# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5d03823-a5aa-41ab-b1e0-120662efd91e/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 CuI / P-3m1 (164) / materials id 570081](https://mdr.nims.go.jp/datasets/e467fea2-6ce1-49a2-9b62-dabc878b0947) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.050874010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.025437010000000, 3.508159800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.127958200000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593579880000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.406420120000000 ] mass: 63.546000 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765816580000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.234183420000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.246860306573692, 0.142524864812116, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285049728920558, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140292629662166 ] # c*unit_cell: lattice: - [ 4.050874010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.025437010000000, 3.508159800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.127958200000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593579880000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.406420120000000 ] mass: 63.546000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765816580000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.234183420000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 16.203496040000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.101748040000000, 14.032639200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.255916400000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.296789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.796789940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.203210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.703210060000000 ] mass: 63.546000 reduced_to: 33 - symbol: I # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.382908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.882908290000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.117091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.617091710000000 ] mass: 126.904470 reduced_to: 97born_effective_charge:- # 1 (Cu) - [ 1.055382970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.055382970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.741894540000000 ]- # 2 (Cu) - [ 1.055382970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.055382970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.741894540000000 ]- # 3 (I) - [ -1.055382970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.055382970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.741894540000000 ]- # 4 (I) - [ -1.055382970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.055382970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.741894540000000 ]dielectric_constant: - [ 6.715146000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.715145990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.951398690000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0245559100000000, -0.0005009700000000, -0.0161325000000000 ] - [ 0.0012826000000000, -0.0005153100000000, -0.0160658900000000 ] - [ 0.0003897300000000, -0.0000026900000000, -0.0158501600000000 ] - [ 0.0012751800000000, 0.0005058100000000, -0.0156353100000000 ] - [ 0.0000146900000000, -0.0012531700000000, -0.0155639300000000 ] - [ 0.0000135900000000, 0.0012160500000000, -0.0161246600000000 ] - [ 0.0001607300000000, 0.0000497200000000, -0.0158790700000000 ] - [ 0.0001611500000000, -0.0000784000000000, -0.0158122500000000 ] - [ -0.0000141700000000, -0.0002463500000000, -0.0157829300000000 ] - [ 0.0000493300000000, -0.0000141700000000, -0.0158454000000000 ] - [ -0.0000152600000000, 0.0002087000000000, -0.0159074000000000 ] - [ 0.0000493000000000, -0.0000142700000000, -0.0158458600000000 ] - [ 0.0000160200000000, -0.0002294300000000, -0.0157803200000000 ] - [ 0.0001605500000000, -0.0000780900000000, -0.0158835100000000 ] - [ 0.0001614100000000, 0.0000506500000000, -0.0158086000000000 ] - [ 0.0000135200000000, 0.0001959000000000, -0.0159108700000000 ] - 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