# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07431679-2d25-4fad-9196-80e42f8807d3/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 Ti5ZnBi2(Pb2O9)2 / Cm (8) / materials id 695325](https://mdr.nims.go.jp/datasets/2ae02abb-cb77-4092-92b9-302c98b6b668) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.268708780000000, -2.693826855000000, 0.010386235000000 ] # a - [ 5.268708780000000, 2.693826855000000, 0.010386235000000 ] # b - [ -2.356144190000000, 0.000000000000000, 13.864265400000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.655573090000000, 0.655573090000000, 0.916844490000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.988733360000000, 0.988733360000000, 0.754520710000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.322268550000000, 0.322268550000000, 0.585921060000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.652051050000000, 0.652051050000000, 0.419628060000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.324527820000000, 0.324527820000000, 0.085943270000000 ] mass: 47.867000 - symbol: Zn # 6 coordinates: [ 0.014852190000000, 0.014852190000000, 0.253299990000000 ] mass: 65.380000 - symbol: Bi # 7 coordinates: [ 0.348882220000000, 0.348882220000000, 0.315330490000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.698735510000000, 0.698735510000000, 0.163766930000000 ] mass: 208.980400 - symbol: Pb # 9 coordinates: [ 0.011897430000000, 0.011897430000000, 0.004449900000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.337596080000000, 0.337596080000000, 0.828257940000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.670894480000000, 0.670894480000000, 0.661239560000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.001475180000000, 0.001475180000000, 0.493153310000000 ] mass: 207.200000 - symbol: O # 13 coordinates: [ 0.287215170000000, 0.792171150000000, 0.857313190000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.785055430000000, 0.785055430000000, 0.853082320000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.792171150000000, 0.287215170000000, 0.857313190000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.119461190000000, 0.119461190000000, 0.691682180000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.620546940000000, 0.123364700000000, 0.689227650000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.123364700000000, 0.620546940000000, 0.689227650000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.955533260000000, 0.455278560000000, 0.520500730000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.451994410000000, 0.451994410000000, 0.523029390000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.455278560000000, 0.955533260000000, 0.520500730000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.288245680000000, 0.769800680000000, 0.359855210000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.768914320000000, 0.768914320000000, 0.341433300000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.769800680000000, 0.288245680000000, 0.359855210000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.625419280000000, 0.126023880000000, 0.188765590000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.157439380000000, 0.157439380000000, 0.184969950000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.126023880000000, 0.625419280000000, 0.188765590000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.953340020000000, 0.469234860000000, 0.022697730000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.460940830000000, 0.460940830000000, 0.027993960000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.469234860000000, 0.953340020000000, 0.022697730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094868130221821, -0.185609553588031, 0.016122238531174 ] # a* - [ 0.094868130221821, 0.185609553588031, 0.016122238531174 ] # b* - [ -0.000142138464039, 0.000000000000000, 0.072103719341941 ] # c*unit_cell: lattice: - [ 10.537417560000000, 0.000000000000000, 0.020772470000000 ] # a - [ 0.000000000000000, 5.387653710000000, 0.000000000000000 ] # b - [ -2.356144190000000, 0.000000000000000, 13.864265400000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.655573090000000, 0.000000000000000, 0.916844490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.988733360000000, 0.000000000000000, 0.754520710000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.822268550000000, 0.500000000000000, 0.585921060000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.652051050000000, 0.000000000000000, 0.419628060000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.824527820000000, 0.500000000000000, 0.085943270000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.155573090000000, 0.500000000000000, 0.916844490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.488733360000000, 0.500000000000000, 0.754520710000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 8 coordinates: [ 0.322268550000000, 0.000000000000000, 0.585921060000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 9 coordinates: [ 0.152051050000000, 0.500000000000000, 0.419628060000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 10 coordinates: [ 0.324527820000000, 0.000000000000000, 0.085943270000000 ] mass: 47.867000 reduced_to: 5 - symbol: Zn # 11 coordinates: [ 0.514852190000000, 0.500000000000000, 0.253299990000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.014852190000000, 0.000000000000000, 0.253299990000000 ] mass: 65.380000 reduced_to: 11 - symbol: Bi # 13 coordinates: [ 0.848882220000000, 0.500000000000000, 0.315330490000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.698735510000000, 0.000000000000000, 0.163766930000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.348882220000000, 0.000000000000000, 0.315330490000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.198735510000000, 0.500000000000000, 0.163766930000000 ] mass: 208.980400 reduced_to: 14 - symbol: Pb # 17 coordinates: [ 0.511897430000000, 0.500000000000000, 0.004449900000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.837596080000000, 