# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e43ea36c-4253-4683-a167-3f4864dc5fc9/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 LiTlPHO3 / C2 (5) / materials id 772968](https://mdr.nims.go.jp/datasets/b6d88657-77dc-4820-8055-81a069469ac8) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.094479020000000, -2.521416960000000, 0.017512380000000 ] # a - [ 7.094479020000000, 2.521416960000000, 0.017512380000000 ] # b - [ -0.036116600000000, 0.000000000000000, 5.347692970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.197136730000000, 0.298168410000000, 0.816446110000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.701831590000000, 0.802863270000000, 0.183553890000000 ] mass: 6.941000 - symbol: Tl # 3 coordinates: [ 0.072405330000000, 0.108627950000000, 0.251124790000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.891372050000000, 0.927594670000000, 0.748875210000000 ] mass: 204.383300 - symbol: P # 5 coordinates: [ 0.299683460000000, 0.416122400000000, 0.312447740000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.583877600000000, 0.700316540000000, 0.687552260000000 ] mass: 30.973762 - symbol: H # 7 coordinates: [ 0.500639500000000, 0.387350800000000, 0.227076730000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.612649200000000, 0.499360500000000, 0.772923270000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.349765590000000, 0.209044570000000, 0.153515770000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.359820340000000, 0.341944680000000, 0.591846280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.007512140000000, 0.724702300000000, 0.268567620000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.275297700000000, 0.992487860000000, 0.731432380000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.658055320000000, 0.640179660000000, 0.408153720000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.790955430000000, 0.650234410000000, 0.846484230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.070476163670941, -0.198301196482790, 0.000475973364050 ] # a* - [ 0.070476163670941, 0.198301196482790, 0.000475973364050 ] # b* - [ -0.000461584225598, 0.000000000000000, 0.186993407205118 ] # c*unit_cell: lattice: - [ 14.188958039999999, 0.000000000000000, 0.035024760000000 ] # a - [ 0.000000000000000, 5.042833920000000, 0.000000000000000 ] # b - [ -0.036116600000000, 0.000000000000000, 5.347692970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.747652570000000, 0.550515840000000, 0.816446110000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.752347430000000, 0.050515840000000, 0.183553890000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.247652570000000, 0.050515840000000, 0.816446110000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.252347430000000, 0.550515840000000, 0.183553890000000 ] mass: 6.941000 reduced_to: 2 - symbol: Tl # 5 coordinates: [ 0.590516640000000, 0.518111310000000, 0.251124790000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.909483360000000, 0.018111310000000, 0.748875210000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.090516640000000, 0.018111310000000, 0.251124790000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.409483360000000, 0.518111310000000, 0.748875210000000 ] mass: 204.383300 reduced_to: 6 - symbol: P # 9 coordinates: [ 0.857902930000000, 0.558219470000000, 0.312447740000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.642097070000000, 0.058219470000000, 0.687552260000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.357902930000000, 0.058219470000000, 0.312447740000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.142097070000000, 0.558219470000000, 0.687552260000000 ] mass: 30.973762 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.943995150000000, 0.443355650000000, 0.227076730000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.556004850000000, 0.943355650000000, 0.772923270000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.443995150000000, 0.943355650000000, 0.227076730000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.056004850000000, 0.443355650000000, 0.772923270000000 ] mass: 1.007940 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.779405080000000, 0.429639490000000, 0.153515770000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.850882510000000, 0.491062170000000, 0.591846280000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.866107220000000, 0.858595080000000, 0.268567620000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.633892780000000, 0.358595080000000, 0.731432380000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.649117490000000, 0.991062170000000, 0.408153720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.720594920000000, 0.929639490000000, 0.846484230000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.279405080000000, 0.929639490000000, 0.153515770000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.350882510000000, 0.991062170000000, 0.591846280000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.366107220000000, 0.358595080000000, 0.268567620000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.133892780000000, 0.858595080000000, 0.731432380000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 27 coordinates: [ 0.149117490000000, 0.491062170000000, 0.408153720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.220594920000000, 0.429639490000000, 0.846484230000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 14.188958039999999, 0.000000000000000, 0.035024760000000 ] # a - [ 0.000000000000000, 10.085667839999999, 0.000000000000000 ] # b - [ -0.072233200000000, 0.000000000000000, 10.695385940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.747652570000000, 0.275257920000000, 0.408223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.747652570000000, 0.775257920000000, 0.408223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.747652570000000, 0.275257920000000, 0.908223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.747652570000000, 0.775257920000000, 0.908223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.752347430000000, 0.025257920000000, 0.091776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.752347430000000, 0.525257920000000, 0.091776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.752347430000000, 0.025257920000000, 0.591776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.752347430000000, 0.525257920000000, 0.591776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.247652570000000, 0.025257920000000, 0.408223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.247652570000000, 0.525257920000000, 0.408223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.247652570000000, 0.025257920000000, 0.908223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.247652570000000, 0.525257920000000, 0.908223055000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.252347430000000, 0.275257920000000, 0.091776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.252347430000000, 0.775257920000000, 0.091776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.252347430000000, 0.275257920000000, 0.591776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.252347430000000, 0.775257920000000, 