# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2ee8dd3-d513-4a99-9f37-27c9f5888a09/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 Na2Si2O5 / Pca2_1 (29) / materials id 554856](https://mdr.nims.go.jp/datasets/ae711276-4159-4cd7-997b-2b40be0370a1) ## 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: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.453844340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.579310720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.383857470000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.010727260000000, 0.062502740000000, 0.477937640000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.754641900000000, 0.086024480000000, 0.752535090000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.254641900000000, 0.913975520000000, 0.752535090000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.245358100000000, 0.913975520000000, 0.252535090000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.510727260000000, 0.937497260000000, 0.477937640000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.489272740000000, 0.062502740000000, 0.977937640000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.989272740000000, 0.937497260000000, 0.977937640000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.745358100000000, 0.086024480000000, 0.252535090000000 ] mass: 22.989769 - symbol: Si # 9 coordinates: [ 0.953713910000000, 0.548752780000000, 0.249278310000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.193032550000000, 0.370246800000000, 0.056719150000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.306967450000000, 0.370246800000000, 0.556719150000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.806967450000000, 0.629753200000000, 0.556719150000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.453713910000000, 0.451247220000000, 0.249278310000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.546286090000000, 0.548752780000000, 0.749278310000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.693032550000000, 0.629753200000000, 0.056719150000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.046286090000000, 0.451247220000000, 0.749278310000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.733682820000000, 0.893200230000000, 0.000902340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.999637830000000, 0.178074200000000, 0.746386360000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.917650060000000, 0.643224760000000, 0.711233340000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000362170000000, 0.821925800000000, 0.246386360000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.417650060000000, 0.356775240000000, 0.711233340000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.885977410000000, 0.455651780000000, 0.422009050000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.233682820000000, 0.106799770000000, 0.000902340000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.670417520000000, 0.469736190000000, 0.618298750000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.082349940000000, 0.356775240000000, 0.211233340000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.329582480000000, 0.530263810000000, 0.118298750000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.829582480000000, 0.469736190000000, 0.118298750000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.766317180000000, 0.893200230000000, 0.500902340000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.266317180000000, 0.106799770000000, 0.500902340000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.385977410000000, 0.544348220000000, 0.422009050000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.500362170000000, 0.178074200000000, 0.246386360000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.170417520000000, 0.530263810000000, 0.618298750000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.499637830000000, 0.821925800000000, 0.746386360000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.114022590000000, 0.544348220000000, 0.922009050000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.582349940000000, 0.643224760000000, 0.211233340000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.614022590000000, 0.455651780000000, 0.922009050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.105777074810606, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179233609702956, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119276836894986 ] # c*unit_cell: lattice: - [ 9.453844340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.579310720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.383857470000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.010727260000000, 0.062502740000000, 0.477937640000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.754641900000000, 0.086024480000000, 0.752535090000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.254641900000000, 0.913975520000000, 0.752535090000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.245358100000000, 0.913975520000000, 0.252535090000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.510727260000000, 0.937497260000000, 0.477937640000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.489272740000000, 0.062502740000000, 0.977937640000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.989272740000000, 0.937497260000000, 0.977937640000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.745358100000000, 0.086024480000000, 0.252535090000000 ] mass: 22.989769 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.953713910000000, 0.548752780000000, 0.249278310000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.193032550000000, 0.370246800000000, 0.056719150000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.306967450000000, 0.370246800000000, 0.556719150000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.806967450000000, 0.629753200000000, 0.556719150000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.453713910000000, 0.451247220000000, 0.249278310000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.546286090000000, 0.548752780000000, 0.749278310000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.693032550000000, 0.629753200000000, 0.056719150000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.046286090000000, 0.451247220000000, 0.749278310000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.733682820000000, 0.893200230000000, 0.000902340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.999637830000000, 0.178074200000000, 0.746386360000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.917650060000000, 0.643224760000000, 0.711233340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000362170000000, 0.821925800000000, 0.246386360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.417650060000000, 0.356775240000000, 0.711233340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.885977410000000, 0.455651780000000, 0.422009050000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.233682820000000, 0.106799770000000, 0.000902340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.670417520000000, 0.469736190000000, 0.618298750000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.082349940000000, 0.356775240000000, 0.211233340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.329582480000000, 0.530263810000000, 0.118298750000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.829582480000000, 0.469736190000000, 0.118298750000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.766317180000000, 0.893200230000000, 0.500902340000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.266317180000000, 0.106799770000000, 0.500902340000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.385977410000000, 0.544348220000000, 0.422009050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.500362170000000, 0.178074200000000, 0.246386360000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.170417520000000, 0.530263810000000, 0.618298750000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.499637830000000, 0.821925800000000, 0.746386360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.114022590000000, 0.544348220000000, 0.922009050000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.582349940000000, 0.643224760000000, 0.211233340000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.614022590000000, 0.455651780000000, 