# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d16e8ffb-568f-4a77-8d39-63473b128a88/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 Hg9P5I6 / P2_1/c (14) / materials id 569421](https://mdr.nims.go.jp/datasets/5bd8a846-a4a9-4b0f-accb-ea1146a607bc) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.119913170000000, 0.000000000000000, 0.128350630000000 ] # a - [ 0.000000000000000, 12.411955930000000, 0.000000000000000 ] # b - 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symbol: Hg # 10 coordinates: [ 0.760763900000000, 0.896745370000000, 0.736089870000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.111980150000000, 0.834295150000000, 0.548815920000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.126336440000000, 0.098901360000000, 0.714979710000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.888019850000000, 0.165704850000000, 0.451184080000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.400684000000000, 0.975424640000000, 0.932143930000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.222215140000000, 0.225335220000000, 0.040444760000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.104913300000000, 0.687571650000000, 0.315991620000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.104913300000000, 0.812428350000000, 0.815991620000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.888019850000000, 0.334295150000000, 0.951184080000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.126336440000000, 0.401098640000000, 0.214979710000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.239236100000000, 0.396745370000000, 0.763910130000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.443156300000000, 0.944620650000000, 0.697524120000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.111980150000000, 0.665704850000000, 0.048815920000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.599316000000000, 0.024575360000000, 0.067856070000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.652660370000000, 0.318624160000000, 0.229814000000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.777784860000000, 0.725335220000000, 0.459555240000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.556843700000000, 0.444620650000000, 0.802475880000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.760763900000000, 0.603254630000000, 0.236089870000000 ] mass: 200.590000 - symbol: Hg # 29 coordinates: [ 0.895086700000000, 0.187571650000000, 0.184008380000000 ] mass: 200.590000 - symbol: Hg # 30 coordinates: [ 0.777784860000000, 0.774664780000000, 0.959555240000000 ] mass: 200.590000 - symbol: Hg # 31 coordinates: [ 0.652660370000000, 0.181375840000000, 0.729814000000000 ] mass: 200.590000 - symbol: Hg # 32 coordinates: [ 0.347339630000000, 0.681375840000000, 0.770186000000000 ] mass: 200.590000 - symbol: Hg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 34 coordinates: [ 0.556843700000000, 0.055379350000000, 0.302475880000000 ] mass: 200.590000 - symbol: Hg # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: P # 37 coordinates: [ 0.411234530000000, 0.992544070000000, 0.339051550000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.588765470000000, 0.007455930000000, 0.660948450000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.281545220000000, 0.856060600000000, 0.701396890000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.718454780000000, 0.143939400000000, 0.298603110000000 ] mass: 30.973762 - symbol: P # 41 coordinates: [ 0.965212080000000, 0.693892570000000, 0.463954060000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.718454780000000, 0.356060600000000, 0.798603110000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.411234530000000, 0.507455930000000, 0.839051550000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.965212080000000, 0.806107430000000, 0.963954060000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.928352690000000, 0.715407890000000, 0.326012690000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.227824120000000, 0.936184800000000, 0.788719170000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.588765470000000, 0.492544070000000, 0.160948450000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.928352690000000, 0.784592110000000, 0.826012690000000 ] mass: 30.973762 - symbol: P # 49 coordinates: [ 0.772175880000000, 0.063815200000000, 0.211280830000000 ] mass: 30.973762 - symbol: P # 50 coordinates: [ 0.034787920000000, 0.306107430000000, 0.536045940000000 ] mass: 30.973762 - symbol: P # 51 coordinates: [ 0.281545220000000, 0.643939400000000, 0.201396890000000 ] mass: 30.973762 - symbol: P # 52 coordinates: [ 0.034787920000000, 0.193892570000000, 0.036045940000000 ] mass: 30.973762 - symbol: P # 53 coordinates: [ 0.071647310000000, 0.284592110000000, 0.673987310000000 ] mass: 30.973762 - symbol: P # 54 coordinates: [ 0.227824120000000, 0.563815200000000, 0.288719170000000 ] mass: 30.973762 - symbol: P # 55 coordinates: [ 0.071647310000000, 0.215407890000000, 0.173987310000000 ] mass: 30.973762 - symbol: P # 56 coordinates: [ 0.772175880000000, 0.436184800000000, 0.711280830000000 ] mass: 30.973762 - symbol: I # 57 coordinates: [ 0.387504200000000, 0.190581550000000, 0.724793820000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.705350740000000, 0.487414330000000, 0.408696810000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.612495800000000, 0.809418450000000, 0.275206180000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.345913080000000, 0.248363660000000, 0.452112100000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.294649260000000, 0.987414330000000, 0.091303190000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.612495800000000, 