# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1d7a992-a304-4e35-85c9-6b194b18ff23/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 / Pna2_1 (33) / materials id 554383](https://mdr.nims.go.jp/datasets/8bbd115e-b895-49ef-876d-fb789484ea1d) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.157482580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.996034330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.840474610000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.436230790000000, 0.274521730000000, 0.572458380000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.687690300000000, 0.190450930000000, 0.097493510000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.063769210000000, 0.774521730000000, 0.072458380000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.187690300000000, 0.309549070000000, 0.097493510000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.563769210000000, 0.725478270000000, 0.072458380000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.936230790000000, 0.225478270000000, 0.572458380000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.812309700000000, 0.690450930000000, 0.597493510000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.312309700000000, 0.809549070000000, 0.597493510000000 ] mass: 22.989769 - symbol: Si # 9 coordinates: [ 0.947539630000000, 0.932161710000000, 0.525161620000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.552460370000000, 0.432161710000000, 0.025161620000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.447539630000000, 0.567838290000000, 0.525161620000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.108345490000000, 0.474049590000000, 0.639305000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.391654510000000, 0.974049590000000, 0.139305000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.891654510000000, 0.525950410000000, 0.139305000000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.052460370000000, 0.067838290000000, 0.025161620000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.608345490000000, 0.025950410000000, 0.639305000000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.971695330000000, 0.961660270000000, 0.193379100000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.056961690000000, 0.485826690000000, 0.969275340000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.664897710000000, 0.151000500000000, 0.578003410000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.835102290000000, 0.651000500000000, 0.078003410000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.335102290000000, 0.848999500000000, 0.078003410000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.028265800000000, 0.814158580000000, 0.589602370000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.251368070000000, 0.070639100000000, 0.083921280000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.528304670000000, 0.461660270000000, 0.693379100000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.443038310000000, 0.985826690000000, 0.469275340000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.471734200000000, 0.314158580000000, 0.089602370000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.748631930000000, 0.929360900000000, 0.583921280000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.556961690000000, 0.014173310000000, 0.969275340000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.028304670000000, 0.038339730000000, 0.693379100000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.751368070000000, 0.429360900000000, 0.083921280000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.943038310000000, 0.514173310000000, 0.469275340000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.528265800000000, 0.685841420000000, 0.589602370000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.248631930000000, 0.570639100000000, 0.583921280000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.971734200000000, 0.185841420000000, 0.089602370000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.164897710000000, 0.348999500000000, 0.578003410000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.471695330000000, 0.538339730000000, 0.193379100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.122586838548909, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.083360881812348, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206591311920961 ] # c*unit_cell: lattice: - [ 8.157482580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.996034330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.840474610000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.436230790000000, 0.274521730000000, 0.572458380000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.687690300000000, 0.190450930000000, 0.097493510000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.063769210000000, 0.774521730000000, 0.072458380000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.187690300000000, 0.309549070000000, 0.097493510000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.563769210000000, 0.725478270000000, 0.072458380000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.936230790000000, 0.225478270000000, 0.572458380000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.812309700000000, 0.690450930000000, 0.597493510000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.312309700000000, 0.809549070000000, 0.597493510000000 ] mass: 22.989769 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.947539630000000, 0.932161710000000, 0.525161620000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.552460370000000, 0.432161710000000, 0.025161620000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.447539630000000, 0.567838290000000, 0.525161620000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.108345490000000, 0.474049590000000, 0.639305000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.391654510000000, 0.974049590000000, 0.139305000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.891654510000000, 0.525950410000000, 0.139305000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.052460370000000, 0.067838290000000, 0.025161620000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.608345490000000, 0.025950410000000, 0.639305000000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.971695330000000, 0.961660270000000, 0.193379100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.056961690000000, 0.485826690000000, 0.969275340000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.664897710000000, 0.151000500000000, 0.578003410000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.835102290000000, 0.651000500000000, 0.078003410000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.335102290000000, 0.848999500000000, 0.078003410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.028265800000000, 0.814158580000000, 0.589602370000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.251368070000000, 0.070639100000000, 0.083921280000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.528304670000000, 0.461660270000000, 0.693379100000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.443038310000000, 0.985826690000000, 0.469275340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.471734200000000, 0.314158580000000, 0.089602370000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.748631930000000, 0.929360900000000, 0.583921280000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.556961690000000, 0.014173310000000, 0.969275340000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.028304670000000, 0.038339730000000, 0.693379100000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.751368070000000, 0.429360900000000, 0.083921280000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.943038310000000, 0.514173310000000, 0.469275340000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.528265800000000, 0.685841420000000, 0.589602370000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.248631930000000, 0.570639100000000, 0.583921280000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.971734200000000, 0.185841420000000, 0.089602370000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.164897710000000, 0.348999500000000, 0.578003410000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.471695330000000, 0.538339730000000, 0.193379100000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 16.314965160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.996034330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.680949220000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.218115395000000, 0.274521730000000, 0.286229190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.718115395000000, 0.274521730000000, 0.286229190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.218115395000000, 0.274521730000000, 