# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59ef65fc-2949-4b1c-a25c-d83e6d981389/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 CaAl2Si(HO2)4 / I4_1/a (88) / materials id 643941](https://mdr.nims.go.jp/datasets/de5d6686-4c9b-4cc5-b6f2-00cb499bccff) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.465220585000000, 2.465220585000000, 11.588021165000001 ] # a - [ 2.465220585000000, -2.465220585000000, 11.588021165000001 ] # b - [ 2.465220585000000, 2.465220585000000, -11.588021165000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Al # 3 coordinates: [ 0.659131130000000, 0.659131130000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.409131130000000, 0.909131130000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.090868870000000, 0.590868870000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.340868870000000, 0.340868870000000, 0.000000000000000 ] mass: 26.981539 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: H # 9 coordinates: [ 0.970525930000000, 0.272296000000000, 0.923464130000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.348831870000000, 0.047061800000000, 0.076535870000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.797061800000000, 0.220525930000000, 0.198229930000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.022296000000000, 0.598831870000000, 0.801770070000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.779474070000000, 0.977704000000000, 0.576535870000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.401168130000000, 0.202938200000000, 0.423464130000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.952938200000000, 0.029474070000000, 0.301770070000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.727704000000000, 0.651168130000000, 0.698229930000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.717098050000000, 0.824972200000000, 0.619567950000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.205404250000000, 0.097530100000000, 0.380432050000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.847530100000000, 0.967098050000000, 0.392125850000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.574972200000000, 0.455404250000000, 0.607874150000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.032901950000000, 0.425027800000000, 0.880432050000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.544595750000000, 0.152469900000000, 0.119567950000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.902469900000000, 0.282901950000000, 0.107874150000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.175027800000000, 0.794595750000000, 0.892125850000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.984894870000000, 0.464919330000000, 0.138922680000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.325996650000000, 0.845972190000000, 0.861077320000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.595972190000000, 0.234894870000000, 0.019975540000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.214919330000000, 0.575996650000000, 0.980024460000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.765105130000000, 0.785080670000000, 0.361077320000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.424003350000000, 0.404027810000000, 0.638922680000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.154027810000000, 0.015105130000000, 0.480024460000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.535080670000000, 0.674003350000000, 0.519975540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.202821606732608, 0.043148005417023 ] # a* - [ 0.202821606732608, 0.000000000000000, 0.043148005417023 ] # b* - [ 0.202821606732608, 0.202821606732608, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.930441170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.930441170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.176042330000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.659131130000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.409131130000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.590868870000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.840868870000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.159131130000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.909131130000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.090868870000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340868870000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: H # 17 coordinates: [ 0.612617100000000, 0.310847030000000, 0.659678900000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.387382900000000, 0.689152970000000, 0.659678900000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.810847030000000, 0.387382900000000, 0.409678900000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.189152970000000, 0.612617100000000, 0.409678900000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.387382900000000, 0.189152970000000, 0.590321100000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.612617100000000, 0.810847030000000, 0.590321100000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.189152970000000, 0.112617100000000, 0.840321100000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.810847030000000, 0.887382900000000, 0.840321100000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.112617100000000, 0.810847030000000, 0.159678900000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 26 coordinates: [ 0.887382900000000, 0.189152970000000, 0.159678900000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 27 coordinates: [ 0.310847030000000, 0.887382900000000, 0.909678900000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 28 coordinates: [ 0.689152970000000, 0.112617100000000, 0.909678900000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 29 coordinates: [ 0.887382900000000, 0.689152970000000, 0.090321100000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 30 coordinates: [ 0.112617100000000, 0.310847030000000, 0.090321100000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 31 coordinates: [ 0.689152970000000, 0.612617100000000, 0.340321100000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 32 coordinates: [ 0.310847030000000, 0.387382900000000, 0.340321100000000 ] mass: 1.007940 reduced_to: 24 - symbol: O # 33 coordinates: [ 0.363721050000000, 0.255846900000000, 0.461251150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.636278950000000, 0.744153100000000, 0.461251150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.255846900000000, 0.136278950000000, 0.711251150000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.744153100000000, 0.863721050000000, 0.711251150000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.636278950000000, 0.244153100000000, 0.788748850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.363721050000000, 0.755846900000000, 0.788748850000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.744153100000000, 0.363721050000000, 0.538748850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.255846900000000, 0.636278950000000, 0.538748850000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.809473570000000, 0.329449110000000, 