# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9dd8e990-4cda-4df9-b442-68a908f00dd1/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 SiO2 / Ia-3d (230) / materials id 600028](https://mdr.nims.go.jp/datasets/300e8cc7-b047-4b80-88dc-5edd0d3656b2) ## 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: "Ia-3d" number: 230 Hall_symbol: "-I 4bd 2c 3"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: - [ -6.797024135000000, 6.797024135000000, 6.797024135000000 ] # a - [ 6.797024135000000, -6.797024135000000, 6.797024135000000 ] # b - [ 6.797024135000000, 6.797024135000000, -6.797024135000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.713540060000000, 0.786459940000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.463540060000000, 0.250000000000000, 0.036459940000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.713540060000000, 0.427080120000000, 0.463540060000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.786459940000000, 0.036459940000000, 0.072919880000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.036459940000000, 0.463540060000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.427080120000000, 0.463540060000000, 0.713540060000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.072919880000000, 0.786459940000000, 0.036459940000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.713540060000000, 0.786459940000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.786459940000000, 0.250000000000000, 0.713540060000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.463540060000000, 0.713540060000000, 0.427080120000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.036459940000000, 0.072919880000000, 0.786459940000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.250000000000000, 0.036459940000000, 0.463540060000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.750000000000000, 0.286459940000000, 0.213540060000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.536459940000000, 0.750000000000000, 0.963540060000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.286459940000000, 0.572919880000000, 0.536459940000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.213540060000000, 0.963540060000000, 0.927080120000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.963540060000000, 0.536459940000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.572919880000000, 0.536459940000000, 0.286459940000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.927080120000000, 0.213540060000000, 0.963540060000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.286459940000000, 0.213540060000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.213540060000000, 0.750000000000000, 0.286459940000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.536459940000000, 0.286459940000000, 0.572919880000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.963540060000000, 0.927080120000000, 0.213540060000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.963540060000000, 0.536459940000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.385790130000000, 0.739692430000000, 0.912118280000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.473671850000000, 0.385790130000000, 0.146097700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.739692430000000, 0.327574150000000, 0.353902300000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.912118280000000, 0.026328150000000, 0.172425850000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.146097700000000, 0.473671850000000, 0.385790130000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.327574150000000, 0.353902300000000, 0.739692430000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.172425850000000, 0.912118280000000, 0.026328150000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.739692430000000, 0.912118280000000, 0.385790130000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.912118280000000, 0.385790130000000, 0.739692430000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.587881720000000, 0.327574150000000, 0.473671850000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.026328150000000, 0.353902300000000, 0.114209870000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.353902300000000, 0.114209870000000, 0.026328150000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.760307570000000, 0.146097700000000, 0.172425850000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.473671850000000, 0.587881720000000, 0.327574150000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.146097700000000, 0.172425850000000, 0.760307570000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.327574150000000, 0.473671850000000, 0.587881720000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.172425850000000, 0.760307570000000, 0.146097700000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.114209870000000, 0.026328150000000, 0.353902300000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.385790130000000, 0.146097700000000, 0.473671850000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.114209870000000, 0.587881720000000, 0.760307570000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.353902300000000, 0.739692430000000, 0.327574150000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.587881720000000, 0.760307570000000, 0.114209870000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.026328150000000, 0.172425850000000, 0.912118280000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.760307570000000, 0.114209870000000, 0.587881720000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.614209870000000, 0.260307570000000, 0.087881720000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.526328150000000, 0.614209870000000, 0.853902300000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.260307570000000, 0.672425850000000, 0.646097700000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.087881720000000, 0.973671850000000, 0.827574150000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.853902300000000, 0.526328150000000, 0.614209870000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.672425850000000, 0.646097700000000, 0.260307570000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.827574150000000, 0.087881720000000, 0.973671850000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.260307570000000, 0.087881720000000, 0.614209870000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.087881720000000, 0.614209870000000, 0.260307570000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.412118280000000, 0.672425850000000, 0.526328150000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.973671850000000, 0.646097700000000, 0.885790130000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.646097700000000, 0.885790130000000, 0.973671850000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.239692430000000, 0.853902300000000, 0.827574150000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.526328150000000, 0.412118280000000, 0.672425850000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.853902300000000, 0.827574150000000, 0.239692430000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.672425850000000, 0.526328150000000, 0.412118280000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.827574150000000, 0.239692430000000, 0.853902300000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.885790130000000, 0.973671850000000, 0.646097700000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.614209870000000, 0.853902300000000, 0.526328150000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.885790130000000, 0.412118280000000, 0.239692430000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.646097700000000, 0.260307570000000, 0.672425850000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.412118280000000, 0.239692430000000, 0.885790130000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.973671850000000, 0.827574150000000, 0.087881720000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.239692430000000, 0.885790130000000, 0.412118280000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.073561604324066, 0.073561604324066 ] # a* - [ 0.073561604324066, 0.000000000000000, 0.073561604324066 ] # b* - [ 0.073561604324066, 0.073561604324066, 0.000000000000000 ] # c*unit_cell: lattice: - [ 13.594048270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.594048270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.594048270000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.125000000000000, 0.661459940000000, 0.588540060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.411459940000000, 0.625000000000000, 0.838540060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.088540060000000, 0.375000000000000, 0.338540060000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.661459940000000, 0.411459940000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.838540060000000, 0.411459940000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.375000000000000, 