# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea5dab5f-7772-4fc5-97ed-3f50c88c80e1/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 CsCuO2 / Cmcm (63) / materials id 553310](https://mdr.nims.go.jp/datasets/cb169da8-53a2-4822-921c-d326b4df75a4) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.611803555000000, -5.984778310000000, 0.000000000000000 ] # a - [ 2.611803555000000, 5.984778310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.442892410000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.314720180000000, 0.685279820000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.685279820000000, 0.314720180000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cu # 3 coordinates: [ 0.002048300000000, 0.997951700000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.997951700000000, 0.002048300000000, 0.250000000000000 ] mass: 63.546000 - symbol: O # 5 coordinates: [ 0.101464710000000, 0.898535290000000, 0.003850200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.898535290000000, 0.101464710000000, 0.996149800000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.898535290000000, 0.101464710000000, 0.503850200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.101464710000000, 0.898535290000000, 0.496149800000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.191438593857033, -0.083545283400815, 0.000000000000000 ] # a* - [ 0.191438593857033, 0.083545283400815, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183725843664068 ] # c*unit_cell: lattice: - [ 5.223607110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.969556620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.442892410000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.185279820000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.314720180000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.685279820000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.814720180000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.497951700000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.002048300000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.997951700000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.502048300000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.398535290000000, 0.003850200000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.101464710000000, 0.996149800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.101464710000000, 0.503850200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.398535290000000, 0.496149800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.898535290000000, 0.003850200000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.601464710000000, 0.996149800000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.601464710000000, 0.503850200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.898535290000000, 0.496149800000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 15.670821329999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.969556620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.328677230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.185279820000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.185279820000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.185279820000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.185279820000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.185279820000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.185279820000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.185279820000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.185279820000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.185279820000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.314720180000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.314720180000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.314720180000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.314720180000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.314720180000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.314720180000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.314720180000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.314720180000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.314720180000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.685279820000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.685279820000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.685279820000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.685279820000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.685279820000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.685279820000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.685279820000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.333333333333333, 0.685279820000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.666666666666667, 0.685279820000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.166666666666667, 0.814720180000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 29 coordinates: [ 0.500000000000000, 0.814720180000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 30 coordinates: [ 0.833333333333333, 0.814720180000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 31 coordinates: [ 0.166666666666667, 0.814720180000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.814720180000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 33 coordinates: [ 0.833333333333333, 0.814720180000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 34 coordinates: [ 0.166666666666667, 0.814720180000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.814720180000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 36 coordinates: [ 0.833333333333333, 0.814720180000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cu # 37 coordinates: [ 0.166666666666667, 0.497951700000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.497951700000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.833333333333333, 0.497951700000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.166666666666667, 0.497951700000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.500000000000000, 0.497951700000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.833333333333333, 0.497951700000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.497951700000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.497951700000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.497951700000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.000000000000000, 0.002048300000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.333333333333333, 0.002048300000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.666666666666667, 0.002048300000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.002048300000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 50 coordinates: [ 0.333333333333333, 0.002048300000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 51 coordinates: [ 0.666666666666667, 0.002048300000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 52 coordinates: [ 0.000000000000000, 0.002048300000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 53 coordinates: [ 0.333333333333333, 0.002048300000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.002048300000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.997951700000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.997951700000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.997951700000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.997951700000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.997951700000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.997951700000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.997951700000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.997951700000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.997951700000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 64 coordinates: [ 0.166666666666667, 0.502048300000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 65 coordinates: [ 0.500000000000000, 0.502048300000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 66 coordinates: [ 0.833333333333333, 0.502048300000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 67 coordinates: [ 0.166666666666667, 0.502048300000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.502048300000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 69 coordinates: [ 0.833333333333333, 0.502048300000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 70 coordinates: [ 0.166666666666667, 0.502048300000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 71 coordinates: [ 0.500000000000000, 0.502048300000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 72 coordinates: [ 0.833333333333333, 0.502048300000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.166666666666667, 0.398535290000000, 0.001283400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.398535290000000, 0.001283400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.833333333333333, 0.398535290000000, 0.001283400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.166666666666667, 0.398535290000000, 0.334616733333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.398535290000000, 0.334616733333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.833333333333333, 0.398535290000000, 0.334616733333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.166666666666667, 0.398535290000000, 0.667950066666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.398535290000000, 0.667950066666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.833333333333333, 0.398535290000000, 0.667950066666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.101464710000000, 0.332049933333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.101464710000000, 0.332049933333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.101464710000000, 0.332049933333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.101464710000000, 0.665383266666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.101464710000000, 0.665383266666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.101464710000000, 0.665383266666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.101464710000000, 0.998716600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.101464710000000, 0.998716600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.101464710000000, 0.998716600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.101464710000000, 0.167950066666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.101464710000000, 0.167950066666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.101464710000000, 0.167950066666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.101464710000000, 0.501283400000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.101464710000000, 0.501283400000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.101464710000000, 0.501283400000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.101464710000000, 0.834616733333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.101464710000000, 0.834616733333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.101464710000000, 0.834616733333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.398535290000000, 0.165383266666667 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.398535290000000, 0.165383266666667 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.398535290000000, 0.165383266666667 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.398535290000000, 0.498716600000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.398535290000000, 0.498716600000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.398535290000000, 0.498716600000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.398535290000000, 0.832049933333333 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.398535290000000, 0.832049933333333 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.398535290000000, 0.832049933333333 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.898535290000000, 0.001283400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.898535290000000, 0.001283400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.898535290000000, 0.001283400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.898535290000000, 0.334616733333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.898535290000000, 0.334616733333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.898535290000000, 0.334616733333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.898535290000000, 0.667950066666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.898535290000000, 0.667950066666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.898535290000000, 0.667950066666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.601464710000000, 0.332049933333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.601464710000000, 0.332049933333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.601464710000000, 0.332049933333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.601464710000000, 0.665383266666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.601464710000000, 0.665383266666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.601464710000000, 0.665383266666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.601464710000000, 0.998716600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.601464710000000, 0.998716600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.601464710000000, 0.998716600000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 127 coordinates: [ 0.166666666666667, 0.601464710000000, 0.167950066666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.601464710000000, 0.167950066666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 129 coordinates: [ 0.833333333333333, 0.601464710000000, 0.167950066666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 130 coordinates: [ 0.166666666666667, 0.601464710000000, 0.501283400000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 131 coordinates: [ 0.500000000000000, 0.601464710000000, 0.501283400000000 ] mass: 15.999400 reduced_to: 91 - 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