# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a20bdc7-4c2b-4900-a5d0-93fda97a4de7/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 Zn2B2PbO6 / Pccn (56) / materials id 560471](https://mdr.nims.go.jp/datasets/05c4a2c5-99bf-4c85-ba55-66cf47afd47d) ## 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: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.982048900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.157348860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.642262570000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.184211230000000, 0.500828770000000, 0.848927560000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.684211230000000, 0.000828770000000, 0.151072440000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.315788770000000, 0.500828770000000, 0.348927560000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.815788770000000, 0.499171230000000, 0.151072440000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.315788770000000, 0.999171230000000, 0.848927560000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.815788770000000, 0.000828770000000, 0.651072440000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.684211230000000, 0.499171230000000, 0.651072440000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.184211230000000, 0.999171230000000, 0.348927560000000 ] mass: 65.380000 - symbol: B # 9 coordinates: [ 0.697595440000000, 0.102822510000000, 0.416161720000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.302404560000000, 0.602822510000000, 0.083838280000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.302404560000000, 0.897177490000000, 0.583838280000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.802404560000000, 0.102822510000000, 0.916161720000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.197595440000000, 0.897177490000000, 0.083838280000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.697595440000000, 0.397177490000000, 0.916161720000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.802404560000000, 0.397177490000000, 0.416161720000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.197595440000000, 0.602822510000000, 0.583838280000000 ] mass: 10.811000 - symbol: Pb # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.563043090000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.436956910000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.063043090000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.936956910000000 ] mass: 207.200000 - symbol: O # 21 coordinates: [ 0.653783600000000, 0.375464770000000, 0.523007330000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.346216400000000, 0.624535230000000, 0.476992670000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.322909860000000, 0.945182740000000, 0.188212320000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.322909860000000, 0.554817260000000, 0.688212320000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.346216400000000, 0.875464770000000, 0.976992670000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.677090140000000, 0.054817260000000, 0.811787680000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.846216400000000, 0.375464770000000, 0.023007330000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.677090140000000, 0.445182740000000, 0.311787680000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.576490900000000, 0.874934550000000, 0.587642860000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.923509100000000, 0.874934550000000, 0.087642860000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.653783600000000, 0.124535230000000, 0.023007330000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.153783600000000, 0.875464770000000, 0.476992670000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.177090140000000, 0.945182740000000, 0.688212320000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.923509100000000, 0.625065450000000, 0.587642860000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.177090140000000, 0.554817260000000, 0.188212320000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.576490900000000, 0.625065450000000, 0.087642860000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.076490900000000, 0.125065450000000, 0.912357140000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.423509100000000, 0.374934550000000, 0.912357140000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.153783600000000, 0.624535230000000, 0.976992670000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.822909860000000, 0.054817260000000, 0.311787680000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.076490900000000, 0.374934550000000, 0.412357140000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.846216400000000, 0.124535230000000, 0.523007330000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.822909860000000, 0.445182740000000, 0.811787680000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.423509100000000, 0.125065450000000, 0.412357140000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.200720631224635, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.089627026325679, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093964980982423 ] # c*unit_cell: lattice: - [ 4.982048900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.157348860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.642262570000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.184211230000000, 0.500828770000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.684211230000000, 0.000828770000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.315788770000000, 0.500828770000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.815788770000000, 0.499171230000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.315788770000000, 0.999171230000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.815788770000000, 0.000828770000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.684211230000000, 0.499171230000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.184211230000000, 0.999171230000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.697595440000000, 0.102822510000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.302404560000000, 0.602822510000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.302404560000000, 0.897177490000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.802404560000000, 0.102822510000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.197595440000000, 0.897177490000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.697595440000000, 0.397177490000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.802404560000000, 0.397177490000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.197595440000000, 0.602822510000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.563043090000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.436956910000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.063043090000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.936956910000000 ] mass: 207.200000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.653783600000000, 0.375464770000000, 0.523007330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.346216400000000, 0.624535230000000, 0.476992670000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.322909860000000, 0.945182740000000, 0.188212320000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.322909860000000, 0.554817260000000, 0.688212320000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.346216400000000, 0.875464770000000, 0.976992670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.677090140000000, 0.054817260000000, 0.811787680000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.846216400000000, 0.375464770000000, 0.023007330000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.677090140000000, 0.445182740000000, 0.311787680000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.576490900000000, 0.874934550000000, 0.587642860000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.923509100000000, 0.874934550000000, 0.087642860000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.653783600000000, 0.124535230000000, 0.023007330000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.153783600000000, 0.875464770000000, 0.476992670000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.177090140000000, 0.945182740000000, 0.688212320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.923509100000000, 0.625065450000000, 