0.338540060000000, 0.088540060000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.375000000000000, 0.661459940000000, 0.411459940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.661459940000000, 0.588540060000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.588540060000000, 0.125000000000000, 0.661459940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.338540060000000, 0.088540060000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.411459940000000, 0.375000000000000, 0.661459940000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.625000000000000, 0.838540060000000, 0.411459940000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.875000000000000, 0.338540060000000, 0.411459940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.588540060000000, 0.375000000000000, 0.161459940000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.911459940000000, 0.625000000000000, 0.661459940000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.338540060000000, 0.588540060000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.161459940000000, 0.588540060000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.625000000000000, 0.661459940000000, 0.911459940000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.625000000000000, 0.338540060000000, 0.588540060000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.338540060000000, 0.411459940000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.411459940000000, 0.875000000000000, 0.338540060000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.661459940000000, 0.911459940000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.588540060000000, 0.625000000000000, 0.338540060000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.375000000000000, 0.161459940000000, 0.588540060000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.625000000000000, 0.161459940000000, 0.088540060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.911459940000000, 0.125000000000000, 0.338540060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 27 coordinates: [ 0.588540060000000, 0.875000000000000, 0.838540060000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.161459940000000, 0.911459940000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 29 coordinates: [ 0.338540060000000, 0.911459940000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.875000000000000, 0.838540060000000, 0.588540060000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 31 coordinates: [ 0.875000000000000, 0.161459940000000, 0.911459940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.161459940000000, 0.088540060000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 33 coordinates: [ 0.088540060000000, 0.625000000000000, 0.161459940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.838540060000000, 0.588540060000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 35 coordinates: [ 0.911459940000000, 0.875000000000000, 0.161459940000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.125000000000000, 0.338540060000000, 0.911459940000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 37 coordinates: [ 0.375000000000000, 0.838540060000000, 0.911459940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.088540060000000, 0.875000000000000, 0.661459940000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 39 coordinates: [ 0.411459940000000, 0.125000000000000, 0.161459940000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 40 coordinates: [ 0.838540060000000, 0.088540060000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 41 coordinates: [ 0.661459940000000, 0.088540060000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.125000000000000, 0.161459940000000, 0.411459940000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 43 coordinates: [ 0.125000000000000, 0.838540060000000, 0.088540060000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.838540060000000, 0.911459940000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 45 coordinates: [ 0.911459940000000, 0.375000000000000, 0.838540060000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.161459940000000, 0.411459940000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 47 coordinates: [ 0.088540060000000, 0.125000000000000, 0.838540060000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.875000000000000, 0.661459940000000, 0.088540060000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 49 coordinates: [ 0.133010290000000, 0.779107990000000, 0.606682140000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.529107990000000, 0.616989710000000, 0.856682140000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.970892010000000, 0.383010290000000, 0.356682140000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.643317860000000, 0.529107990000000, 0.383010290000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.856682140000000, 0.529107990000000, 0.616989710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.383010290000000, 0.356682140000000, 0.970892010000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.383010290000000, 0.643317860000000, 0.529107990000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.779107990000000, 0.606682140000000, 0.133010290000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.606682140000000, 0.133010290000000, 0.779107990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.106682140000000, 0.366989710000000, 0.220892010000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.720892010000000, 0.393317860000000, 0.633010290000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.393317860000000, 0.633010290000000, 0.720892010000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.779107990000000, 0.393317860000000, 0.366989710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.220892010000000, 0.106682140000000, 0.366989710000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.393317860000000, 0.366989710000000, 0.779107990000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.366989710000000, 0.220892010000000, 0.106682140000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.366989710000000, 0.779107990000000, 0.393317860000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.633010290000000, 0.720892010000000, 0.393317860000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.616989710000000, 0.856682140000000, 0.529107990000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.116989710000000, 0.643317860000000, 0.470892010000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.356682140000000, 0.970892010000000, 0.383010290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.643317860000000, 0.470892010000000, 0.116989710000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.529107990000000, 0.383010290000000, 0.643317860000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.470892010000000, 0.116989710000000, 0.643317860000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.866989710000000, 0.220892010000000, 0.393317860000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.470892010000000, 0.383010290000000, 0.143317860000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.029107990000000, 0.616989710000000, 0.643317860000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.356682140000000, 0.470892010000000, 0.616989710000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.143317860000000, 0.470892010000000, 0.383010290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.616989710000000, 0.643317860000000, 0.029107990000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.616989710000000, 0.356682140000000, 0.470892010000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.220892010000000, 0.393317860000000, 0.866989710000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.393317860000000, 0.866989710000000, 0.220892010000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.893317860000000, 0.633010290000000, 0.779107990000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.279107990000000, 0.606682140000000, 0.366989710000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.606682140000000, 0.366989710000000, 0.279107990000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.220892010000000, 0.606682140000000, 0.633010290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.779107990000000, 0.893317860000000, 0.633010290000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.606682140000000, 0.633010290000000, 0.220892010000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.633010290000000, 0.779107990000000, 0.893317860000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.633010290000000, 0.220892010000000, 0.606682140000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.366989710000000, 0.279107990000000, 0.606682140000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.383010290000000, 0.143317860000000, 0.470892010000000 ] mass: 15.999400 reduced_to: 91 - 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