0.591776945000000 ] mass: 6.941000 reduced_to: 5 - symbol: Tl # 17 coordinates: [ 0.590516640000000, 0.259055655000000, 0.125562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.590516640000000, 0.759055655000000, 0.125562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 19 coordinates: [ 0.590516640000000, 0.259055655000000, 0.625562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 20 coordinates: [ 0.590516640000000, 0.759055655000000, 0.625562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.909483360000000, 0.009055655000000, 0.374437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.909483360000000, 0.509055655000000, 0.374437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 23 coordinates: [ 0.909483360000000, 0.009055655000000, 0.874437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 24 coordinates: [ 0.909483360000000, 0.509055655000000, 0.874437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 25 coordinates: [ 0.090516640000000, 0.009055655000000, 0.125562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 26 coordinates: [ 0.090516640000000, 0.509055655000000, 0.125562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 27 coordinates: [ 0.090516640000000, 0.009055655000000, 0.625562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 28 coordinates: [ 0.090516640000000, 0.509055655000000, 0.625562395000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 29 coordinates: [ 0.409483360000000, 0.259055655000000, 0.374437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 30 coordinates: [ 0.409483360000000, 0.759055655000000, 0.374437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 31 coordinates: [ 0.409483360000000, 0.259055655000000, 0.874437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 32 coordinates: [ 0.409483360000000, 0.759055655000000, 0.874437605000000 ] mass: 204.383300 reduced_to: 21 - symbol: P # 33 coordinates: [ 0.857902930000000, 0.279109735000000, 0.156223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.857902930000000, 0.779109735000000, 0.156223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.857902930000000, 0.279109735000000, 0.656223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.857902930000000, 0.779109735000000, 0.656223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.642097070000000, 0.029109735000000, 0.343776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.642097070000000, 0.529109735000000, 0.343776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.642097070000000, 0.029109735000000, 0.843776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.642097070000000, 0.529109735000000, 0.843776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.357902930000000, 0.029109735000000, 0.156223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 42 coordinates: [ 0.357902930000000, 0.529109735000000, 0.156223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 43 coordinates: [ 0.357902930000000, 0.029109735000000, 0.656223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 44 coordinates: [ 0.357902930000000, 0.529109735000000, 0.656223870000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 45 coordinates: [ 0.142097070000000, 0.279109735000000, 0.343776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 46 coordinates: [ 0.142097070000000, 0.779109735000000, 0.343776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 47 coordinates: [ 0.142097070000000, 0.279109735000000, 0.843776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 48 coordinates: [ 0.142097070000000, 0.779109735000000, 0.843776130000000 ] mass: 30.973762 reduced_to: 37 - symbol: H # 49 coordinates: [ 0.943995150000000, 0.221677825000000, 0.113538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.943995150000000, 0.721677825000000, 0.113538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.943995150000000, 0.221677825000000, 0.613538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.943995150000000, 0.721677825000000, 0.613538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.556004850000000, 0.471677825000000, 0.386461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.556004850000000, 0.971677825000000, 0.386461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.556004850000000, 0.471677825000000, 0.886461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.556004850000000, 0.971677825000000, 0.886461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.443995150000000, 0.471677825000000, 0.113538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 58 coordinates: [ 0.443995150000000, 0.971677825000000, 0.113538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 59 coordinates: [ 0.443995150000000, 0.471677825000000, 0.613538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 60 coordinates: [ 0.443995150000000, 0.971677825000000, 0.613538365000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 61 coordinates: [ 0.056004850000000, 0.221677825000000, 0.386461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 62 coordinates: [ 0.056004850000000, 0.721677825000000, 0.386461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 63 coordinates: [ 0.056004850000000, 0.221677825000000, 0.886461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 64 coordinates: [ 0.056004850000000, 0.721677825000000, 0.886461635000000 ] mass: 1.007940 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.779405080000000, 0.214819745000000, 0.076757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.779405080000000, 0.714819745000000, 0.076757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.779405080000000, 0.214819745000000, 0.576757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.779405080000000, 0.714819745000000, 0.576757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.850882510000000, 0.245531085000000, 0.295923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.850882510000000, 0.745531085000000, 0.295923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.850882510000000, 0.245531085000000, 0.795923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.850882510000000, 0.745531085000000, 0.795923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.866107220000000, 0.429297540000000, 0.134283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.866107220000000, 0.929297540000000, 0.134283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.866107220000000, 0.429297540000000, 0.634283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.866107220000000, 0.929297540000000, 0.634283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.633892780000000, 0.179297540000000, 0.365716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.633892780000000, 0.679297540000000, 0.365716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.633892780000000, 0.179297540000000, 0.865716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.633892780000000, 0.679297540000000, 0.865716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.649117490000000, 0.495531085000000, 0.204076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.649117490000000, 0.995531085000000, 0.204076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.649117490000000, 0.495531085000000, 