# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d821f6b0-936b-45c9-9622-86f32b8a13cb/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 / P6_3/mmc (194) / materials id 559928](https://mdr.nims.go.jp/datasets/06672c56-364f-497c-acee-6639e29f56ac) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.180835310000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.590417650000000, 7.950836600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.243505050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.558481930000000, 0.116963860000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.116963860000000, 0.558481930000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.441518070000000, 0.558481930000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.441518070000000, 0.883036140000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.558481930000000, 0.441518070000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.883036140000000, 0.441518070000000, 0.750000000000000 ] mass: 28.085500 - symbol: O # 7 coordinates: [ 0.762706850000000, 0.237293150000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.237293150000000, 0.762706850000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.237293150000000, 0.474586290000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.762706850000000, 0.525413710000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.474586290000000, 0.237293150000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.525413710000000, 0.762706850000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.108922550752084, 0.062886463979827, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125772928096648, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190712126805332 ] # c*unit_cell: lattice: - [ 9.180835310000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.590417650000000, 7.950836600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.243505050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.558481930000000, 0.116963860000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.116963860000000, 0.558481930000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.441518070000000, 0.558481930000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.441518070000000, 0.883036140000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.558481930000000, 0.441518070000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.883036140000000, 0.441518070000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.762706850000000, 0.237293150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.237293150000000, 0.762706850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.237293150000000, 0.474586290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.762706850000000, 0.525413710000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.474586290000000, 0.237293150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.525413710000000, 0.762706850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 18.361670620000002, 0.000000000000000, 0.000000000000000 ] # a - [ -9.180835300000000, 15.901673199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.487010099999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.279240965000000, 0.058481930000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.779240965000000, 0.058481930000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.279240965000000, 0.558481930000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.779240965000000, 0.558481930000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.279240965000000, 0.058481930000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.779240965000000, 0.058481930000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.279240965000000, 0.558481930000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.779240965000000, 0.558481930000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.058481930000000, 0.279240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.558481930000000, 0.279240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.058481930000000, 0.779240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.558481930000000, 0.779240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.058481930000000, 0.279240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.558481930000000, 0.279240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.058481930000000, 0.779240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.558481930000000, 0.779240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.220759035000000, 0.279240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.720759035000000, 0.279240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.220759035000000, 0.779240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.720759035000000, 0.779240965000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.220759035000000, 0.279240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.720759035000000, 0.279240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.220759035000000, 0.779240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.720759035000000, 0.779240965000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.220759035000000, 0.441518070000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.720759035000000, 0.441518070000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.220759035000000, 0.941518070000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.720759035000000, 0.941518070000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.220759035000000, 0.441518070000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.720759035000000, 0.441518070000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.220759035000000, 0.941518070000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.720759035000000, 0.941518070000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.279240965000000, 0.220759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.779240965000000, 0.220759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.279240965000000, 0.720759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.779240965000000, 0.720759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.279240965000000, 0.220759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.779240965000000, 0.220759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.279240965000000, 0.720759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.779240965000000, 0.720759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.441518070000000, 0.220759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.941518070000000, 0.220759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.441518070000000, 0.720759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.941518070000000, 0.720759035000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.441518070000000, 0.220759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.941518070000000, 0.220759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.441518070000000, 0.720759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.941518070000000, 0.720759035000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.381353425000000, 0.118646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.881353425000000, 0.118646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.381353425000000, 0.618646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.881353425000000, 0.618646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.381353425000000, 0.118646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.881353425000000, 0.118646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.381353425000000, 0.618646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.881353425000000, 0.618646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.118646575000000, 0.381353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.618646575000000, 0.381353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.118646575000000, 0.881353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.618646575000000, 0.881353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.118646575000000, 0.381353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.618646575000000, 0.381353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.118646575000000, 0.881353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.618646575000000, 0.881353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.118646575000000, 0.237293145000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.618646575000000, 0.237293145000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.118646575000000, 0.737293145000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.618646575000000, 0.737293145000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.118646575000000, 0.237293145000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.618646575000000, 0.237293145000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.118646575000000, 0.737293145000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.618646575000000, 0.737293145000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.381353425000000, 0.262706855000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.881353425000000, 0.262706855000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.381353425000000, 0.762706855000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.881353425000000, 0.762706855000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.381353425000000, 0.262706855000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.881353425000000, 0.262706855000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.381353425000000, 0.762706855000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.881353425000000, 0.762706855000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.237293145000000, 0.118646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.737293145000000, 0.118646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.237293145000000, 0.618646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.737293145000000, 0.618646575000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.237293145000000, 0.118646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.737293145000000, 0.118646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.237293145000000, 0.618646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.737293145000000, 0.618646575000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.262706855000000, 0.381353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.762706855000000, 0.381353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.262706855000000, 0.881353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.762706855000000, 0.881353425000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.262706855000000, 0.381353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.762706855000000, 0.381353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.262706855000000, 0.881353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.762706855000000, 0.881353425000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 129 - 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