0.500000000000000, 0.828257940000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.670894480000000, 0.000000000000000, 0.661239560000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.501475180000000, 0.500000000000000, 0.493153310000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.011897430000000, 0.000000000000000, 0.004449900000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.337596080000000, 0.000000000000000, 0.828257940000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 23 coordinates: [ 0.170894480000000, 0.500000000000000, 0.661239560000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.001475180000000, 0.000000000000000, 0.493153310000000 ] mass: 207.200000 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.539693160000000, 0.252477990000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.785055430000000, 0.000000000000000, 0.853082320000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.539693160000000, 0.747522010000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.619461190000000, 0.500000000000000, 0.691682180000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.871955820000000, 0.251408880000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.871955820000000, 0.748591120000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.705405910000000, 0.749872650000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.951994410000000, 0.500000000000000, 0.523029390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.705405910000000, 0.250127350000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.529023180000000, 0.240777500000000, 0.359855210000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.768914320000000, 0.000000000000000, 0.341433300000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.529023180000000, 0.759222500000000, 0.359855210000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.875721580000000, 0.250302300000000, 0.188765590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.657439380000000, 0.500000000000000, 0.184969950000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.875721580000000, 0.749697700000000, 0.188765590000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.711287440000000, 0.757947420000000, 0.022697730000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.960940830000000, 0.500000000000000, 0.027993960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.711287440000000, 0.242052580000000, 0.022697730000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.039693160000000, 0.752477990000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.285055430000000, 0.500000000000000, 0.853082320000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 45 coordinates: [ 0.039693160000000, 0.247522010000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 46 coordinates: [ 0.119461190000000, 0.000000000000000, 0.691682180000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.371955820000000, 0.751408880000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.371955820000000, 0.248591120000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 49 coordinates: [ 0.205405910000000, 0.249872650000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 50 coordinates: [ 0.451994410000000, 0.000000000000000, 0.523029390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 51 coordinates: [ 0.205405910000000, 0.750127350000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.029023180000000, 0.740777500000000, 0.359855210000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 53 coordinates: [ 0.268914320000000, 0.500000000000000, 0.341433300000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 54 coordinates: [ 0.029023180000000, 0.259222500000000, 0.359855210000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 55 coordinates: [ 0.375721580000000, 0.750302300000000, 0.188765590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 56 coordinates: [ 0.157439380000000, 0.000000000000000, 0.184969950000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 57 coordinates: [ 0.375721580000000, 0.249697700000000, 0.188765590000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 58 coordinates: [ 0.211287440000000, 0.257947420000000, 0.022697730000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 59 coordinates: [ 0.460940830000000, 0.000000000000000, 0.027993960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.211287440000000, 0.742052580000000, 0.022697730000000 ] mass: 15.999400 reduced_to: 42supercell: lattice: - [ 10.537417560000000, 0.000000000000000, 0.020772470000000 ] # a - [ 0.000000000000000, 10.775307420000001, 0.000000000000000 ] # b - [ -2.356144190000000, 0.000000000000000, 13.864265400000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.655573090000000, 0.000000000000000, 0.916844490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.655573090000000, 0.500000000000000, 0.916844490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.988733360000000, 0.000000000000000, 0.754520710000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.988733360000000, 0.500000000000000, 0.754520710000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 5 coordinates: [ 0.822268550000000, 0.250000000000000, 0.585921060000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.822268550000000, 0.750000000000000, 0.585921060000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.652051050000000, 0.000000000000000, 0.419628060000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.652051050000000, 0.500000000000000, 0.419628060000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 9 coordinates: [ 0.824527820000000, 0.250000000000000, 0.085943270000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.824527820000000, 0.750000000000000, 0.085943270000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 11 coordinates: [ 0.155573090000000, 0.250000000000000, 0.916844490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.155573090000000, 0.750000000000000, 