0.786229190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.718115395000000, 0.274521730000000, 0.786229190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.343845150000000, 0.190450930000000, 0.048746755000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.843845150000000, 0.190450930000000, 0.048746755000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.343845150000000, 0.190450930000000, 0.548746755000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.843845150000000, 0.190450930000000, 0.548746755000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.031884605000000, 0.774521730000000, 0.036229190000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.531884605000000, 0.774521730000000, 0.036229190000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.031884605000000, 0.774521730000000, 0.536229190000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.531884605000000, 0.774521730000000, 0.536229190000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.093845150000000, 0.309549070000000, 0.048746755000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.593845150000000, 0.309549070000000, 0.048746755000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.093845150000000, 0.309549070000000, 0.548746755000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.593845150000000, 0.309549070000000, 0.548746755000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.281884605000000, 0.725478270000000, 0.036229190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.781884605000000, 0.725478270000000, 0.036229190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.281884605000000, 0.725478270000000, 0.536229190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.781884605000000, 0.725478270000000, 0.536229190000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.468115395000000, 0.225478270000000, 0.286229190000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.968115395000000, 0.225478270000000, 0.286229190000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.468115395000000, 0.225478270000000, 0.786229190000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.968115395000000, 0.225478270000000, 0.786229190000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.406154850000000, 0.690450930000000, 0.298746755000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.906154850000000, 0.690450930000000, 0.298746755000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.406154850000000, 0.690450930000000, 0.798746755000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.906154850000000, 0.690450930000000, 0.798746755000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.156154850000000, 0.809549070000000, 0.298746755000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.656154850000000, 0.809549070000000, 0.298746755000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.156154850000000, 0.809549070000000, 0.798746755000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.656154850000000, 0.809549070000000, 0.798746755000000 ] mass: 22.989769 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.473769815000000, 0.932161710000000, 0.262580810000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.973769815000000, 0.932161710000000, 0.262580810000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.473769815000000, 0.932161710000000, 0.762580810000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.973769815000000, 0.932161710000000, 0.762580810000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.276230185000000, 0.432161710000000, 0.012580810000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.776230185000000, 0.432161710000000, 0.012580810000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.276230185000000, 0.432161710000000, 0.512580810000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.776230185000000, 0.432161710000000, 0.512580810000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.223769815000000, 0.567838290000000, 0.262580810000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.723769815000000, 0.567838290000000, 0.262580810000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.223769815000000, 0.567838290000000, 0.762580810000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.723769815000000, 0.567838290000000, 0.762580810000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.054172745000000, 0.474049590000000, 0.319652500000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.554172745000000, 0.474049590000000, 0.319652500000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.054172745000000, 0.474049590000000, 0.819652500000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.554172745000000, 0.474049590000000, 0.819652500000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.195827255000000, 0.974049590000000, 0.069652500000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.695827255000000, 0.974049590000000, 0.069652500000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.195827255000000, 0.974049590000000, 0.569652500000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.695827255000000, 0.974049590000000, 0.569652500000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.445827255000000, 0.525950410000000, 0.069652500000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.945827255000000, 0.525950410000000, 0.069652500000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.445827255000000, 0.525950410000000, 0.569652500000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.945827255000000, 0.525950410000000, 0.569652500000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.026230185000000, 0.067838290000000, 0.012580810000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.526230185000000, 0.067838290000000, 0.012580810000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.026230185000000, 0.067838290000000, 0.512580810000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.526230185000000, 0.067838290000000, 0.512580810000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.304172745000000, 0.025950410000000, 0.319652500000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.804172745000000, 0.025950410000000, 0.319652500000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.304172745000000, 0.025950410000000, 0.819652500000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.804172745000000, 0.025950410000000, 0.819652500000000 ] mass: 28.085500 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.485847665000000, 0.961660270000000, 0.096689550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.985847665000000, 0.961660270000000, 0.096689550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.485847665000000, 0.961660270000000, 0.596689550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.985847665000000, 0.961660270000000, 0.596689550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.028480845000000, 0.485826690000000, 0.484637670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.528480845000000, 0.485826690000000, 0.484637670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.028480845000000, 0.485826690000000, 0.984637670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.528480845000000, 0.485826690000000, 0.984637670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.332448855000000, 0.151000500000000, 0.289001705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.832448855000000, 0.151000500000000, 0.289001705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.332448855000000, 0.151000500000000, 0.789001705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.832448855000000, 0.151000500000000, 0.789001705000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.417551145000000, 0.651000500000000, 0.039001705000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.917551145000000, 0.651000500000000, 0.039001705000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.417551145000000, 0.651000500000000, 0.539001705000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.917551145000000, 0.651000500000000, 0.539001705000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.167551145000000, 0.848999500000000, 0.039001705000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.667551145000000, 0.848999500000000, 0.039001705000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.167551145000000, 0.848999500000000, 0.539001705000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.667551145000000, 0.848999500000000, 0.539001705000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.014132900000000, 0.814158580000000, 0.294801185000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.514132900000000, 0.814158580000000, 0.294801185000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.014132900000000, 0.814158580000000, 0.794801185000000 ] mass: 15.999400 reduced_to: 85 - 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