0.922009050000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 9.453844340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.158621439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.767714940000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.010727260000000, 0.031251370000000, 0.238968820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.010727260000000, 0.531251370000000, 0.238968820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.010727260000000, 0.031251370000000, 0.738968820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.010727260000000, 0.531251370000000, 0.738968820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.754641900000000, 0.043012240000000, 0.376267545000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.754641900000000, 0.543012240000000, 0.376267545000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.754641900000000, 0.043012240000000, 0.876267545000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.754641900000000, 0.543012240000000, 0.876267545000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.254641900000000, 0.456987760000000, 0.376267545000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.254641900000000, 0.956987760000000, 0.376267545000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.254641900000000, 0.456987760000000, 0.876267545000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.254641900000000, 0.956987760000000, 0.876267545000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.245358100000000, 0.456987760000000, 0.126267545000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.245358100000000, 0.956987760000000, 0.126267545000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.245358100000000, 0.456987760000000, 0.626267545000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.245358100000000, 0.956987760000000, 0.626267545000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.510727260000000, 0.468748630000000, 0.238968820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.510727260000000, 0.968748630000000, 0.238968820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.510727260000000, 0.468748630000000, 0.738968820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.510727260000000, 0.968748630000000, 0.738968820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.489272740000000, 0.031251370000000, 0.488968820000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.489272740000000, 0.531251370000000, 0.488968820000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.489272740000000, 0.031251370000000, 0.988968820000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.489272740000000, 0.531251370000000, 0.988968820000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.989272740000000, 0.468748630000000, 0.488968820000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.989272740000000, 0.968748630000000, 0.488968820000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.989272740000000, 0.468748630000000, 0.988968820000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.989272740000000, 0.968748630000000, 0.988968820000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.745358100000000, 0.043012240000000, 0.126267545000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.745358100000000, 0.543012240000000, 0.126267545000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.745358100000000, 0.043012240000000, 0.626267545000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.745358100000000, 0.543012240000000, 0.626267545000000 ] mass: 22.989769 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.953713910000000, 0.274376390000000, 0.124639155000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.953713910000000, 0.774376390000000, 0.124639155000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.953713910000000, 0.274376390000000, 0.624639155000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.953713910000000, 0.774376390000000, 0.624639155000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.193032550000000, 0.185123400000000, 0.028359575000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.193032550000000, 0.685123400000000, 0.028359575000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.193032550000000, 0.185123400000000, 0.528359575000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.193032550000000, 0.685123400000000, 0.528359575000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.306967450000000, 0.185123400000000, 0.278359575000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.306967450000000, 0.685123400000000, 0.278359575000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.306967450000000, 0.185123400000000, 0.778359575000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.306967450000000, 0.685123400000000, 0.778359575000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.806967450000000, 0.314876600000000, 0.278359575000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.806967450000000, 0.814876600000000, 0.278359575000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.806967450000000, 0.314876600000000, 0.778359575000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.806967450000000, 0.814876600000000, 0.778359575000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.453713910000000, 0.225623610000000, 0.124639155000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.453713910000000, 0.725623610000000, 0.124639155000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.453713910000000, 0.225623610000000, 0.624639155000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.453713910000000, 0.725623610000000, 0.624639155000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.546286090000000, 0.274376390000000, 0.374639155000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.546286090000000, 0.774376390000000, 0.374639155000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.546286090000000, 0.274376390000000, 0.874639155000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.546286090000000, 0.774376390000000, 0.874639155000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.693032550000000, 0.314876600000000, 0.028359575000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.693032550000000, 0.814876600000000, 0.028359575000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.693032550000000, 0.314876600000000, 0.528359575000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.693032550000000, 0.814876600000000, 0.528359575000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.046286090000000, 0.225623610000000, 0.374639155000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.046286090000000, 0.725623610000000, 0.374639155000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.046286090000000, 0.225623610000000, 0.874639155000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.046286090000000, 0.725623610000000, 0.874639155000000 ] mass: 28.085500 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.733682820000000, 0.446600115000000, 0.000451170000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.733682820000000, 0.946600115000000, 0.000451170000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.733682820000000, 0.446600115000000, 0.500451170000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.733682820000000, 0.946600115000000, 0.500451170000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.999637830000000, 0.089037100000000, 0.373193180000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.999637830000000, 0.589037100000000, 0.373193180000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.999637830000000, 0.089037100000000, 0.873193180000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.999637830000000, 0.589037100000000, 0.873193180000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.917650060000000, 0.321612380000000, 0.355616670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.917650060000000, 0.821612380000000, 0.355616670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.917650060000000, 0.321612380000000, 0.855616670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.917650060000000, 0.821612380000000, 0.855616670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000362170000000, 0.410962900000000, 0.123193180000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.000362170000000, 0.910962900000000, 0.123193180000000 ] mass: 15.999400 reduced_to: 77 - 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