0.704076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.649117490000000, 0.995531085000000, 0.704076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.720594920000000, 0.464819745000000, 0.423242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.720594920000000, 0.964819745000000, 0.423242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.720594920000000, 0.464819745000000, 0.923242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.720594920000000, 0.964819745000000, 0.923242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.279405080000000, 0.464819745000000, 0.076757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.279405080000000, 0.964819745000000, 0.076757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.279405080000000, 0.464819745000000, 0.576757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.279405080000000, 0.964819745000000, 0.576757885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.350882510000000, 0.495531085000000, 0.295923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.350882510000000, 0.995531085000000, 0.295923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.350882510000000, 0.495531085000000, 0.795923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.350882510000000, 0.995531085000000, 0.795923140000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.366107220000000, 0.179297540000000, 0.134283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.366107220000000, 0.679297540000000, 0.134283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.366107220000000, 0.179297540000000, 0.634283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.366107220000000, 0.679297540000000, 0.634283810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.133892780000000, 0.429297540000000, 0.365716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.133892780000000, 0.929297540000000, 0.365716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.133892780000000, 0.429297540000000, 0.865716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 104 coordinates: [ 0.133892780000000, 0.929297540000000, 0.865716190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 105 coordinates: [ 0.149117490000000, 0.245531085000000, 0.204076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.149117490000000, 0.745531085000000, 0.204076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.149117490000000, 0.245531085000000, 0.704076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 108 coordinates: [ 0.149117490000000, 0.745531085000000, 0.704076860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 109 coordinates: [ 0.220594920000000, 0.214819745000000, 0.423242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.220594920000000, 0.714819745000000, 0.423242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.220594920000000, 0.214819745000000, 0.923242115000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.220594920000000, 0.714819745000000, 0.923242115000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.112959660000000, 0.009493610000000, -0.014453820000000 ] - [ 0.112372650000000, 1.071313820000000, 0.046979670000000 ] - [ -0.058596600000000, -0.029841420000000, 1.125888050000000 ]- # 2 (Li) - [ 1.112959660000000, -0.009493610000000, -0.014453820000000 ] - [ -0.112372650000000, 1.071313820000000, -0.046979670000000 ] - [ -0.058596600000000, 0.029841420000000, 1.125888050000000 ]- # 3 (Tl) - [ 1.753867210000000, 0.009563500000000, 0.052847580000000 ] - [ 0.064936690000000, 1.846091030000000, 0.009708450000000 ] - [ 0.097047010000000, 0.082299830000000, 1.860008010000000 ]- # 4 (Tl) - [ 1.753867210000000, -0.009563500000000, 0.052847580000000 ] - [ -0.064936690000000, 1.846091030000000, -0.009708450000000 ] - [ 0.097047010000000, -0.082299830000000, 1.860008010000000 ]- # 5 (P) - [ 2.498975580000000, 0.914370410000000, 0.728322030000000 ] - [ 0.249139780000000, 3.077232090000000, -0.262806080000000 ] - [ 0.262459310000000, -0.042551160000000, 2.874448420000000 ]- # 6 (P) - [ 2.498975580000000, -0.914370410000000, 0.728322030000000 ] - [ -0.249139780000000, 3.077232090000001, 0.262806080000000 ] - [ 0.262459310000000, 0.042551160000000, 2.874448420000000 ]- # 7 (H) - [ -0.484395460000000, 0.064965100000000, 0.028732980000000 ] - [ 0.152998280000000, -0.274627980000000, -0.045021790000000 ] - [ 0.105670650000000, -0.053030680000000, -0.225237550000000 ]- # 8 (H) - [ -0.484395460000000, -0.064965100000000, 0.028732980000000 ] - [ -0.152998280000000, -0.274627980000000, 0.045021790000000 ] - [ 0.105670650000000, 0.053030680000000, -0.225237550000000 ]- # 9 (O) - [ -2.485332640000000, -0.461088370000000, -0.582362560000000 ] - [ -0.269298090000000, -1.399562980000000, -0.242092690000000 ] - [ -0.423129140000000, -0.309946670000000, -1.523322980000000 ]- # 10 (O) - [ -1.119946690000000, -0.003238490000000, -0.109145160000000 ] - [ 0.051289950000000, -1.985537370000000, 0.321529350000000 ] - [ 0.059490440000000, 0.451570070000000, -2.173458010000000 ]- # 11 (O) - [ -1.276127650000000, -0.373605540000000, -0.103941060000000 ] - [ -0.128528320000000, -2.334908600000000, 0.258588760000000 ] - [ -0.042941680000000, 0.061481490000000, -1.938325960000000 ]- # 12 (O) - [ -1.276127650000000, 0.373605540000000, -0.103941060000000 ] - [ 0.128528320000000, -2.334908600000000, -0.258588760000000 ] - [ -0.042941680000000, -0.061481490000000, -1.938325960000000 ]- # 13 (O) - [ -1.119946690000000, 0.003238490000000, -0.109145160000000 ] - [ -0.051289950000000, -1.985537370000001, -0.321529350000000 ] - [ 0.059490440000000, -0.451570070000000, -2.173458010000000 ]- # 14 (O) - [ -2.485332640000000, 0.461088370000000, -0.582362560000000 ] - [ 0.269298090000000, -1.399562980000000, 0.242092690000000 ] - [ -0.423129140000000, 0.309946670000000, -1.523322980000000 ]dielectric_constant: - [ 3.632483720000000, 0.000000000000000, 0.064343980000000 ] - [ 0.000000000000000, 3.484382560000000, 0.000000000000000 ] - [ 0.064348330000000, 0.000000000000000, 3.603390020000000 ]displacements:- atom: 1 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ -0.0515962900000000, -0.0024658600000000, 0.0040109600000000 ] - [ -0.0009413000000000, -0.0000104400000000, 0.0000550900000000 ] - [ -0.0009385300000000, -0.0000462000000000, -0.0000970600000000 ] - [ -0.0005030000000000, -0.0000682700000000, 0.0000518900000000 ] - [ -0.0010909800000000, -0.0006143700000000, 0.0000696000000000 ] - [ -0.0010915900000000, 0.0001023700000000, 0.0000458400000000 ] - [ -0.0013369200000000, -0.0006745700000000, -0.0004738200000000 ] - [ -0.0013399400000000, 0.0001101800000000, -0.0004960100000000 ] - [ 0.0004038200000000, -0.0000851100000000, 0.0000712700000000 ] - [ 0.0004041500000000, -0.0001390300000000, 0.0000565900000000 ] - [ 0.0002920400000000, -0.0001064900000000, 0.0000648400000000 ] - [ 0.0002922800000000, -0.0001342800000000, 0.0000615700000000 ] - [ 0.0004949800000000, -0.0001376800000000, -0.0000871100000000 ] - [ 0.0004148100000000, -0.0000997800000000, -0.0000706100000000 ] - [ 0.0004950800000000, -0.0001515800000000, -0.0000824400000000 ] - [ 0.0003955000000000, -0.0000924700000000, -0.0000563300000000 ] - [ 0.0001340000000000, -0.0003468300000000, 0.0030401500000000 ] - [ -0.0000195000000000, 0.0001711300000000, 0.0004746200000000 ] - [ 0.0010438500000000, -0.0000636900000000, -0.0050944700000000 ] - [ -0.0000795100000000, -0.0000444000000000, -0.0003831700000000 ] - [ 0.0003643200000000, -0.0039648100000000, 0.0003696500000000 ] - [ 0.0008347900000000, 0.0046005900000000, -0.0002947600000000 ] - [ -0.0003930600000000, -0.0005036500000000, 0.0000150800000000 ] - [ -0.0004103500000000, 0.0003458800000000, 0.0000657500000000 ] - [ 0.0007730800000000, -0.0002580200000000, -0.0001647900000000 ] - [ 0.0008585800000000, 0.0000391200000000, -0.0001447100000000 ] - [ 0.0006928900000000, -0.0001521600000000, 0.0001000700000000 ] - [ 0.0008073400000000, -0.0000023200000000, 0.0001181300000000 ] - [ 0.0013157400000000, -0.0002771200000000, 0.0002252300000000 ] - [ 0.0004600900000000, -0.0000019700000000, 0.0000500500000000 ] - [ 0.0004052400000000, -0.0001206900000000, 0.0000307700000000 ] - [ 0.0001384900000000, -0.0000804200000000, 0.0000640200000000 ] - [ -0.0000186300000000, 0.0024530900000000, -0.0100948600000000 ] - [ -0.0002194400000000, 0.0003049800000000, -0.0012830400000000 ] - [ 0.0027518000000000, 0.0004781200000000, 0.0058618700000000 ] - [ -0.0003469300000000, 0.0002324200000000, -0.0005422700000000 ] - [ -0.0028093100000000, 0.0119089600000000, 0.0019227800000000 ] - [ 0.0009164900000000, -0.0051697900000000, 0.0015214000000000 ] - [ -0.0013722700000000, 0.0016398600000000, -0.0001388400000000 ] - [ -0.0014463600000000, 0.0008523000000000, -0.0006145000000000 ] - [ 0.0014775800000000, 0.0011749800000000, 0.0002505800000000 ] - [ 0.0014356000000000, 0.0008046000000000, 0.0003233900000000 ] - [ 0.0014168200000000, 0.0013545600000000, -0.0001910400000000 ] - [ 0.0014462900000000, 0.0007617700000000, -0.0001277200000000 ] - [ 0.0010178600000000, 0.0004612400000000, 0.0005485800000000 ] - [ 0.0004724900000000, 0.0003867600000000, 0.0004052500000000 ] - [ 0.0002159800000000, 0.0003993200000000, 0.0005396400000000 ] - [ -0.0000516600000000, 0.0004676100000000, 0.0004876600000000 ] - [ -0.0008704100000000, -0.0002145800000000, 0.0011529500000000 ] - [ -0.0003173100000000, -0.0001479300000000, -0.0001595600000000 ] - [ -0.0001461300000000, -0.0001071300000000, -0.0003707000000000 ] - [ -0.0002570900000000, -0.0001641900000000, -0.0002031500000000 ] - [ 0.0008087100000000, 0.0001080200000000, 0.0002326600000000 ] - [ 0.0003140400000000, -0.0017033200000000, 0.0003135200000000 ] - [ 0.0005973000000000, -0.0001838800000000, 0.0002705300000000 ] - [ 0.0005275000000000, -0.0002410600000000, 0.0002403100000000 ] - [ -0.0005955500000000, -0.0001641800000000, -0.0002216100000000 ] - [ -0.0005677900000000, -0.0001855400000000, -0.0002203600000000 ] - [ -0.0006304500000000, -0.0001503600000000, -0.0001908600000000 ] - [ -0.0005785800000000, -0.0001856100000000, -0.0002082900000000 ] - [ 0.0001444900000000, -0.0002801100000000, 0.0002688900000000 ] - [ 0.0001924000000000, -0.0002432300000000, 0.0002461800000000 ] - [ 0.0002827000000000, -0.0002077400000000, 0.0002056000000000 ] - [ 0.0003296200000000, -0.0001932500000000, 0.0002102400000000 ] - [ 0.0025316100000000, 0.0002659900000000, 0.0036836000000000 ] - [ 0.0004375100000000, -0.0002115600000000, 0.0008960900000000 ] - [ 0.0048135000000000, -0.0010181900000000, 0.0029962100000000 ] - [ 0.0004059900000000, -0.0002223200000000, 0.0009054600000000 ] - [ 0.0146164000000000, -0.0022932100000000, -0.0096568500000000 ] - [ 0.0006859500000000, -0.0005542700000000, 0.0005421500000000 ] - [ -0.0003706400000000, 0.0000363100000000, -0.0015619500000000 ] - [ 0.0000721400000000, -0.0002177100000000, -0.0001577600000000 ] - [ 0.0000454000000000, -0.0020213800000000, 0.0025776600000000 ] - [ 0.0001573400000000, 0.0007049600000000, 0.0007583300000000 ] - [ -0.0004388000000000, -0.0006277000000000, -0.0010905400000000 ] - [ 0.0001890400000000, 0.0007217500000000, 0.0000992300000000 ] - [ 0.0156980800000000, 0.0067173300000000, 0.0032486000000000 ] - [ 0.0002174300000000, 0.0013501800000000, -0.0001776800000000 ] - [ 0.0010758700000000, -0.0004749000000000, 0.0001764100000000 ] - [ 0.0005560500000000, 0.0003126700000000, -0.0001051300000000 ] - [ 0.0007040800000000, 0.0006284700000000, -0.0009921000000000 ] - [ 0.0014926600000000, -0.0029532500000000, -0.0025506700000000 ] - [ 0.0009985100000000, 0.0002620800000000, 0.0007643300000000 ] - [ 0.0009097300000000, -0.0004814200000000, 0.0004902100000000 ] - [ 0.0062303800000000, -0.0022043200000000, -0.0005267500000000 ] - [ 0.0041969400000000, -0.0028966600000000, 0.0006091800000000 ] - [ 0.0017699400000000, -0.0006543000000000, -0.0001966500000000 ] - [ 0.0016366700000000, -0.0006515100000000, -0.0002704000000000 ] - [ -0.0015543700000000, -0.0005114800000000, 0.0002767500000000 ] - [ -0.0015352100000000, -0.0006218400000000, 0.0002523600000000 ] - [ -0.0015111300000000, -0.0004440600000000, 0.0004046900000000 ] - [ -0.0014683500000000, -0.0006316200000000, 0.0003489300000000 ] - [ -0.0008168000000000, 0.0000390400000000, -0.0004923600000000 ] - [ -0.0008186300000000, -0.0003375600000000, -0.0003753200000000 ] - [ -0.0006833400000000, -0.0001143900000000, -0.0001626300000000 ] - [ -0.0006616000000000, -0.0003611500000000, -0.0000848600000000 ] - [ -0.0006861800000000, 0.0000658200000000, 0.0001084700000000 ] - [ -0.0005797900000000, 0.0003594600000000, 0.0001029200000000 ] - [ -0.0008172800000000, -0.0000583300000000, 0.0003632300000000 ] - [ -0.0005603400000000, 0.0003522800000000, 0.0002885600000000 ] - [ -0.0003518500000000, 0.0003368400000000, -0.0003066500000000 ] - [ -0.0003482900000000, 0.0003595400000000, -0.0003040900000000 ] - [ -0.0000937100000000, 0.0004504100000000, -0.0003330100000000 ] - [ -0.0000440600000000, 0.0004075600000000, -0.0003322400000000 ] - [ -0.0002458900000000, -0.0001799000000000, 0.0002722300000000 ] - [ -0.0000496900000000, -0.0002225700000000, 0.0002223800000000 ] - [ -0.0000510400000000, -0.0001935500000000, 0.0001393400000000 ] - [ 0.0000605000000000, -0.0002597300000000, 0.0000949300000000 ] - [ -0.0008042300000000, -0.0001805500000000, -0.0008500600000000 ] - [ -0.0003016100000000, -0.0002148400000000, -0.0007507400000000 ] - [ -0.0001788000000000, -0.0002385900000000, -0.0007148700000000 ] - [ 0.0000700200000000, -0.0002915700000000, -0.0006600600000000 ]- atom: 1 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ 0.0516726300000000, 0.0030615000000000, -0.0028663500000000 ] - [ 0.0008336100000000, -0.0002310600000000, 0.0000785000000000 ] - [ 0.0008386900000000, -0.0001905400000000, 0.0002297100000000 ] - [ 0.0003997400000000, -0.0001686500000000, 0.0000808700000000 ] - [ 0.0011939800000000, 0.0003784100000000, -0.0002021500000000 ] - [ 0.0011939700000000, -0.0003417200000000, -0.0001769200000000 ] - [ 0.0014441700000000, 0.0004485400000000, 0.0003339600000000 ] - [ 0.0014398300000000, -0.0003597900000000, 0.0003513900000000 ] - [ -0.0005062000000000, -0.0001530000000000, 0.0000614200000000 ] - [ -0.0005065300000000, -0.0000959000000000, 0.0000779100000000 ] - [ -0.0003952800000000, -0.0001306000000000, 0.0000685200000000 ] - [ -0.0003954300000000, -0.0001030800000000, 0.0000719800000000 ] - [ -0.0003917700000000, -0.0000996100000000, -0.0000462800000000 ] - [ -0.0003111900000000, -0.0001380300000000, -0.0000622200000000 ] - [ -0.0003910800000000, -0.0000868500000000, -0.0000497700000000 ] - [ -0.0002912700000000, -0.0001466700000000, -0.0000764900000000 ] - [ 0.0002021500000000, 0.0001546100000000, -0.0031453800000000 ] - [ 0.0003530600000000, -0.0003651400000000, -0.0005679400000000 ] - [ -0.0007051600000000, -0.0001291900000000, 0.0050415800000000 ] - [ 0.0004141100000000, -0.0001492700000000, 0.0002835300000000 ] - [ -0.0006995300000000, 0.0037530200000000, -0.0002736200000000 ] - [ -0.0011727300000000, -0.0047580400000000, 0.0003831800000000 ] - [ 0.0000599300000000, 0.0003136700000000, 0.0000800500000000 ] - [ 0.0000774300000000, -0.0005408200000000, 0.0000300300000000 ] - [ -0.0004404700000000, 0.0000658300000000, 0.0000669900000000 ] - [ -0.0005250900000000, -0.0002318600000000, 0.0000468800000000 ] - [ -0.0003600200000000, -0.0000405200000000, -0.0001956900000000 ] - [ -0.0004738700000000, -0.0001899500000000, -0.0002136100000000 ] - [ -0.0016514500000000, 0.0000839200000000, -0.0001303700000000 ] - [ -0.0007901200000000, -0.0001907700000000, 0.0000466000000000 ] - [ -0.0007394200000000, -0.0000718500000000, 0.0000664000000000 ] - [ -0.0004706800000000, -0.0001126400000000, 0.0000329100000000 ] - [ 0.0012383300000000, -0.0010728000000000, 0.0096014300000000 ] - [ 0.0014116900000000, 0.0010923800000000, 0.0007871000000000 ] - [ -0.0016210800000000, 0.0008844600000000, -0.0063380300000000 ] - [ 0.0015371700000000, 0.0011661800000000, 0.0000527400000000 ] - [ 0.0016006800000000, -0.0105058500000000, -0.0014315400000000 ] - [ -0.0020395300000000, 0.0065882400000000, -0.0010119900000000 ] - [ 0.0001819900000000, -0.0002496600000000, 0.0006256600000000 ] - [ 0.0002551300000000, 0.0005464400000000, 0.0011034900000000 ] - [ -0.0002832800000000, 0.0002209500000000, -0.0007393700000000 ] - [ -0.0002411900000000, 0.0005944500000000, -0.0008125600000000 ] - [ -0.0002240900000000, 0.0000393000000000, -0.0002975200000000 ] - [ -0.0002536300000000, 0.0006384000000000, -0.0003609700000000 ] - [ -0.0022068100000000, 0.0009379300000000, -0.0000628300000000 ] - [ -0.0016617800000000, 0.0010105200000000, 0.0000818900000000 ] - [ -0.0014108900000000, 0.0009975500000000, -0.0000505000000000 ] - [ -0.0011415700000000, 0.0009297300000000, 0.0000011800000000 ] - [ 0.0000049600000000, -0.0001605000000000, -0.0015938200000000 ] - [ -0.0005506700000000, -0.0002281900000000, -0.0002648300000000 ] - [ -0.0007127700000000, -0.0002681700000000, -0.0000556300000000 ] - [ -0.0006101100000000, -0.0002123800000000, -0.0002216000000000 ] - [ 0.0000495000000000, -0.0004880100000000, 0.0001915300000000 ] - [ 0.0005554900000000, 0.0013175100000000, 0.0001146000000000 ] - [ 0.0002709800000000, -0.0001926000000000, 0.0001542400000000 ] - [ 0.0003411300000000, -0.0001345800000000, 0.0001844400000000 ] - [ -0.0002724600000000, -0.0002120500000000, -0.0002030700000000 ] - [ -0.0003003400000000, -0.0001903800000000, -0.0002042600000000 ] - [ -0.0002372200000000, -0.0002260200000000, -0.0002339400000000 ] - [ -0.0002897000000000, -0.0001902700000000, -0.0002163700000000 ] - [ 0.0007235400000000, -0.0000966800000000, 0.0001562700000000 ] - [ 0.0006750700000000, -0.0001335800000000, 0.0001786500000000 ] - [ 0.0005865400000000, -0.0001680000000000, 0.0002188300000000 ] - [ 0.0005392300000000, -0.0001828200000000, 0.0002141700000000 ] - [ -0.0038506700000000, -0.0010554100000000, -0.0026187700000000 ] - [ -0.0017573900000000, -0.0005737600000000, 0.0001544900000000 ] - [ -0.0061395100000000, 0.0002249500000000, -0.0019339200000000 ] - [ -0.0017268000000000, -0.0005634900000000, 0.0001447100000000 ] - [ -0.0146688400000000, 0.0017296700000000, 0.0085371000000000 ] - [ -0.0013813000000000, 0.0001365800000000, -0.0009343100000000 ] - [ -0.0003169300000000, -0.0004418500000000, 0.0011827000000000 ] - [ -0.0007734300000000, -0.0001958400000000, -0.0002399200000000 ] - [ -0.0005336000000000, 0.0026289400000000, -0.0020205800000000 ] - [ -0.0006476300000000, -0.0000952700000000, -0.0002085700000000 ] - [ -0.0000366700000000, 0.0012464200000000, 0.0016325800000000 ] - [ -0.0006753000000000, -0.0001149400000000, 0.0004471100000000 ] - [ -0.0160727900000000, -0.0067941600000000, -0.0041105300000000 ] - [ 0.0002533900000000, -0.0007233000000000, -0.0003783100000000 ] - [ -0.0005898800000000, 0.0010904600000000, -0.0007278600000000 ] - [ -0.0000644800000000, 0.0002976400000000, -0.0004408600000000 ] - [ -0.0000168500000000, -0.0010431500000000, 0.0013780000000000 ] - [ -0.0007875100000000, 0.0025513800000000, 0.0029508800000000 ] - [ -0.0003014100000000, -0.0006796200000000, -0.0003642100000000 ] - [ -0.0002120800000000, 0.0000708300000000, -0.0000904200000000 ] - [ -0.0049049700000000, 0.0014037900000000, -0.0005418700000000 ] - [ -0.0028850700000000, 0.0021123900000000, -0.0016665200000000 ] - [ -0.0004510400000000, -0.0001316000000000, -0.0008553000000000 ] - [ -0.0003152200000000, -0.0001341900000000, -0.0007791000000000 ] - [ 0.0002314500000000, -0.0002767800000000, 0.0007719200000000 ] - [ 0.0002131300000000, -0.0001649100000000, 0.0007968000000000 ] - [ 0.0001877900000000, -0.0003452200000000, 0.0006422400000000 ] - [ 0.0001473300000000, -0.0001541400000000, 0.0007021700000000 ] - [ 0.0001137000000000, -0.0004540500000000, 0.0000964200000000 ] - [ 0.0001181100000000, -0.0000740200000000, -0.0000254900000000 ] - [ -0.0000179800000000, -0.0003005100000000, -0.0002343700000000 ] - [ -0.0000397800000000, -0.0000511300000000, -0.0003141600000000 ] - [ 0.0001963100000000, 0.0005445900000000, 0.0004384900000000 ] - [ 0.0000903800000000, 0.0002506600000000, 0.0004433200000000 ] - [ 0.0003289400000000, 0.0006722500000000, 0.0001825400000000 ] - [ 0.0000716600000000, 0.0002556500000000, 0.0002585600000000 ] - [ 0.0008422800000000, 0.0002736600000000, -0.0002385000000000 ] - [ 0.0008360000000000, 0.0002497700000000, -0.0002417400000000 ] - [ 0.0005850900000000, 0.0001614400000000, -0.0002136000000000 ] - [ 0.0005350700000000, 0.0002040900000000, -0.0002142200000000 ] - [ 0.0009473700000000, -0.0002332300000000, 0.0001284700000000 ] - [ 0.0007503000000000, -0.0001917100000000, 0.0001758700000000 ] - [ 0.0007544700000000, -0.0002197000000000, 0.0002575200000000 ] - [ 0.0006407600000000, -0.0001545000000000, 0.0003030300000000 ] - [ 0.0021258100000000, -0.0006043800000000, -0.0001989600000000 ] - [ 0.0016211200000000, -0.0005740400000000, -0.0003006800000000 ] - [ 0.0015038800000000, -0.0005490700000000, -0.0003344700000000 ] - [ 0.0012524400000000, -0.0004966700000000, -0.0003906900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024223400000000, -0.0483170500000000, -0.0009996900000000 ] - [ 0.0000594900000000, 0.0019252300000000, 0.0001981500000000 ] - [ 0.0000226700000000, -0.0003399500000000, 0.0000037700000000 ] - [ -0.0000017100000000, 0.0000514200000000, 0.0000329500000000 ] - [ -0.0001718000000000, 0.0000429700000000, 0.0005645400000000 ] - [ 0.0005507600000000, 0.0000418800000000, -0.0009597800000000 ] - [ -0.0001753500000000, 0.0016528200000000, -0.0025592400000000 ] - [ 0.0006054800000000, 0.0016621600000000, 0.0030398600000000 ] - [ -0.0000722200000000, -0.0001171900000000, 0.0000693400000000 ] - [ -0.0000175200000000, -0.0001175800000000, 0.0000894400000000 ] - [ -0.0000671700000000, -0.0001170600000000, 0.0000767200000000 ] - [ -0.0000393400000000, -0.0001176000000000, 0.0000372600000000 ] - [ 0.0000706200000000, -0.0002058800000000, -0.0000703500000000 ] - [ 0.0000328100000000, -0.0000437500000000, -0.0000799400000000 ] - [ 0.0000840700000000, -0.0001911500000000, -0.0000741600000000 ] - [ 0.0000247100000000, -0.0000520100000000, -0.0000467000000000 ] - [ 0.0001660800000000, -0.0021182200000000, 0.0006697100000000 ] - [ 0.0001549000000000, 0.0013915200000000, -0.0004803500000000 ] - [ 0.0007494200000000, -0.0022486700000000, -0.0006253200000000 ] - [ 0.0001230000000000, 0.0008185500000000, 0.0002471600000000 ] - [ -0.0030051400000000, 0.0023143100000000, 0.0006610800000000 ] - [ 0.0047625700000000, 0.0021631600000000, -0.0010846700000000 ] - [ -0.0002408000000000, 0.0000921000000000, -0.0000241400000000 ] - [ -0.0001176500000000, -0.0002082000000000, 0.0001388600000000 ] - [ -0.0000017700000000, -0.0000662100000000, 0.0000067600000000 ] - [ 0.0003392700000000, -0.0001384700000000, -0.0001845800000000 ] - [ -0.0000219600000000, -0.0000531900000000, -0.0001554800000000 ] - [ 0.0003534700000000, -0.0001153300000000, 0.0001349600000000 ] - [ 0.0002201500000000, -0.0006133000000000, 0.0001172600000000 ] - [ -0.0003872200000000, 0.0002940500000000, 0.0000256800000000 ] - [ -0.0000695300000000, -0.0001785000000000, 0.0000464600000000 ] - [ -0.0002375300000000, -0.0000127100000000, 0.0000238600000000 ] - [ 0.0009411700000000, -0.0016620700000000, 0.0007692500000000 ] - [ 0.0008634800000000, 0.0020205000000000, -0.0007363000000000 ] - [ -0.0017469100000000, -0.0039883500000000, -0.0006058700000000 ] - [ 0.0011745000000000, 0.0020960400000000, 0.0000792200000000 ] - [ 0.0061307700000000, 0.0101025300000000, 0.0051272200000000 ] - [ -0.0110275700000000, 0.0113462300000000, -0.0073705500000000 ] - [ -0.0004528900000000, 0.0007765900000000, 0.0000240900000000 ] - [ -0.0006607700000000, 0.0007708600000000, 0.0005751700000000 ] - [ 0.0006912900000000, 0.0007052100000000, -0.0002488500000000 ] - [ 0.0004125300000000, 0.0007984900000000, -0.0002630700000000 ] - [ 0.0006776700000000, 0.0007302600000000, -0.0003341400000000 ] - [ 0.0004899600000000, 0.0007097700000000, -0.0001415100000000 ] - [ -0.0007139400000000, -0.0001135000000000, 0.0002896600000000 ] - [ -0.0003554300000000, 0.0014035200000000, 0.0001491600000000 ] - [ -0.0006393800000000, 0.0003309700000000, 0.0002008800000000 ] - [ -0.0006467800000000, 0.0009919400000000, 0.0002701800000000 ] - [ -0.0003919100000000, -0.0002165500000000, -0.0004377300000000 ] - [ -0.0004368100000000, -0.0002857100000000, -0.0001906900000000 ] - [ -0.0000619800000000, 0.0001023500000000, -0.0000513400000000 ] - [ -0.0004426600000000, -0.0003118600000000, -0.0002532100000000 ] - [ 0.0017327200000000, -0.0005570600000000, 0.0007073300000000 ] - [ 0.0000056600000000, -0.0006603400000000, 0.0001719100000000 ] - [ 0.0005006900000000, -0.0001866000000000, 0.0001067400000000 ] - [ 0.0003720000000000, -0.0002070300000000, 0.0002781300000000 ] - [ -0.0004289300000000, -0.0002230300000000, -0.0002347600000000 ] - [ -0.0004229800000000, -0.0001780500000000, -0.0001996500000000 ] - [ -0.0004372700000000, -0.0002097200000000, -0.0002137500000000 ] - [ -0.0004327600000000, -0.0001793200000000, -0.0002068500000000 ] - [ 0.0004822700000000, -0.0001180900000000, 0.0001774300000000 ] - [ 0.0003252900000000, -0.0002756100000000, 0.0002616800000000 ] - [ 0.0004555500000000, -0.0001540700000000, 0.0002017300000000 ] - [ 0.0004289600000000, -0.0002124400000000, 0.0002142400000000 ] - [ -0.0004720600000000, 0.0002207800000000, 0.0000848100000000 ] - [ -0.0009687600000000, -0.0009068200000000, 0.0006303100000000 ] - [ -0.0011947200000000, 0.0064089300000000, -0.0037244600000000 ] - [ -0.0011353800000000, -0.0017264100000000, -0.0001144200000000 ] - [ -0.0027375900000000, 0.0041336400000000, 0.0017285000000000 ] - [ -0.0004986800000000, -0.0015959600000000, 0.0001619500000000 ] - [ 0.0005255800000000, 0.0004486700000000, 0.0010691000000000 ] - [ -0.0004886300000000, -0.0005418700000000, -0.0003178300000000 ] - [ -0.0007372800000000, 0.0021720200000000, 0.0001151200000000 ] - [ -0.0002071600000000, -0.0006593000000000, 0.0000902200000000 ] - [ -0.0006046500000000, 0.0026188600000000, -0.0011114500000000 ] - [ -0.0001136500000000, -0.0007259700000000, 0.0006295300000000 ] - [ 0.0057681200000000, 0.0084992500000000, 0.0011978400000000 ] - [ 0.0021752200000000, -0.0046122800000000, 0.0008748200000000 ] - [ 0.0001494800000000, 0.0002312400000000, -0.0002753100000000 ] - [ 0.0002498300000000, 0.0002239800000000, -0.0003133500000000 ] - [ 0.0023443400000000, -0.0010941400000000, 0.0046288500000000 ] - [ -0.0001501500000000, -0.0018290900000000, -0.0023592200000000 ] - [ 0.0008851200000000, 0.0000595400000000, -0.0005726200000000 ] - [ -0.0000899000000000, -0.0004691900000000, 0.0005674100000000 ] - [ -0.0013087800000000, 0.0163497000000000, 0.0020563900000000 ] - [ -0.0002487300000000, -0.0043510500000000, -0.0010411300000000 ] - [ 0.0005523000000000, -0.0002041100000000, -0.0005060900000000 ] - [ 0.0006568000000000, -0.0005561800000000, -0.0005312600000000 ] - [ -0.0006688100000000, -0.0003495100000000, 0.0005755800000000 ] - [ -0.0006169800000000, -0.0004408600000000, 0.0005090400000000 ] - [ -0.0007168500000000, -0.0003382200000000, 0.0005349600000000 ] - [ -0.0006099800000000, -0.0004539900000000, 0.0005060400000000 ] - [ -0.0002161900000000, -0.0000472900000000, -0.0002731400000000 ] - [ -0.0004141500000000, -0.0003282800000000, -0.0001282700000000 ] - [ -0.0003254600000000, -0.0001471500000000, -0.0002855500000000 ] - [ -0.0003673000000000, -0.0002799500000000, -0.0001252400000000 ] - [ -0.0002649700000000, 0.0002796800000000, 0.0002822900000000 ] - [ -0.0002086300000000, 0.0002709900000000, 0.0002610400000000 ] - [ -0.0002867500000000, 0.0002527500000000, 0.0002936400000000 ] - [ -0.0002142900000000, 0.0003218400000000, 0.0002478000000000 ] - [ -0.0000968800000000, 0.0008614700000000, -0.0002191200000000 ] - [ 0.0004691300000000, -0.0001987900000000, -0.0003123900000000 ] - [ 0.0002105000000000, 0.0005757200000000, -0.0002691100000000 ] - [ 0.0003069800000000, 0.0000871500000000, -0.0002763800000000 ] - [ 0.0004047600000000, 0.0000077500000000, 0.0002124200000000 ] - [ 0.0003022000000000, -0.0004053500000000, 0.0002371600000000 ] - [ 0.0003985500000000, -0.0000070100000000, 0.0002351100000000 ] - [ 0.0003507400000000, -0.0004099300000000, 0.0001642100000000 ] - [ 0.0005317300000000, -0.0002203000000000, -0.0005837400000000 ] - [ 0.0006704200000000, -0.0005499900000000, -0.0004951000000000 ] - [ 0.0006328600000000, -0.0003047200000000, -0.0005277900000000 ] - [ 0.0007227200000000, -0.0004942800000000, -0.0004863900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030889700000000, 0.0465118500000000, 0.0010626000000000 ] - [ -0.0001597900000000, -0.0021716100000000, -0.0000654200000000 ] - [ -0.0001227300000000, 0.0001022000000000, 0.0001284000000000 ] - [ -0.0001019800000000, -0.0002862400000000, 0.0000998800000000 ] - [ 0.0002759700000000, -0.0002762900000000, -0.0007005700000000 ] - [ -0.0004448500000000, -0.0002779300000000, 0.0008219800000000 ] - [ 0.0002824600000000, -0.0018962500000000, 0.0024609500000000 ] - [ -0.0005019500000000, -0.0018860200000000, -0.0031501300000000 ] - [ -0.0000296400000000, -0.0001172000000000, 0.0000630000000000 ] - [ -0.0000845700000000, -0.0001172700000000, 0.0000449100000000 ] - [ -0.0000355400000000, -0.0001178300000000, 0.0000561200000000 ] - [ -0.0000634400000000, -0.0001182800000000, 0.0000957500000000 ] - [ 0.0000326400000000, -0.0000304100000000, -0.0000627500000000 ] - [ 0.0000703600000000, -0.0001917400000000, -0.0000533000000000 ] - [ 0.0000194200000000, -0.0000444700000000, -0.0000571000000000 ] - [ 0.0000778200000000, -0.0001841700000000, -0.0000856900000000 ] - [ 0.0001751200000000, 0.0019246200000000, -0.0007567600000000 ] - [ 0.0001767900000000, -0.0015783700000000, 0.0003826500000000 ] - [ -0.0003953400000000, 0.0020589700000000, 0.0005100300000000 ] - [ 0.0002076900000000, -0.0010082600000000, -0.0003393200000000 ] - [ 0.0027037900000000, -0.0025082500000000, -0.0005726000000000 ] - [ -0.0050534300000000, -0.0023479800000000, 0.0011716000000000 ] - [ -0.0000928600000000, -0.0002766600000000, 0.0001201500000000 ] - [ -0.0002148800000000, 0.0000139700000000, -0.0000425400000000 ] - [ 0.0003348000000000, -0.0001217200000000, -0.0001038800000000 ] - [ -0.0000064000000000, -0.0000526800000000, 0.0000877800000000 ] - [ 0.0003551700000000, -0.0001350700000000, 0.0000608000000000 ] - [ -0.0000198000000000, -0.0000751800000000, -0.0002299500000000 ] - [ -0.0005505800000000, 0.0004218600000000, -0.0000206100000000 ] - [ 0.0000541000000000, -0.0004829400000000, 0.0000701700000000 ] - [ -0.0002623700000000, -0.0000116200000000, 0.0000488700000000 ] - [ -0.0000958500000000, -0.0001769300000000, 0.0000719000000000 ] - [ 0.0002454200000000, 0.0030337800000000, -0.0012111400000000 ] - [ 0.0003318000000000, -0.0006205300000000, 0.0002402700000000 ] - [ 0.0028971000000000, 0.0053371900000000, 0.0000712600000000 ] - [ 0.0000242600000000, -0.0006960600000000, -0.0005583300000000 ] - [ -0.0074877100000000, -0.0086966000000000, -0.0047061900000000 ] - [ 0.0098034300000000, -0.0098463200000000, 0.0078632600000000 ] - [ -0.0007398300000000, 0.0006290700000000, 0.0004649000000000 ] - [ -0.0005309300000000, 0.0006247400000000, -0.0000867300000000 ] - [ 0.0005023200000000, 0.0006962900000000, -0.0002385000000000 ] - [ 0.0007800100000000, 0.0005998800000000, -0.0002243800000000 ] - [ 0.0005160400000000, 0.0006713700000000, -0.0001528900000000 ] - [ 0.0007043100000000, 0.0006877900000000, -0.0003452000000000 ] - [ -0.0004806800000000, 0.0015084900000000, 0.0001963600000000 ] - [ -0.0008346300000000, -0.0000065000000000, 0.0003353600000000 ] - [ -0.0005553500000000, 0.0010654200000000, 0.0002869500000000 ] - [ -0.0005467500000000, 0.0004067400000000, 0.0002164700000000 ] - [ -0.0004721200000000, -0.0001579500000000, 0.0000011500000000 ] - [ -0.0004324100000000, -0.0000901200000000, -0.0002319700000000 ] - [ -0.0008024400000000, -0.0004754800000000, -0.0003708000000000 ] - [ -0.0004264700000000, -0.0000640400000000, -0.0001705700000000 ] - [ -0.0008528000000000, 0.0001763500000000, -0.0002792900000000 ] - [ 0.0008661800000000, 0.0002670100000000, 0.0002553800000000 ] - [ 0.0003686000000000, -0.0001892600000000, 0.0003162000000000 ] - [ 0.0004968000000000, -0.0001694300000000, 0.0001450500000000 ] - [ -0.0004395800000000, -0.0001530100000000, -0.0001888600000000 ] - [ -0.0004453400000000, -0.0001980900000000, -0.0002239100000000 ] - [ -0.0004316400000000, -0.0001661300000000, -0.0002096600000000 ] - [ -0.0004359200000000, -0.0001967500000000, -0.0002166500000000 ] - [ 0.0003868700000000, -0.0002573500000000, 0.0002458900000000 ] - [ 0.0005428000000000, -0.0001008200000000, 0.0001622400000000 ] - [ 0.0004138100000000, -0.0002213000000000, 0.0002215600000000 ] - [ 0.0004402200000000, -0.0001634100000000, 0.0002092600000000 ] - [ -0.0008586600000000, -0.0010113000000000, 0.0009511500000000 ] - [ -0.0003558900000000, 0.0001211800000000, 0.0004185100000000 ] - [ -0.0001087800000000, -0.0071580900000000, 0.0048506900000000 ] - [ -0.0001928300000000, 0.0009377200000000, 0.0011559700000000 ] - [ 0.0019796200000000, -0.0044894600000000, -0.0020852900000000 ] - [ -0.0002086600000000, 0.0011834300000000, -0.0005564600000000 ] - [ -0.0012187400000000, -0.0008523100000000, -0.0014512400000000 ] - [ -0.0002189500000000, 0.0001309600000000, -0.0000854800000000 ] - [ 0.0002452900000000, -0.0015403900000000, 0.0004297000000000 ] - [ -0.0002856500000000, 0.0012701800000000, 0.0004611800000000 ] - [ 0.0001098100000000, -0.0019869200000000, 0.0016528800000000 ] - [ -0.0003805200000000, 0.0013370600000000, -0.0000870700000000 ] - [ -0.0056034100000000, -0.0080383500000000, -0.0018453300000000 ] - [ -0.0016951900000000, 0.0052373200000000, -0.0014313600000000 ] - [ 0.0003387100000000, 0.0003750500000000, -0.0002707700000000 ] - [ 0.0002432900000000, 0.0003930800000000, -0.0002329200000000 ] - [ -0.0016263500000000, 0.0006768600000000, -0.0042028400000000 ] - [ 0.0008687300000000, 0.0014042500000000, 0.0027637200000000 ] - [ -0.0001785500000000, -0.0004682000000000, 0.0009684800000000 ] - [ 0.0007954300000000, 0.0000522900000000, -0.0001717900000000 ] - [ 0.0022744000000000, -0.0157812400000000, -0.0030340400000000 ] - [ 0.0016153900000000, 0.0036035900000000, 0.0000083200000000 ] - [ 0.0007658800000000, -0.0005757900000000, -0.0005452300000000 ] - [ 0.0006682500000000, -0.0002350500000000, -0.0005164400000000 ] - [ -0.0006547800000000, -0.0004371200000000, 0.0004727300000000 ] - [ -0.0007070200000000, -0.0003457800000000, 0.0005385000000000 ] - [ -0.0006091500000000, -0.0004495100000000, 0.0005104500000000 ] - [ -0.0007137100000000, -0.0003327000000000, 0.0005432600000000 ] - [ -0.0004898400000000, -0.0003634200000000, -0.0001258500000000 ] - [ -0.0002892200000000, -0.0000843200000000, -0.0002738100000000 ] - [ -0.0003798800000000, -0.0002642700000000, -0.0001141600000000 ] - [ -0.0003381700000000, -0.0001328100000000, -0.0002744900000000 ] - [ -0.0002271700000000, 0.0003308000000000, 0.0002651000000000 ] - [ -0.0002811000000000, 0.0003426400000000, 0.0002858800000000 ] - [ -0.0002069100000000, 0.0003599800000000, 0.0002531100000000 ] - [ -0.0002748400000000, 0.0002911100000000, 0.0002993000000000 ] - [ 0.0005886000000000, -0.0002446700000000, -0.0003262500000000 ] - [ 0.0000178900000000, 0.0008116500000000, -0.0002334300000000 ] - [ 0.0002821300000000, 0.0000392200000000, -0.0002777800000000 ] - [ 0.0001855300000000, 0.0005269800000000, -0.0002700000000000 ] - [ 0.0003015400000000, -0.0004188200000000, 0.0001884800000000 ] - [ 0.0004013000000000, -0.0000069400000000, 0.0001641700000000 ] - [ 0.0003081000000000, -0.0004045900000000, 0.0001637900000000 ] - [ 0.0003529500000000, -0.0000027300000000, 0.0002364900000000 ] - [ 0.0007917400000000, -0.0005631900000000, -0.0004637400000000 ] - [ 0.0006515400000000, -0.0002384700000000, -0.0005557700000000 ] - [ 0.0006920200000000, -0.0004826300000000, -0.0005203400000000 ] - [ 0.0006013900000000, -0.0002933600000000, -0.0005633800000000 ]- atom: 