0.655445760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.190526430000000, 0.670550890000000, 0.655445760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.829449110000000, 0.190526430000000, 0.405445760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.170550890000000, 0.809473570000000, 0.405445760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.190526430000000, 0.170550890000000, 0.594554240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.809473570000000, 0.829449110000000, 0.594554240000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.170550890000000, 0.309473570000000, 0.844554240000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.829449110000000, 0.690526430000000, 0.844554240000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.863721050000000, 0.755846900000000, 0.961251150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.136278950000000, 0.244153100000000, 0.961251150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.755846900000000, 0.636278950000000, 0.211251150000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.244153100000000, 0.363721050000000, 0.211251150000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.136278950000000, 0.744153100000000, 0.288748850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.863721050000000, 0.255846900000000, 0.288748850000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.244153100000000, 0.863721050000000, 0.038748850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.755846900000000, 0.136278950000000, 0.038748850000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.309473570000000, 0.829449110000000, 0.155445760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.690526430000000, 0.170550890000000, 0.155445760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.329449110000000, 0.690526430000000, 0.905445760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.670550890000000, 0.309473570000000, 0.905445760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 61 coordinates: [ 0.690526430000000, 0.670550890000000, 0.094554240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 62 coordinates: [ 0.309473570000000, 0.329449110000000, 0.094554240000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 63 coordinates: [ 0.670550890000000, 0.809473570000000, 0.344554240000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 64 coordinates: [ 0.329449110000000, 0.190526430000000, 0.344554240000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 4.930441170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.930441170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.176042330000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.659131130000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.409131130000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.590868870000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.840868870000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.159131130000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.909131130000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.090868870000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340868870000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: H # 17 coordinates: [ 0.612617100000000, 0.310847030000000, 0.659678900000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.387382900000000, 0.689152970000000, 0.659678900000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.810847030000000, 0.387382900000000, 0.409678900000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.189152970000000, 0.612617100000000, 0.409678900000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.387382900000000, 0.189152970000000, 0.590321100000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.612617100000000, 0.810847030000000, 0.590321100000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.189152970000000, 0.112617100000000, 0.840321100000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.810847030000000, 0.887382900000000, 0.840321100000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.112617100000000, 0.810847030000000, 0.159678900000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 26 coordinates: [ 0.887382900000000, 0.189152970000000, 0.159678900000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 27 coordinates: [ 0.310847030000000, 0.887382900000000, 0.909678900000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 28 coordinates: [ 0.689152970000000, 0.112617100000000, 0.909678900000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 29 coordinates: [ 0.887382900000000, 0.689152970000000, 0.090321100000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 30 coordinates: [ 0.112617100000000, 0.310847030000000, 0.090321100000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 31 coordinates: [ 0.689152970000000, 0.612617100000000, 0.340321100000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 32 coordinates: [ 0.310847030000000, 0.387382900000000, 0.340321100000000 ] mass: 1.007940 reduced_to: 24 - symbol: O # 33 coordinates: [ 0.363721050000000, 0.255846900000000, 0.461251150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.636278950000000, 0.744153100000000, 0.461251150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.255846900000000, 0.136278950000000, 0.711251150000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.744153100000000, 0.863721050000000, 0.711251150000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.636278950000000, 0.244153100000000, 0.788748850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.363721050000000, 0.755846900000000, 0.788748850000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.744153100000000, 0.363721050000000, 0.538748850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.255846900000000, 0.636278950000000, 0.538748850000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.809473570000000, 0.329449110000000, 0.655445760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.190526430000000, 0.670550890000000, 0.655445760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.829449110000000, 0.190526430000000, 0.405445760000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.170550890000000, 0.809473570000000, 0.405445760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.190526430000000, 0.170550890000000, 0.594554240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.809473570000000, 0.829449110000000, 0.594554240000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.170550890000000, 0.309473570000000, 0.844554240000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.829449110000000, 0.690526430000000, 0.844554240000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.863721050000000, 0.755846900000000, 0.961251150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.136278950000000, 0.244153100000000, 0.961251150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.755846900000000, 0.636278950000000, 0.211251150000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.244153100000000, 0.363721050000000, 0.211251150000000 ] mass: 15.999400 reduced_to: 36 - 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