# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/983d7ad7-43f7-4376-a32d-d54fb66764a4/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 Sr2I2O / Ibam (72) / materials id 551203](https://mdr.nims.go.jp/datasets/9f0eb1eb-4356-439f-b252-9835a9e43199) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.695504530000000, 6.472494505000000, 3.222717340000000 ] # a - [ 3.695504530000000, -6.472494505000000, 3.222717340000000 ] # b - [ 3.695504530000000, 6.472494505000000, -3.222717340000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.409923250000000, 0.326891700000000, 0.736814950000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.590076750000000, 0.673108300000000, 0.263185050000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.090076750000000, 0.826891700000000, 0.916968450000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.909923250000000, 0.173108300000000, 0.083031550000000 ] mass: 87.620000 - symbol: I # 5 coordinates: [ 0.849733630000000, 0.648027400000000, 0.497761030000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.349733630000000, 0.851972600000000, 0.201706230000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.150266370000000, 0.351972600000000, 0.502238970000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.650266370000000, 0.148027400000000, 0.798293770000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.077249969021024, 0.155148574091205 ] # a* - [ 0.135299522958507, 0.000000000000000, 0.155148574091205 ] # b* - [ 0.135299522958507, 0.077249969021024, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.391009060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.944989010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.445434680000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.826891700000000, 0.909923250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.673108300000000, 0.590076750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.326891700000000, 0.590076750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.173108300000000, 0.909923250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.326891700000000, 0.409923250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.173108300000000, 0.090076750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.826891700000000, 0.090076750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.673108300000000, 0.409923250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: I # 9 coordinates: [ 0.648027400000000, 0.849733630000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.351972600000000, 0.849733630000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.851972600000000, 0.650266370000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.148027400000000, 0.650266370000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.148027400000000, 0.349733630000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.851972600000000, 0.349733630000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.351972600000000, 0.150266370000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 16 coordinates: [ 0.648027400000000, 0.150266370000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 14.782018120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.944989010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.336304040000002 ] # c points: - symbol: Sr # 1 coordinates: [ 0.413445850000000, 0.909923250000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.913445850000000, 0.909923250000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.413445850000000, 0.909923250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.913445850000000, 0.909923250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.413445850000000, 0.909923250000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.913445850000000, 0.909923250000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.336554150000000, 0.590076750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.836554150000000, 0.590076750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.336554150000000, 0.590076750000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.836554150000000, 0.590076750000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 11 coordinates: [ 0.336554150000000, 0.590076750000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.836554150000000, 0.590076750000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 13 coordinates: [ 0.163445850000000, 0.590076750000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.663445850000000, 0.590076750000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.163445850000000, 0.590076750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.663445850000000, 0.590076750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.163445850000000, 0.590076750000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 18 coordinates: [ 0.663445850000000, 0.590076750000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 19 coordinates: [ 0.086554150000000, 0.909923250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.586554150000000, 0.909923250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.086554150000000, 0.909923250000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.586554150000000, 0.909923250000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 23 coordinates: [ 0.086554150000000, 0.909923250000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.586554150000000, 0.909923250000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 25 coordinates: [ 0.163445850000000, 0.409923250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.663445850000000, 0.409923250000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.163445850000000, 0.409923250000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 28 coordinates: [ 0.663445850000000, 0.409923250000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 29 coordinates: [ 0.163445850000000, 0.409923250000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 30 coordinates: [ 0.663445850000000, 0.409923250000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 31 coordinates: [ 0.086554150000000, 0.090076750000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 32 coordinates: [ 0.586554150000000, 0.090076750000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 33 coordinates: [ 0.086554150000000, 0.090076750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 34 coordinates: [ 0.586554150000000, 0.090076750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 35 coordinates: [ 0.086554150000000, 0.090076750000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 