0.690581550000000, 0.775206180000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.387504200000000, 0.309418450000000, 0.224793820000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.912191580000000, 0.973413690000000, 0.564828210000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.654086920000000, 0.748363660000000, 0.047887900000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.947754020000000, 0.113457050000000, 0.804832280000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.310801220000000, 0.712909480000000, 0.975555770000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.912191580000000, 0.526586310000000, 0.064828210000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.310801220000000, 0.787090520000000, 0.475555770000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.052245980000000, 0.613457050000000, 0.695167720000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.052245980000000, 0.886542950000000, 0.195167720000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.345913080000000, 0.251636340000000, 0.952112100000000 ] mass: 126.904470 - symbol: I # 73 coordinates: [ 0.947754020000000, 0.386542950000000, 0.304832280000000 ] mass: 126.904470 - symbol: I # 74 coordinates: [ 0.654086920000000, 0.751636340000000, 0.547887900000000 ] mass: 126.904470 - symbol: I # 75 coordinates: [ 0.087808420000000, 0.026586310000000, 0.435171790000000 ] mass: 126.904470 - symbol: I # 76 coordinates: [ 0.689198780000000, 0.212909480000000, 0.524444230000000 ] mass: 126.904470 - symbol: I # 77 coordinates: [ 0.705350740000000, 0.012585670000000, 0.908696810000000 ] mass: 126.904470 - symbol: I # 78 coordinates: [ 0.087808420000000, 0.473413690000000, 0.935171790000000 ] mass: 126.904470 - symbol: I # 79 coordinates: [ 0.294649260000000, 0.512585670000000, 0.591303190000000 ] mass: 126.904470 - symbol: I # 80 coordinates: [ 0.689198780000000, 0.287090520000000, 0.024444230000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.075797378726186, 0.000000000000000, 0.043201755993215 ] # a* - [ 0.000000000000000, 0.080567479101579, 0.000000000000000 ] # b* - [ -0.000658527092102, 0.000000000000000, 0.067314186681188 ] # c*unit_cell: lattice: - [ 13.119913170000000, 0.000000000000000, 0.128350630000000 ] # a - [ 0.000000000000000, 12.411955930000000, 0.000000000000000 ] # b - [ -8.420264960000001, 0.000000000000000, 14.773334960000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.239236100000000, 0.103254630000000, 0.263910130000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.347339630000000, 0.818624160000000, 0.270186000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.400684000000000, 0.524575360000000, 0.432143930000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.873663560000000, 0.901098640000000, 0.285020290000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.599316000000000, 0.475424640000000, 0.567856070000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.443156300000000, 0.555379350000000, 0.197524120000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.222215140000000, 0.274664780000000, 0.540444760000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.895086700000000, 0.312428350000000, 0.684008380000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.873663560000000, 0.598901360000000, 0.785020290000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.760763900000000, 0.896745370000000, 0.736089870000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.111980150000000, 0.834295150000000, 0.548815920000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.126336440000000, 0.098901360000000, 0.714979710000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.888019850000000, 0.165704850000000, 0.451184080000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.400684000000000, 0.975424640000000, 0.932143930000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.222215140000000, 0.225335220000000, 0.040444760000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.104913300000000, 0.687571650000000, 0.315991620000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.104913300000000, 0.812428350000000, 0.815991620000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.888019850000000, 0.334295150000000, 0.951184080000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.126336440000000, 0.401098640000000, 0.214979710000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.239236100000000, 0.396745370000000, 0.763910130000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.443156300000000, 0.944620650000000, 0.697524120000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.111980150000000, 0.665704850000000, 0.048815920000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.599316000000000, 0.024575360000000, 0.067856070000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.652660370000000, 0.318624160000000, 0.229814000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.777784860000000, 0.725335220000000, 0.459555240000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.556843700000000, 0.444620650000000, 0.802475880000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.760763900000000, 0.603254630000000, 0.236089870000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.895086700000000, 0.187571650000000, 0.184008380000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.777784860000000, 0.774664780000000, 0.959555240000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.652660370000000, 0.181375840000000, 0.729814000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.347339630000000, 0.681375840000000, 0.770186000000000 ] mass: 200.590000 reduced_to: 