0.916844490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.488733360000000, 0.250000000000000, 0.754520710000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 14 coordinates: [ 0.488733360000000, 0.750000000000000, 0.754520710000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 15 coordinates: [ 0.322268550000000, 0.000000000000000, 0.585921060000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 16 coordinates: [ 0.322268550000000, 0.500000000000000, 0.585921060000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 17 coordinates: [ 0.152051050000000, 0.250000000000000, 0.419628060000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 18 coordinates: [ 0.152051050000000, 0.750000000000000, 0.419628060000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 19 coordinates: [ 0.324527820000000, 0.000000000000000, 0.085943270000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 20 coordinates: [ 0.324527820000000, 0.500000000000000, 0.085943270000000 ] mass: 47.867000 reduced_to: 9 - symbol: Zn # 21 coordinates: [ 0.514852190000000, 0.250000000000000, 0.253299990000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.514852190000000, 0.750000000000000, 0.253299990000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.014852190000000, 0.000000000000000, 0.253299990000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.014852190000000, 0.500000000000000, 0.253299990000000 ] mass: 65.380000 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.848882220000000, 0.250000000000000, 0.315330490000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.848882220000000, 0.750000000000000, 0.315330490000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.698735510000000, 0.000000000000000, 0.163766930000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.698735510000000, 0.500000000000000, 0.163766930000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 29 coordinates: [ 0.348882220000000, 0.000000000000000, 0.315330490000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.348882220000000, 0.500000000000000, 0.315330490000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.198735510000000, 0.250000000000000, 0.163766930000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 32 coordinates: [ 0.198735510000000, 0.750000000000000, 0.163766930000000 ] mass: 208.980400 reduced_to: 27 - symbol: Pb # 33 coordinates: [ 0.511897430000000, 0.250000000000000, 0.004449900000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.511897430000000, 0.750000000000000, 0.004449900000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.837596080000000, 0.250000000000000, 0.828257940000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.837596080000000, 0.750000000000000, 0.828257940000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.670894480000000, 0.000000000000000, 0.661239560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.670894480000000, 0.500000000000000, 0.661239560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.501475180000000, 0.250000000000000, 0.493153310000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.501475180000000, 0.750000000000000, 0.493153310000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.011897430000000, 0.000000000000000, 0.004449900000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.011897430000000, 0.500000000000000, 0.004449900000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 43 coordinates: [ 0.337596080000000, 0.000000000000000, 0.828257940000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 44 coordinates: [ 0.337596080000000, 0.500000000000000, 0.828257940000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 45 coordinates: [ 0.170894480000000, 0.250000000000000, 0.661239560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 46 coordinates: [ 0.170894480000000, 0.750000000000000, 0.661239560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 47 coordinates: [ 0.001475180000000, 0.000000000000000, 0.493153310000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 48 coordinates: [ 0.001475180000000, 0.500000000000000, 0.493153310000000 ] mass: 207.200000 reduced_to: 39 - symbol: O # 49 coordinates: [ 0.539693160000000, 0.126238995000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.539693160000000, 0.626238995000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.785055430000000, 0.000000000000000, 0.853082320000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.785055430000000, 0.500000000000000, 0.853082320000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.539693160000000, 0.373761005000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.539693160000000, 0.873761005000000, 0.857313190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.619461190000000, 0.250000000000000, 0.691682180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.619461190000000, 0.750000000000000, 0.691682180000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.871955820000000, 0.125704440000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.871955820000000, 0.625704440000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.871955820000000, 0.374295560000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.871955820000000, 0.874295560000000, 0.689227650000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.705405910000000, 0.374936325000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.705405910000000, 0.874936325000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.951994410000000, 0.250000000000000, 0.523029390000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.951994410000000, 0.750000000000000, 0.523029390000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.705405910000000, 0.125063675000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.705405910000000, 0.625063675000000, 0.520500730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.529023180000000, 0.120388750000000, 0.359855210000000 ] mass: 15.999400 reduced_to: 67 - 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