# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb50dc0c-dcb5-43c9-b228-21faac9695cf/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 Na5SnP3 / P2_1/c (14) / materials id 18317](https://mdr.nims.go.jp/datasets/db5616ba-2d7e-4432-b642-445f1ae4b2c9) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.271093640000000, 0.000000000000000, 0.006188390000000 ] # a - [ 0.000000000000000, 7.384950700000000, 0.000000000000000 ] # b - [ -8.177184970000001, 0.000000000000000, 13.230191939999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.408568810000000, 0.503843450000000, 0.739993360000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.591431190000000, 0.003843450000000, 0.760006640000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.591431190000000, 0.496156550000000, 0.260006640000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.408568810000000, 0.996156550000000, 0.239993360000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.089468520000000, 0.962110570000000, 0.911832190000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.910531480000000, 0.462110570000000, 0.588167810000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.910531480000000, 0.037889430000000, 0.088167810000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.089468520000000, 0.537889430000000, 0.411832190000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.245975130000000, 0.479565290000000, 0.911563740000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.754024870000000, 0.979565290000000, 0.588436260000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.754024870000000, 0.520434710000000, 0.088436260000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.245975130000000, 0.020434710000000, 0.411563740000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.504353260000000, 0.338737310000000, 0.581721650000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.495646740000000, 0.838737310000000, 0.918278350000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.495646740000000, 0.661262690000000, 0.418278350000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.504353260000000, 0.161262690000000, 0.081721650000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.185111570000000, 0.144466960000000, 0.757609790000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.814888430000000, 0.644466960000000, 0.742390210000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.814888430000000, 0.855533040000000, 0.242390210000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.185111570000000, 0.355533040000000, 0.257609790000000 ] mass: 22.989769 - symbol: P # 21 coordinates: [ 0.165192070000000, 0.296314890000000, 0.070707380000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.834807930000000, 0.796314890000000, 0.429292620000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.834807930000000, 0.703685110000000, 0.929292620000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.165192070000000, 0.203685110000000, 0.570707380000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.561547570000000, 0.233011230000000, 0.917415810000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.438452430000000, 0.733011230000000, 0.582584190000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.438452430000000, 0.766988770000000, 0.082584190000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.561547570000000, 0.266988770000000, 0.417415810000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.861114680000000, 0.255500070000000, 0.762871880000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.138885320000000, 0.755500070000000, 0.737128120000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.138885320000000, 0.744499930000000, 0.237128120000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.861114680000000, 0.244499930000000, 0.262871880000000 ] mass: 30.973762 - symbol: Sn # 33 coordinates: [ 0.838726500000000, 0.353284350000000, 0.910530030000000 ] mass: 118.710000 - symbol: Sn # 34 coordinates: [ 0.161273500000000, 0.853284350000000, 0.589469970000000 ] mass: 118.710000 - symbol: Sn # 35 coordinates: [ 0.161273500000000, 0.646715650000000, 0.089469970000000 ] mass: 118.710000 - symbol: Sn # 36 coordinates: [ 0.838726500000000, 0.146715650000000, 0.410530030000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.120847111690974, 0.000000000000000, 0.074691976493528 ] # a* - [ 0.000000000000000, 0.135410518041779, 0.000000000000000 ] # b* - [ -0.000056525941642, 0.000000000000000, 0.075549756303807 ] # c*unit_cell: lattice: - [ 8.271093640000000, 0.000000000000000, 0.006188390000000 ] # a - [ 0.000000000000000, 7.384950700000000, 0.000000000000000 ] # b - [ -8.177184970000001, 0.000000000000000, 13.230191939999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.408568810000000, 0.503843450000000, 0.739993360000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.591431190000000, 0.003843450000000, 0.760006640000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.591431190000000, 0.496156550000000, 0.260006640000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.408568810000000, 0.996156550000000, 0.239993360000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.089468520000000, 0.962110570000000, 0.911832190000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.910531480000000, 0.462110570000000, 0.588167810000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.910531480000000, 0.037889430000000, 0.088167810000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.089468520000000, 0.537889430000000, 0.411832190000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.245975130000000, 0.479565290000000, 0.911563740000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.754024870000000, 0.979565290000000, 0.588436260000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.754024870000000, 0.520434710000000, 0.088436260000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.245975130000000, 0.020434710000000, 0.411563740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.504353260000000, 0.338737310000000, 0.581721650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.495646740000000, 0.838737310000000, 0.918278350000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.495646740000000, 0.661262690000000, 0.418278350000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.504353260000000, 0.161262690000000, 0.081721650000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.185111570000000, 0.144466960000000, 0.757609790000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.814888430000000, 0.644466960000000, 0.742390210000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.814888430000000, 0.855533040000000, 0.242390210000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.185111570000000, 0.355533040000000, 0.257609790000000 ] mass: 22.989769 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.165192070000000, 0.296314890000000, 0.070707380000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.834807930000000, 0.796314890000000, 0.429292620000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.834807930000000, 0.703685110000000, 0.929292620000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.165192070000000, 0.203685110000000, 0.570707380000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.561547570000000, 0.233011230000000, 0.917415810000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.438452430000000, 0.733011230000000, 0.582584190000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.438452430000000, 0.766988770000000, 0.082584190000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.561547570000000, 0.266988770000000, 0.417415810000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.861114680000000, 0.255500070000000, 0.762871880000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.138885320000000, 0.755500070000000, 0.737128120000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.138885320000000, 0.744499930000000, 0.237128120000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.861114680000000, 0.244499930000000, 0.262871880000000 ] mass: 30.973762 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.838726500000000, 0.353284350000000, 0.910530030000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.161273500000000, 0.853284350000000, 0.589469970000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.161273500000000, 0.646715650000000, 