# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/980d5f9d-88cd-436e-b3e9-120d4493c3ee/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 Na5BiO5 / C2/m (12) / materials id 760400](https://mdr.nims.go.jp/datasets/394dfe23-394e-45fb-996f-d1411a60003d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.455766100000000, -2.269016585000000, -0.005791200000000 ] # a - [ 5.455766100000000, 2.269016585000000, -0.005791200000000 ] # b - [ -2.084206470000000, 0.000000000000000, 6.199300320000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.679175890000000, 0.679175890000000, 0.857253020000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.696372300000000, 0.696372300000000, 0.325898150000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.303627700000000, 0.303627700000000, 0.674101850000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.320824110000000, 0.320824110000000, 0.142746980000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: O # 7 coordinates: [ 0.138753140000000, 0.138753140000000, 0.836616840000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.150013830000000, 0.150013830000000, 0.305677280000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.849986170000000, 0.849986170000000, 0.694322720000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.861246860000000, 0.861246860000000, 0.163383160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.091678875135007, -0.220359781988989, 0.030822462996712 ] # a* - [ 0.091678875135007, 0.220359781988989, 0.030822462996712 ] # b* - [ 0.000171287298332, 0.000000000000000, 0.161366113344774 ] # c*unit_cell: lattice: - [ 10.911532200000000, 0.000000000000000, -0.011582400000000 ] # a - [ 0.000000000000000, 4.538033170000000, 0.000000000000000 ] # b - [ -2.084206470000000, 0.000000000000000, 6.199300320000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.679175890000000, 0.000000000000000, 0.857253020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.696372300000000, 0.000000000000000, 0.325898150000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.803627700000000, 0.500000000000000, 0.674101850000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.820824110000000, 0.500000000000000, 0.142746980000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.179175890000000, 0.500000000000000, 0.857253020000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.196372300000000, 0.500000000000000, 0.325898150000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 8 coordinates: [ 0.303627700000000, 0.000000000000000, 0.674101850000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 9 coordinates: [ 0.320824110000000, 0.000000000000000, 0.142746980000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.638753140000000, 0.500000000000000, 0.836616840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.650013830000000, 0.500000000000000, 0.305677280000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.849986170000000, 0.000000000000000, 0.694322720000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.861246860000000, 0.000000000000000, 0.163383160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.138753140000000, 0.000000000000000, 0.836616840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 20 coordinates: [ 0.150013830000000, 0.000000000000000, 0.305677280000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 21 coordinates: [ 0.349986170000000, 0.500000000000000, 0.694322720000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 22 coordinates: [ 0.361246860000000, 0.500000000000000, 0.163383160000000 ] mass: 15.999400 reduced_to: 17supercell: lattice: - [ 10.911532200000000, 0.000000000000000, -0.011582400000000 ] # a - [ 0.000000000000000, 13.614099510000001, 0.000000000000000 ] # b - [ -4.168412940000000, 0.000000000000000, 12.398600640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.679175890000000, 0.000000000000000, 0.428626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.679175890000000, 0.333333333333333, 0.428626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.679175890000000, 0.666666666666667, 0.428626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.679175890000000, 0.000000000000000, 0.928626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.679175890000000, 0.333333333333333, 0.928626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.679175890000000, 0.666666666666667, 0.928626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.696372300000000, 0.000000000000000, 0.162949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.696372300000000, 0.333333333333333, 0.162949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.696372300000000, 0.666666666666667, 0.162949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.696372300000000, 0.000000000000000, 0.662949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.696372300000000, 0.333333333333333, 0.662949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.696372300000000, 0.666666666666667, 0.662949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.803627700000000, 0.166666666666667, 0.337050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.803627700000000, 0.500000000000000, 0.337050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.803627700000000, 0.833333333333333, 0.337050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.803627700000000, 0.166666666666667, 0.837050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.803627700000000, 0.500000000000000, 0.837050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.803627700000000, 0.833333333333333, 0.837050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.820824110000000, 0.166666666666667, 0.071373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.820824110000000, 0.500000000000000, 0.071373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.820824110000000, 0.833333333333333, 0.071373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.820824110000000, 0.166666666666667, 0.571373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.820824110000000, 0.500000000000000, 0.571373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.820824110000000, 0.833333333333333, 0.571373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.179175890000000, 0.166666666666667, 0.428626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.179175890000000, 0.500000000000000, 0.428626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 33 coordinates: [ 0.179175890000000, 0.833333333333333, 0.428626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.179175890000000, 0.166666666666667, 0.928626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.179175890000000, 0.500000000000000, 0.928626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.179175890000000, 0.833333333333333, 0.928626510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.196372300000000, 