# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/260bfd29-5110-41c1-ab36-a606a2d39183/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 K5Au(IO)2 / Pbam (55) / materials id 558332](https://mdr.nims.go.jp/datasets/2efbe9c8-eed2-4b18-ad99-2617a02e25d3) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.211939870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.034242839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.520275729999999 ] # c points: - symbol: K # 1 coordinates: [ 0.331622130000000, 0.600875710000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.168377870000000, 0.100875710000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.601857520000000, 0.737932090000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.668377870000000, 0.399124290000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.831622130000000, 0.899124290000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.898142480000000, 0.237932090000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.398142480000000, 0.262067910000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.101857520000000, 0.762067910000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: I # 13 coordinates: [ 0.649956480000000, 0.145455420000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.350043520000000, 0.854544580000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.149956480000000, 0.354544580000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.850043520000000, 0.645455420000000, 0.500000000000000 ] mass: 126.904470 - symbol: O # 17 coordinates: [ 0.680201280000000, 0.390232640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.819798720000000, 0.890232640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.180201280000000, 0.109767360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.319798720000000, 0.609767360000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.138658948635965, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.071254289340771, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181150371631890 ] # c*unit_cell: lattice: - [ 7.211939870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.034242839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.520275730000000 ] # c points: - symbol: K # 1 coordinates: [ 0.331622130000000, 0.600875710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.168377870000000, 0.100875710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.601857520000000, 0.737932090000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.668377870000000, 0.399124290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.831622130000000, 0.899124290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.898142480000000, 0.237932090000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.398142480000000, 0.262067910000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.101857520000000, 0.762067910000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.649956480000000, 0.145455420000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.350043520000000, 0.854544580000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.149956480000000, 0.354544580000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.850043520000000, 0.645455420000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.680201280000000, 0.390232640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.819798720000000, 0.890232640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.180201280000000, 0.109767360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.319798720000000, 0.609767360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 14.423879740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.034242839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.560827189999998 ] # c points: - symbol: K # 1 coordinates: [ 0.165811065000000, 0.600875710000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.665811065000000, 0.600875710000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.165811065000000, 0.600875710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.665811065000000, 0.600875710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.165811065000000, 0.600875710000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.665811065000000, 0.600875710000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.084188935000000, 0.100875710000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.584188935000000, 0.100875710000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.084188935000000, 0.100875710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.584188935000000, 0.100875710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.084188935000000, 0.100875710000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.584188935000000, 0.100875710000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.300928760000000, 0.737932090000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.800928760000000, 0.737932090000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.300928760000000, 0.737932090000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.800928760000000, 0.737932090000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.300928760000000, 0.737932090000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.800928760000000, 0.737932090000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 25 coordinates: [ 0.334188935000000, 0.399124290000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.834188935000000, 0.399124290000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.334188935000000, 0.399124290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.834188935000000, 0.399124290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.334188935000000, 0.399124290000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.834188935000000, 0.399124290000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.415811065000000, 0.899124290000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.915811065000000, 0.899124290000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 31 - symbol: K # 33 coordinates: [ 0.415811065000000, 0.899124290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 34 coordinates: [ 0.915811065000000, 0.899124290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 35 coordinates: [ 0.415811065000000, 0.899124290000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 31 - symbol: K # 36 coordinates: [ 0.915811065000000, 0.899124290000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 31 - symbol: K # 37 coordinates: [ 0.449071240000000, 0.237932090000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.949071240000000, 0.237932090000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.449071240000000, 0.237932090000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.949071240000000, 0.237932090000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.449071240000000, 0.237932090000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.949071240000000, 0.237932090000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.199071240000000, 0.262067910000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.699071240000000, 0.262067910000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.199071240000000, 0.262067910000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 46 coordinates: [ 0.699071240000000, 0.262067910000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 47 coordinates: [ 0.199071240000000, 0.262067910000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 48 coordinates: [ 0.699071240000000, 0.262067910000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 49 coordinates: [ 0.050928760000000, 0.762067910000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.550928760000000, 0.762067910000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.050928760000000, 0.762067910000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.550928760000000, 0.762067910000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.050928760000000, 0.762067910000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 49 - symbol: K # 54 coordinates: [ 0.550928760000000, 0.762067910000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 49 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 55 - symbol: K # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 55 - symbol: K # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 55 - symbol: Au # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.324978240000000, 0.145455420000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.824978240000000, 0.145455420000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.324978240000000, 0.145455420000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.824978240000000, 0.145455420000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.324978240000000, 0.145455420000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.824978240000000, 0.145455420000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.175021760000000, 0.854544580000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.675021760000000, 0.854544580000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.175021760000000, 0.854544580000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.675021760000000, 0.854544580000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.175021760000000, 0.854544580000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.675021760000000, 0.854544580000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.074978240000000, 0.354544580000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.574978240000000, 0.354544580000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.074978240000000, 0.354544580000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.574978240000000, 0.354544580000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.074978240000000, 0.354544580000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.574978240000000, 0.354544580000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.425021760000000, 0.645455420000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.925021760000000, 0.645455420000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.425021760000000, 0.645455420000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.925021760000000, 0.645455420000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.425021760000000, 0.645455420000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.925021760000000, 0.645455420000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.340100640000000, 0.390232640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.840100640000000, 0.390232640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.340100640000000, 0.390232640000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.840100640000000, 0.390232640000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.340100640000000, 0.390232640000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.840100640000000, 0.390232640000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.409899360000000, 0.890232640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.909899360000000, 0.890232640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.409899360000000, 0.890232640000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.909899360000000, 0.890232640000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.409899360000000, 0.890232640000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.909899360000000, 0.890232640000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.090100640000000, 0.109767360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.590100640000000, 0.109767360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.090100640000000, 0.109767360000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.590100640000000, 0.109767360000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.090100640000000, 0.109767360000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.590100640000000, 0.109767360000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.159899360000000, 0.609767360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.659899360000000, 0.609767360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.159899360000000, 0.609767360000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 118 coordinates: [ 0.659899360000000, 0.609767360000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 119 coordinates: [ 0.159899360000000, 0.609767360000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 115 - symbol: O # 120 coordinates: [ 0.659899360000000, 0.609767360000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 115born_effective_charge:- # 1 (K) - [ 1.106338850000000, 0.019871900000000, 0.000000000000000 ] - [ 0.004203710000000, 1.112679260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.315259370000000 ]- # 2 (K) - [ 1.106338850000000, -0.019871900000000, 0.000000000000000 ] - [ -0.004203710000000, 1.112679260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.315259370000000 ]- # 3 (K) - [ 1.114730630000000, 0.179168640000000, 0.000000000000000 ] - [ 0.214509200000000, 1.441270200000000, 0.000000000000000 ] - 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