0.587642860000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.177090140000000, 0.554817260000000, 0.188212320000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.576490900000000, 0.625065450000000, 0.087642860000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.076490900000000, 0.125065450000000, 0.912357140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.423509100000000, 0.374934550000000, 0.912357140000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.153783600000000, 0.624535230000000, 0.976992670000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.822909860000000, 0.054817260000000, 0.311787680000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.076490900000000, 0.374934550000000, 0.412357140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.846216400000000, 0.124535230000000, 0.523007330000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.822909860000000, 0.445182740000000, 0.811787680000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.423509100000000, 0.125065450000000, 0.412357140000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 14.946146700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.157348860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.642262570000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.061403743333333, 0.500828770000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.394737076666667, 0.500828770000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.728070410000000, 0.500828770000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.228070410000000, 0.000828770000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.561403743333333, 0.000828770000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 6 coordinates: [ 0.894737076666667, 0.000828770000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 7 coordinates: [ 0.105262923333333, 0.500828770000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.438596256666667, 0.500828770000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.771929590000000, 0.500828770000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 10 coordinates: [ 0.271929590000000, 0.499171230000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.605262923333333, 0.499171230000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 12 coordinates: [ 0.938596256666667, 0.499171230000000, 0.151072440000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 13 coordinates: [ 0.105262923333333, 0.999171230000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.438596256666667, 0.999171230000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.771929590000000, 0.999171230000000, 0.848927560000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.271929590000000, 0.000828770000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.605262923333333, 0.000828770000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 18 coordinates: [ 0.938596256666667, 0.000828770000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 19 coordinates: [ 0.228070410000000, 0.499171230000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.561403743333333, 0.499171230000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.894737076666667, 0.499171230000000, 0.651072440000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.061403743333333, 0.999171230000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.394737076666667, 0.999171230000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 24 coordinates: [ 0.728070410000000, 0.999171230000000, 0.348927560000000 ] mass: 65.380000 reduced_to: 22 - symbol: B # 25 coordinates: [ 0.232531813333333, 0.102822510000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.565865146666667, 0.102822510000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.899198480000000, 0.102822510000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.100801520000000, 0.602822510000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.434134853333333, 0.602822510000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 30 coordinates: [ 0.767468186666667, 0.602822510000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 31 coordinates: [ 0.100801520000000, 0.897177490000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.434134853333333, 0.897177490000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.767468186666667, 0.897177490000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 34 coordinates: [ 0.267468186666667, 0.102822510000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.600801520000000, 0.102822510000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 36 coordinates: [ 0.934134853333333, 0.102822510000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 37 coordinates: [ 0.065865146666667, 0.897177490000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.399198480000000, 0.897177490000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.732531813333333, 0.897177490000000, 0.083838280000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.232531813333333, 0.397177490000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.565865146666667, 0.397177490000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 42 coordinates: [ 0.899198480000000, 0.397177490000000, 0.916161720000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 43 coordinates: [ 0.267468186666667, 0.397177490000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.600801520000000, 0.397177490000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.934134853333333, 0.397177490000000, 0.416161720000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 46 coordinates: [ 0.065865146666667, 0.602822510000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 46 - symbol: B # 47 coordinates: [ 0.399198480000000, 0.602822510000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 46 - symbol: B # 48 coordinates: [ 0.732531813333333, 0.602822510000000, 0.583838280000000 ] mass: 10.811000 reduced_to: 46 - symbol: Pb # 49 coordinates: [ 0.083333333333333, 0.250000000000000, 0.563043090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.416666666666667, 0.250000000000000, 0.563043090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.750000000000000, 0.250000000000000, 0.563043090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.250000000000000, 0.750000000000000, 0.436956910000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 53 coordinates: [ 0.583333333333333, 0.750000000000000, 0.436956910000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 54 coordinates: [ 0.916666666666667, 0.750000000000000, 0.436956910000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 55 coordinates: [ 0.083333333333333, 0.250000000000000, 0.063043090000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.416666666666667, 0.250000000000000, 0.063043090000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.750000000000000, 0.250000000000000, 0.063043090000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.250000000000000, 0.750000000000000, 0.936956910000000 ] mass: 207.200000 reduced_to: 58 - symbol: Pb # 59 coordinates: [ 0.583333333333333, 0.750000000000000, 0.936956910000000 ] mass: 207.200000 reduced_to: 58 - symbol: Pb # 60 coordinates: [ 0.916666666666667, 0.750000000000000, 0.936956910000000 ] mass: 207.200000 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.217927866666667, 0.375464770000000, 0.523007330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.551261200000000, 0.375464770000000, 0.523007330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.884594533333333, 0.375464770000000, 0.523007330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.115405466666667, 0.624535230000000, 0.476992670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.448738800000000, 0.624535230000000, 0.476992670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.782072133333333, 0.624535230000000, 0.476992670000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.107636620000000, 0.945182740000000, 0.188212320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.440969953333333, 0.945182740000000, 0.188212320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.774303286666667, 0.945182740000000, 0.188212320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.107636620000000, 0.554817260000000, 0.688212320000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.440969953333333, 0.554817260000000, 0.688212320000000 ] mass: 15.999400 reduced_to: 70 - 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