0.166666666666667, 0.162949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 38 coordinates: [ 0.196372300000000, 0.500000000000000, 0.162949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 39 coordinates: [ 0.196372300000000, 0.833333333333333, 0.162949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 40 coordinates: [ 0.196372300000000, 0.166666666666667, 0.662949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 41 coordinates: [ 0.196372300000000, 0.500000000000000, 0.662949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 42 coordinates: [ 0.196372300000000, 0.833333333333333, 0.662949075000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 43 coordinates: [ 0.303627700000000, 0.000000000000000, 0.337050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 44 coordinates: [ 0.303627700000000, 0.333333333333333, 0.337050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 45 coordinates: [ 0.303627700000000, 0.666666666666667, 0.337050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.303627700000000, 0.000000000000000, 0.837050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 47 coordinates: [ 0.303627700000000, 0.333333333333333, 0.837050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 48 coordinates: [ 0.303627700000000, 0.666666666666667, 0.837050925000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 49 coordinates: [ 0.320824110000000, 0.000000000000000, 0.071373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 50 coordinates: [ 0.320824110000000, 0.333333333333333, 0.071373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 51 coordinates: [ 0.320824110000000, 0.666666666666667, 0.071373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 52 coordinates: [ 0.320824110000000, 0.000000000000000, 0.571373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 53 coordinates: [ 0.320824110000000, 0.333333333333333, 0.571373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 54 coordinates: [ 0.320824110000000, 0.666666666666667, 0.571373490000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 55 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 57 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 60 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Bi # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 62 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 63 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 65 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 66 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 67 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 69 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 70 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 72 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 208.980400 reduced_to: 61 - symbol: O # 73 coordinates: [ 0.638753140000000, 0.166666666666667, 0.418308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.638753140000000, 0.500000000000000, 0.418308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.638753140000000, 0.833333333333333, 0.418308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.638753140000000, 0.166666666666667, 0.918308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.638753140000000, 0.500000000000000, 0.918308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.638753140000000, 0.833333333333333, 0.918308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.650013830000000, 0.166666666666667, 0.152838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.650013830000000, 0.500000000000000, 0.152838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.650013830000000, 0.833333333333333, 0.152838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.650013830000000, 0.166666666666667, 0.652838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.650013830000000, 0.500000000000000, 0.652838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.650013830000000, 0.833333333333333, 0.652838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.849986170000000, 0.000000000000000, 0.347161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.849986170000000, 0.333333333333333, 0.347161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.849986170000000, 0.666666666666667, 0.347161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.849986170000000, 0.000000000000000, 0.847161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.849986170000000, 0.333333333333333, 0.847161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.849986170000000, 0.666666666666667, 0.847161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.861246860000000, 0.000000000000000, 0.081691580000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.861246860000000, 0.333333333333333, 0.081691580000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.861246860000000, 0.666666666666667, 0.081691580000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.861246860000000, 0.000000000000000, 0.581691580000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.861246860000000, 0.333333333333333, 0.581691580000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.861246860000000, 0.666666666666667, 0.581691580000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.138753140000000, 0.000000000000000, 0.418308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.138753140000000, 0.333333333333333, 0.418308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.138753140000000, 0.666666666666667, 0.418308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.138753140000000, 0.000000000000000, 0.918308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.138753140000000, 0.333333333333333, 0.918308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.138753140000000, 0.666666666666667, 0.918308420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 111 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 115 coordinates: [ 0.150013830000000, 0.000000000000000, 0.152838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.150013830000000, 0.333333333333333, 0.152838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.150013830000000, 0.666666666666667, 0.152838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.150013830000000, 0.000000000000000, 0.652838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.150013830000000, 0.333333333333333, 0.652838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.150013830000000, 0.666666666666667, 0.652838640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 121 coordinates: [ 0.349986170000000, 0.166666666666667, 0.347161360000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 122 coordinates: [ 0.349986170000000, 0.500000000000000, 0.347161360000000 ] mass: 15.999400 reduced_to: 91 - 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