36 coordinates: [ 0.586554150000000, 0.090076750000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 37 coordinates: [ 0.413445850000000, 0.090076750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 38 coordinates: [ 0.913445850000000, 0.090076750000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 39 coordinates: [ 0.413445850000000, 0.090076750000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 40 coordinates: [ 0.913445850000000, 0.090076750000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 41 coordinates: [ 0.413445850000000, 0.090076750000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 42 coordinates: [ 0.913445850000000, 0.090076750000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 43 coordinates: [ 0.336554150000000, 0.409923250000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 44 coordinates: [ 0.836554150000000, 0.409923250000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 45 coordinates: [ 0.336554150000000, 0.409923250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 46 coordinates: [ 0.836554150000000, 0.409923250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 47 coordinates: [ 0.336554150000000, 0.409923250000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 48 coordinates: [ 0.836554150000000, 0.409923250000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 19 - symbol: I # 49 coordinates: [ 0.324013700000000, 0.849733630000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.824013700000000, 0.849733630000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.324013700000000, 0.849733630000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.824013700000000, 0.849733630000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.324013700000000, 0.849733630000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.824013700000000, 0.849733630000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.175986300000000, 0.849733630000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.675986300000000, 0.849733630000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.175986300000000, 0.849733630000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.675986300000000, 0.849733630000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.175986300000000, 0.849733630000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.675986300000000, 0.849733630000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.425986300000000, 0.650266370000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.925986300000000, 0.650266370000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.425986300000000, 0.650266370000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.925986300000000, 0.650266370000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.425986300000000, 0.650266370000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.925986300000000, 0.650266370000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.074013700000000, 0.650266370000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.574013700000000, 0.650266370000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.074013700000000, 0.650266370000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.574013700000000, 0.650266370000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.074013700000000, 0.650266370000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.574013700000000, 0.650266370000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.074013700000000, 0.349733630000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 74 coordinates: [ 0.574013700000000, 0.349733630000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 75 coordinates: [ 0.074013700000000, 0.349733630000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 76 coordinates: [ 0.574013700000000, 0.349733630000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 77 coordinates: [ 0.074013700000000, 0.349733630000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 78 coordinates: [ 0.574013700000000, 0.349733630000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 79 coordinates: [ 0.425986300000000, 0.349733630000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 80 coordinates: [ 0.925986300000000, 0.349733630000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 81 coordinates: [ 0.425986300000000, 0.349733630000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 82 coordinates: [ 0.925986300000000, 0.349733630000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 83 coordinates: [ 0.425986300000000, 0.349733630000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 84 coordinates: [ 0.925986300000000, 0.349733630000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 85 coordinates: [ 0.175986300000000, 0.150266370000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 86 coordinates: [ 0.675986300000000, 0.150266370000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 87 coordinates: [ 0.175986300000000, 0.150266370000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 88 coordinates: [ 0.675986300000000, 0.150266370000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 89 coordinates: [ 0.175986300000000, 0.150266370000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 90 coordinates: [ 0.675986300000000, 0.150266370000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 91 coordinates: [ 0.324013700000000, 0.150266370000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 92 coordinates: [ 0.824013700000000, 0.150266370000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 93 coordinates: [ 0.324013700000000, 0.150266370000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 94 coordinates: [ 0.824013700000000, 0.150266370000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 95 coordinates: [ 0.324013700000000, 0.150266370000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 96 coordinates: [ 0.824013700000000, 0.150266370000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 103born_effective_charge:- # 1 (Sr) - [ 2.510042460000000, 0.346005600000000, -0.000000000000000 ] - [ 0.352538330000000, 2.559309120000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.636948270000000 ]- # 2 (Sr) - [ 2.510042460000000, 0.346005600000000, -0.000000000000000 ] - [ 0.352538330000000, 2.559309120000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.636948270000000 ]- # 3 (Sr) - [ 2.510042460000000, -0.346005600000000, 0.000000000000000 ] - [ -0.352538330000000, 2.559309120000000, 0.000000000000000 ] - 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