0.089469970000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.838726500000000, 0.146715650000000, 0.410530030000000 ] mass: 118.710000 reduced_to: 36supercell: lattice: - [ 16.542187280000000, 0.000000000000000, 0.012376780000000 ] # a - [ 0.000000000000000, 14.769901400000000, 0.000000000000000 ] # b - [ -8.177184970000001, 0.000000000000000, 13.230191939999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.204284405000000, 0.251921725000000, 0.739993360000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.704284405000000, 0.251921725000000, 0.739993360000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.204284405000000, 0.751921725000000, 0.739993360000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.704284405000000, 0.751921725000000, 0.739993360000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.295715595000000, 0.001921725000000, 0.760006640000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.795715595000000, 0.001921725000000, 0.760006640000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.295715595000000, 0.501921725000000, 0.760006640000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.795715595000000, 0.501921725000000, 0.760006640000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.295715595000000, 0.248078275000000, 0.260006640000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.795715595000000, 0.248078275000000, 0.260006640000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.295715595000000, 0.748078275000000, 0.260006640000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.795715595000000, 0.748078275000000, 0.260006640000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.204284405000000, 0.498078275000000, 0.239993360000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.704284405000000, 0.498078275000000, 0.239993360000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.204284405000000, 0.998078275000000, 0.239993360000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.704284405000000, 0.998078275000000, 0.239993360000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.044734260000000, 0.481055285000000, 0.911832190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.544734260000000, 0.481055285000000, 0.911832190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.044734260000000, 0.981055285000000, 0.911832190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.544734260000000, 0.981055285000000, 0.911832190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.455265740000000, 0.231055285000000, 0.588167810000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.955265740000000, 0.231055285000000, 0.588167810000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.455265740000000, 0.731055285000000, 0.588167810000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.955265740000000, 0.731055285000000, 0.588167810000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.455265740000000, 0.018944715000000, 0.088167810000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.955265740000000, 0.018944715000000, 0.088167810000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.455265740000000, 0.518944715000000, 0.088167810000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.955265740000000, 0.518944715000000, 0.088167810000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.044734260000000, 0.268944715000000, 0.411832190000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.544734260000000, 0.268944715000000, 0.411832190000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.044734260000000, 0.768944715000000, 0.411832190000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.544734260000000, 0.768944715000000, 0.411832190000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.122987565000000, 0.239782645000000, 0.911563740000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.622987565000000, 0.239782645000000, 0.911563740000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.122987565000000, 0.739782645000000, 0.911563740000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.622987565000000, 0.739782645000000, 0.911563740000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.377012435000000, 0.489782645000000, 0.588436260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.877012435000000, 0.489782645000000, 0.588436260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.377012435000000, 0.989782645000000, 0.588436260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.877012435000000, 0.989782645000000, 0.588436260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.377012435000000, 0.260217355000000, 0.088436260000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.877012435000000, 0.260217355000000, 0.088436260000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.377012435000000, 0.760217355000000, 0.088436260000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.877012435000000, 0.760217355000000, 0.088436260000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.122987565000000, 0.010217355000000, 0.411563740000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.622987565000000, 0.010217355000000, 0.411563740000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.122987565000000, 0.510217355000000, 0.411563740000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.622987565000000, 0.510217355000000, 0.411563740000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.252176630000000, 0.169368655000000, 0.581721650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.752176630000000, 0.169368655000000, 0.581721650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.252176630000000, 0.669368655000000, 0.581721650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.752176630000000, 0.669368655000000, 0.581721650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.247823370000000, 0.419368655000000, 0.918278350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.747823370000000, 0.419368655000000, 0.918278350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.247823370000000, 0.919368655000000, 0.918278350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.747823370000000, 0.919368655000000, 0.918278350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.247823370000000, 0.330631345000000, 0.418278350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.747823370000000, 0.330631345000000, 0.418278350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.247823370000000, 0.830631345000000, 0.418278350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.747823370000000, 0.830631345000000, 0.418278350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.252176630000000, 0.080631345000000, 0.081721650000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.752176630000000, 0.080631345000000, 0.081721650000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.252176630000000, 0.580631345000000, 0.081721650000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.752176630000000, 0.580631345000000, 0.081721650000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.092555785000000, 0.072233480000000, 0.757609790000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.592555785000000, 0.072233480000000, 0.757609790000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.092555785000000, 0.572233480000000, 0.757609790000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.592555785000000, 0.572233480000000, 0.757609790000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.407444215000000, 0.322233480000000, 0.742390210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.907444215000000, 0.322233480000000, 0.742390210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.407444215000000, 0.822233480000000, 0.742390210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.907444215000000, 0.822233480000000, 0.742390210000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.407444215000000, 0.427766520000000, 0.242390210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.907444215000000, 0.427766520000000, 0.242390210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.407444215000000, 0.927766520000000, 0.242390210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.907444215000000, 0.927766520000000, 0.242390210000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.092555785000000, 0.177766520000000, 0.257609790000000 ] mass: 22.989769 reduced_to: 77 - 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