# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf6fa751-4d51-4881-bc23-71e26c920cae/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 Al11InO17 / P6_3/mmc (194) / materials id 766248](https://mdr.nims.go.jp/datasets/d53780a3-ff65-43ad-b80c-047a478df58e) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.614026530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.807013260000000, 4.861889590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.874038219999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.167155980000000, 0.832844020000000, 0.105365620000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.167155980000000, 0.832844020000000, 0.394634380000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824817020000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.975104780000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675182980000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524895220000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.665688040000000, 0.832844020000000, 0.394634380000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.665688040000000, 0.832844020000000, 0.105365620000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.167155980000000, 0.334311960000000, 0.105365620000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.167155980000000, 0.334311960000000, 0.394634380000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.832844020000000, 0.665688040000000, 0.605365620000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.832844020000000, 0.665688040000000, 0.894634380000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.334311960000000, 0.167155980000000, 0.605365620000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.324817020000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175182980000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024895220000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.475104780000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.334311960000000, 0.167155980000000, 0.894634380000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.832844020000000, 0.167155980000000, 0.894634380000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.832844020000000, 0.167155980000000, 0.605365620000000 ] mass: 26.981539 - symbol: In # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 114.818000 - symbol: O # 25 coordinates: [ 0.156754630000000, 0.843245370000000, 0.950775610000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.156754630000000, 0.843245370000000, 0.549224390000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.498226580000000, 0.996453160000000, 0.143823980000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.498226580000000, 0.996453160000000, 0.356176020000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.686490740000000, 0.843245370000000, 0.549224390000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859907150000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.054819420000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640092850000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359907150000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140092850000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445180580000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.686490740000000, 0.843245370000000, 0.950775610000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.003546840000000, 0.501773420000000, 0.356176020000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.003546840000000, 0.501773420000000, 0.143823980000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.843245370000000, 0.686490740000000, 0.450775610000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.843245370000000, 0.686490740000000, 0.049224390000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.498226580000000, 0.501773420000000, 0.143823980000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.498226580000000, 0.501773420000000, 0.356176020000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.501773420000000, 0.498226580000000, 0.856176020000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.501773420000000, 0.498226580000000, 0.643823980000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.156754630000000, 0.313509260000000, 0.549224390000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.156754630000000, 0.313509260000000, 0.950775610000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.996453160000000, 0.498226580000000, 0.643823980000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.554819420000000 ] mass: 15.999400 - 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[ 0.000000000000000, 0.205681347033633, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.043717685105800 ] # c*unit_cell: lattice: - [ 5.614026530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.807013260000000, 4.861889590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.874038219999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.167155980000000, 0.832844020000000, 0.105365620000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.167155980000000, 0.832844020000000, 0.394634380000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824817020000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.975104780000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675182980000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524895220000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.665688040000000, 0.832844020000000, 0.394634380000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.665688040000000, 0.832844020000000, 0.105365620000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.167155980000000, 0.334311960000000, 0.105365620000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.167155980000000, 0.334311960000000, 0.394634380000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.832844020000000, 0.665688040000000, 0.605365620000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.832844020000000, 0.665688040000000, 0.894634380000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.334311960000000, 0.167155980000000, 0.605365620000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.324817020000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175182980000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024895220000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.475104780000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.334311960000000, 0.167155980000000, 0.894634380000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.832844020000000, 0.167155980000000, 0.894634380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.832844020000000, 0.167155980000000, 0.605365620000000 ] mass: 26.981539 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.156754630000000, 0.843245370000000, 0.950775610000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.156754630000000, 0.843245370000000, 0.549224390000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.498226580000000, 0.996453160000000, 0.143823980000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.498226580000000, 0.996453160000000, 0.356176020000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.686490740000000, 0.843245370000000, 0.549224390000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859907150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.054819420000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640092850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359907150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140092850000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445180580000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.686490740000000, 0.843245370000000, 0.950775610000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.003546840000000, 0.501773420000000, 0.356176020000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.003546840000000, 0.501773420000000, 0.143823980000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.843245370000000, 0.686490740000000, 0.450775610000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.843245370000000, 0.686490740000000, 0.049224390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.498226580000000, 0.501773420000000, 0.143823980000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.498226580000000, 0.501773420000000, 0.356176020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.501773420000000, 0.498226580000000, 0.856176020000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.501773420000000, 0.498226580000000, 0.643823980000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.156754630000000, 0.313509260000000, 0.549224390000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.156754630000000, 0.313509260000000, 0.950775610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.996453160000000, 0.498226580000000, 0.643823980000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.554819420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945180580000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.313509260000000, 0.156754630000000, 0.049224390000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.313509260000000, 0.156754630000000, 0.450775610000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.996453160000000, 0.498226580000000, 0.856176020000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.501773420000000, 0.003546840000000, 0.856176020000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.501773420000000, 0.003546840000000, 0.643823980000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.843245370000000, 0.156754630000000, 0.450775610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.843245370000000, 0.156754630000000, 0.049224390000000 ] mass: 15.999400 reduced_to: 58supercell: lattice: - [ 5.614026530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.807013260000000, 4.861889590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.874038219999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.167155980000000, 0.832844020000000, 0.105365620000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.167155980000000, 0.832844020000000, 0.394634380000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824817020000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.975104780000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675182980000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524895220000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.665688040000000, 0.832844020000000, 0.394634380000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.665688040000000, 0.832844020000000, 0.105365620000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.167155980000000, 0.334311960000000, 0.105365620000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.167155980000000, 0.334311960000000, 0.394634380000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.832844020000000, 0.665688040000000, 0.605365620000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.832844020000000, 0.665688040000000, 0.894634380000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.334311960000000, 0.167155980000000, 0.605365620000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.324817020000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175182980000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024895220000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.475104780000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.334311960000000, 0.167155980000000, 0.894634380000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.832844020000000, 0.167155980000000, 0.894634380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.832844020000000, 0.167155980000000, 0.605365620000000 ] mass: 26.981539 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.156754630000000, 0.843245370000000, 0.950775610000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.156754630000000, 0.843245370000000, 0.549224390000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.498226580000000, 0.996453160000000, 0.143823980000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.498226580000000, 0.996453160000000, 0.356176020000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.686490740000000, 0.843245370000000, 0.549224390000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859907150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.054819420000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640092850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359907150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140092850000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445180580000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.686490740000000, 0.843245370000000, 0.950775610000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.003546840000000, 0.501773420000000, 0.356176020000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.003546840000000, 0.501773420000000, 0.143823980000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.843245370000000, 0.686490740000000, 0.450775610000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.843245370000000, 0.686490740000000, 0.049224390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.498226580000000, 0.501773420000000, 0.143823980000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.498226580000000, 0.501773420000000, 0.356176020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.501773420000000, 0.498226580000000, 0.856176020000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.501773420000000, 0.498226580000000, 0.643823980000000 ] mass: 15.999400 reduced_to: 45 - 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