32 - symbol: Hg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.556843700000000, 0.055379350000000, 0.302475880000000 ] mass: 200.590000 reduced_to: 34 - symbol: Hg # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 35 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.411234530000000, 0.992544070000000, 0.339051550000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.588765470000000, 0.007455930000000, 0.660948450000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.281545220000000, 0.856060600000000, 0.701396890000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.718454780000000, 0.143939400000000, 0.298603110000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.965212080000000, 0.693892570000000, 0.463954060000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.718454780000000, 0.356060600000000, 0.798603110000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.411234530000000, 0.507455930000000, 0.839051550000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.965212080000000, 0.806107430000000, 0.963954060000000 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.928352690000000, 0.715407890000000, 0.326012690000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.227824120000000, 0.936184800000000, 0.788719170000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.588765470000000, 0.492544070000000, 0.160948450000000 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.928352690000000, 0.784592110000000, 0.826012690000000 ] mass: 30.973762 reduced_to: 48 - symbol: P # 49 coordinates: [ 0.772175880000000, 0.063815200000000, 0.211280830000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.034787920000000, 0.306107430000000, 0.536045940000000 ] mass: 30.973762 reduced_to: 50 - symbol: P # 51 coordinates: [ 0.281545220000000, 0.643939400000000, 0.201396890000000 ] mass: 30.973762 reduced_to: 51 - symbol: P # 52 coordinates: [ 0.034787920000000, 0.193892570000000, 0.036045940000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 53 coordinates: [ 0.071647310000000, 0.284592110000000, 0.673987310000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.227824120000000, 0.563815200000000, 0.288719170000000 ] mass: 30.973762 reduced_to: 54 - symbol: P # 55 coordinates: [ 0.071647310000000, 0.215407890000000, 0.173987310000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.772175880000000, 0.436184800000000, 0.711280830000000 ] mass: 30.973762 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.387504200000000, 0.190581550000000, 0.724793820000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.705350740000000, 0.487414330000000, 0.408696810000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.612495800000000, 0.809418450000000, 0.275206180000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.345913080000000, 0.248363660000000, 0.452112100000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.294649260000000, 0.987414330000000, 0.091303190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.612495800000000, 0.690581550000000, 0.775206180000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.387504200000000, 0.309418450000000, 0.224793820000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.912191580000000, 0.973413690000000, 0.564828210000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.654086920000000, 0.748363660000000, 0.047887900000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.947754020000000, 0.113457050000000, 0.804832280000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.310801220000000, 0.712909480000000, 0.975555770000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.912191580000000, 0.526586310000000, 0.064828210000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.310801220000000, 0.787090520000000, 0.475555770000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.052245980000000, 0.613457050000000, 0.695167720000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.052245980000000, 0.886542950000000, 0.195167720000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.345913080000000, 0.251636340000000, 0.952112100000000 ] mass: 126.904470 reduced_to: 72 - symbol: I # 73 coordinates: [ 0.947754020000000, 0.386542950000000, 0.304832280000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.654086920000000, 0.751636340000000, 0.547887900000000 ] mass: 126.904470 reduced_to: 74 - symbol: I # 75 coordinates: [ 0.087808420000000, 0.026586310000000, 0.435171790000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 76 coordinates: [ 0.689198780000000, 0.212909480000000, 0.524444230000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 77 coordinates: [ 0.705350740000000, 0.012585670000000, 0.908696810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.087808420000000, 0.473413690000000, 0.935171790000000 ] mass: 126.904470 reduced_to: 78 - symbol: I # 79 coordinates: [ 0.294649260000000, 0.512585670000000, 0.591303190000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.689198780000000, 0.287090520000000, 0.024444230000000 ] mass: 126.904470 reduced_to: 80supercell: lattice: - [ 13.119913170000000, 0.000000000000000, 0.128350630000000 ] # a - [ 0.000000000000000, 12.411955930000000, 0.000000000000000 ] # b - [ -8.420264960000001, 0.000000000000000, 14.773334960000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.239236100000000, 0.103254630000000, 0.263910130000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.347339630000000, 0.818624160000000, 0.270186000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.400684000000000, 0.524575360000000, 0.432143930000000 ] mass: 200.590000 reduced_to: 3 - 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