000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.628070050000000, 0.371929950000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.628070050000000, 0.628070050000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.647285380000000, 0.894592350000000, 0.571767400000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.647285380000000, 0.105407650000000, 0.571767400000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.762633930000000, 0.762633930000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.737366070000000, 0.737366070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.762633930000000, 0.237366070000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.737366070000000, 0.262633930000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.852714620000000, 0.394592350000000, 0.928232600000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.852714620000000, 0.605407650000000, 0.928232600000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.871929950000000, 0.871929950000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.871929950000000, 0.128070050000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.894592350000000, 0.352714620000000, 0.428232600000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.894592350000000, 0.647285380000000, 0.428232600000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.862139580000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.362139580000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.105407650000000, 0.352714620000000, 0.428232600000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.105407650000000, 0.647285380000000, 0.428232600000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.128070050000000, 0.871929950000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.128070050000000, 0.128070050000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.147285380000000, 0.394592350000000, 0.928232600000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.147285380000000, 0.605407650000000, 0.928232600000000 ] mass: 22.989769 reduced_to: 40 - symbol: La # 41 coordinates: [ 0.268871340000000, 0.500000000000000, 0.455118220000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 42 coordinates: [ 0.500000000000000, 0.268871340000000, 0.544881780000000 ] mass: 138.905470 reduced_to: 42 - symbol: La # 43 coordinates: [ 0.500000000000000, 0.731128660000000, 0.544881780000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.731128660000000, 0.500000000000000, 0.455118220000000 ] mass: 138.905470 reduced_to: 44 - symbol: La # 45 coordinates: [ 0.768871340000000, 0.000000000000000, 0.044881780000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.000000000000000, 0.768871340000000, 0.955118220000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 47 coordinates: [ 0.000000000000000, 0.231128660000000, 0.955118220000000 ] mass: 138.905470 reduced_to: 47 - symbol: La # 48 coordinates: [ 0.231128660000000, 0.000000000000000, 0.044881780000000 ] mass: 138.905470 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.257438750000000, 0.873427370000000, 0.263243540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.257438750000000, 0.126572630000000, 0.263243540000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.373427370000000, 0.757438750000000, 0.763243540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.373427370000000, 0.242561250000000, 0.763243540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.374062900000000, 0.000000000000000, 0.874034380000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.374047550000000, 0.500000000000000, 0.748847190000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.500000000000000, 0.874062900000000, 0.374034380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.374047550000000, 0.251152810000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.625952450000000, 0.251152810000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.125937100000000, 0.374034380000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.625952450000000, 0.500000000000000, 0.748847190000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.625937100000000, 0.000000000000000, 0.874034380000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.626572630000000, 0.242561250000000, 0.763243540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.626572630000000, 0.757438750000000, 0.763243540000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.742561250000000, 0.873427370000000, 0.263243540000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.742561250000000, 0.126572630000000, 0.263243540000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.757438750000000, 0.373427370000000, 0.236756460000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.757438750000000, 0.626572630000000, 0.236756460000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.873427370000000, 0.742561250000000, 0.736756460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.873427370000000, 0.257438750000000, 0.736756460000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.874062900000000, 0.500000000000000, 0.625965620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.874047550000000, 0.000000000000000, 0.751152810000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.874047550000000, 0.248847190000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.125952450000000, 0.248847190000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.374062900000000, 0.125965620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.000000000000000, 0.625937100000000, 0.125965620000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.125952450000000, 0.000000000000000, 0.751152810000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.125937100000000, 0.500000000000000, 0.625965620000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.126572630000000, 0.742561250000000, 0.736756460000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.126572630000000, 0.257438750000000, 0.736756460000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.242561250000000, 0.373427370000000, 0.236756460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.242561250000000, 0.626572630000000, 0.236756460000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 15.146108050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.146108050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.526012730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.237366070000000, 0.762633930000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.262633930000000, 0.737366070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.237366070000000, 0.237366070000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.262633930000000, 0.262633930000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.352714620000000, 0.105407650000000, 0.571767400000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.352714620000000, 0.894592350000000, 0.571767400000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.371929950000000, 0.371929950000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.371929950000000, 0.628070050000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.394592350000000, 0.852714620000000, 0.071767400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.394592350000000, 0.147285380000000, 0.071767400000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.137860420000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - 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