1 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ 0.0033588900000000, -0.0007884200000000, -0.0490283400000000 ] - [ -0.0000575200000000, 0.0000109400000000, -0.0001709800000000 ] - [ -0.0002121900000000, -0.0001802500000000, 0.0015834500000000 ] - [ -0.0000634200000000, -0.0001517500000000, 0.0003253600000000 ] - [ 0.0001682100000000, 0.0007724800000000, 0.0006865900000000 ] - [ 0.0001928500000000, -0.0007495700000000, 0.0006865700000000 ] - [ -0.0003631700000000, -0.0032154200000000, 0.0001483900000000 ] - [ -0.0003457600000000, 0.0024016500000000, 0.0001471900000000 ] - [ -0.0000652500000000, -0.0000983000000000, -0.0000690600000000 ] - [ -0.0000493400000000, -0.0001148200000000, -0.0000683200000000 ] - [ -0.0000599200000000, -0.0001482600000000, 0.0001904100000000 ] - [ -0.0000562200000000, -0.0001081100000000, 0.0001903800000000 ] - [ 0.0000278400000000, -0.0001148100000000, 0.0000635100000000 ] - [ 0.0000451200000000, -0.0001054700000000, 0.0000191600000000 ] - [ 0.0000328200000000, -0.0001116900000000, -0.0002136400000000 ] - [ 0.0000601200000000, -0.0001413100000000, -0.0001577300000000 ] - [ 0.0024661800000000, 0.0001783500000000, 0.0023399200000000 ] - [ 0.0002914300000000, -0.0001135200000000, 0.0002786500000000 ] - [ -0.0050700200000000, -0.0004235800000000, 0.0026962800000000 ] - [ 0.0000229000000000, -0.0001034200000000, -0.0003667000000000 ] - [ -0.0006798500000000, 0.0014126400000000, -0.0019011000000000 ] - [ -0.0007044400000000, -0.0014359600000000, -0.0022404800000000 ] - [ 0.0000357800000000, -0.0006120400000000, 0.0010165400000000 ] - [ -0.0000011900000000, 0.0003638100000000, 0.0015737700000000 ] - [ -0.0000514300000000, 0.0000761000000000, 0.0000884300000000 ] - [ -0.0000917200000000, -0.0002430500000000, 0.0000844500000000 ] - [ 0.0003794600000000, -0.0003074400000000, -0.0001772500000000 ] - [ 0.0005286000000000, 0.0000953500000000, -0.0001366900000000 ] - [ 0.0000181500000000, -0.0001464400000000, -0.0002977300000000 ] - [ -0.0000665200000000, -0.0000363400000000, -0.0000951500000000 ] - [ -0.0002888000000000, -0.0001082400000000, 0.0004324700000000 ] - [ -0.0001716500000000, -0.0001133100000000, 0.0002122300000000 ] - [ -0.0038666400000000, -0.0014274900000000, 0.0110292200000000 ] - [ 0.0005217900000000, 0.0007426300000000, -0.0000568600000000 ] - [ 0.0102433900000000, 0.0050064000000000, 0.0112937300000000 ] - [ 0.0005748900000000, 0.0005740500000000, -0.0003102800000000 ] - [ -0.0001171500000000, 0.0050461100000000, -0.0008784400000000 ] - [ -0.0001636900000000, -0.0025706100000000, -0.0027560000000000 ] - [ -0.0005584000000000, 0.0003383100000000, 0.0017001500000000 ] - [ -0.0005499500000000, 0.0011069200000000, 0.0019146800000000 ] - [ 0.0007746700000000, 0.0006946800000000, -0.0002393500000000 ] - [ 0.0008617000000000, 0.0006021300000000, -0.0002829500000000 ] - [ 0.0004444600000000, 0.0003020200000000, -0.0001420900000000 ] - [ 0.0002097000000000, 0.0009657400000000, -0.0000827700000000 ] - [ -0.0009671100000000, 0.0004993700000000, 0.0000137400000000 ] - [ -0.0008017900000000, 0.0006954900000000, 0.0000809100000000 ] - [ -0.0004451500000000, 0.0008078600000000, 0.0006258700000000 ] - [ -0.0004711200000000, 0.0007412300000000, 0.0005126500000000 ] - [ 0.0000569200000000, -0.0002429500000000, -0.0012524900000000 ] - [ -0.0003959300000000, -0.0002431400000000, -0.0002239500000000 ] - [ -0.0017830400000000, -0.0004716000000000, -0.0007071600000000 ] - [ -0.0004679500000000, -0.0000916100000000, -0.0002012500000000 ] - [ 0.0005015600000000, -0.0001868700000000, 0.0004298300000000 ] - [ 0.0002641400000000, -0.0010145800000000, 0.0001824100000000 ] - [ 0.0004853100000000, -0.0001765600000000, 0.0000730400000000 ] - [ 0.0005036100000000, -0.0001300200000000, 0.0000756900000000 ] - [ -0.0004855000000000, -0.0001576300000000, -0.0001764300000000 ] - [ -0.0004598900000000, -0.0001687400000000, -0.0001893800000000 ] - [ -0.0003377100000000, -0.0002459400000000, -0.0002696100000000 ] - [ -0.0004251400000000, -0.0001783100000000, -0.0002322700000000 ] - [ 0.0004713900000000, -0.0001446300000000, 0.0001683800000000 ] - [ 0.0004625900000000, -0.0001753800000000, 0.0002072800000000 ] - [ 0.0004351800000000, -0.0002006400000000, 0.0002214800000000 ] - [ 0.0004205700000000, -0.0001935300000000, 0.0002054000000000 ] - [ -0.0011532200000000, -0.0006512400000000, -0.0026091600000000 ] - [ -0.0006785800000000, -0.0003058500000000, 0.0002136400000000 ] - [ 0.0016175200000000, -0.0056241600000000, 0.0157496700000000 ] - [ -0.0005432200000000, -0.0005235800000000, 0.0008445600000000 ] - [ -0.0075527000000000, 0.0013014800000000, 0.0100788500000000 ] - [ -0.0003981600000000, -0.0002756500000000, -0.0003312300000000 ] - [ -0.0015990100000000, -0.0004861000000000, -0.0049130100000000 ] - [ -0.0003348500000000, -0.0001801500000000, -0.0002647400000000 ] - [ 0.0005848800000000, 0.0028848400000000, -0.0016663000000000 ] - [ 0.0000398800000000, 0.0000081600000000, 0.0001099400000000 ] - [ -0.0028064000000000, -0.0033888500000000, -0.0017023400000000 ] - [ -0.0007091400000000, 0.0009702200000000, 0.0004296400000000 ] - [ 0.0032977400000000, 0.0019278300000000, 0.0046275600000000 ] - [ 0.0006915800000000, 0.0002774000000000, 0.0002572400000000 ] - [ 0.0003174000000000, 0.0004983500000000, -0.0015276400000000 ] - [ 0.0002959300000000, -0.0000372600000000, -0.0007273400000000 ] - [ -0.0004092200000000, 0.0014528400000000, 0.0011454000000000 ] - [ -0.0000644600000000, -0.0008872500000000, 0.0002714100000000 ] - [ 0.0007750500000000, -0.0009634600000000, -0.0009133500000000 ] - [ 0.0007971100000000, 0.0005130600000000, -0.0007393700000000 ] - [ 0.0006383300000000, 0.0012159000000000, 0.0050094800000000 ] - [ 0.0015658400000000, -0.0008091800000000, 0.0011824200000000 ] - [ 0.0005520800000000, -0.0003042000000000, -0.0014665400000000 ] - [ 0.0003895100000000, -0.0002801900000000, -0.0012494600000000 ] - [ -0.0007059300000000, -0.0004302400000000, 0.0004057600000000 ] - [ -0.0006809000000000, -0.0004298100000000, 0.0004069500000000 ] - [ -0.0006178700000000, -0.0003826700000000, 0.0006420000000000 ] - [ -0.0006167200000000, -0.0002587000000000, 0.0006703800000000 ] - [ -0.0004108100000000, -0.0002147900000000, -0.0001469500000000 ] - [ -0.0004136500000000, -0.0001966200000000, -0.0001515300000000 ] - [ -0.0002770600000000, -0.0002291700000000, -0.0003323600000000 ] - [ -0.0003241500000000, -0.0001185900000000, -0.0003262700000000 ] - [ -0.0004310100000000, 0.0003491900000000, 0.0002462800000000 ] - [ -0.0003306100000000, 0.0004017000000000, 0.0002350200000000 ] - [ 0.0002039500000000, 0.0005348500000000, 0.0002519100000000 ] - [ -0.0001563200000000, 0.0000808200000000, 0.0002948400000000 ] - [ 0.0003347700000000, 0.0004712500000000, -0.0001280100000000 ] - [ 0.0003713800000000, 0.0003426100000000, -0.0001253900000000 ] - [ 0.0002056100000000, 0.0002097000000000, -0.0004254600000000 ] - [ 0.0001978300000000, 0.0002422400000000, -0.0004373100000000 ] - [ 0.0005164500000000, -0.0001699000000000, 0.0002930100000000 ] - [ 0.0004184900000000, -0.0001804000000000, 0.0002992700000000 ] - [ 0.0001944400000000, -0.0002207100000000, -0.0000036500000000 ] - [ 0.0002900500000000, -0.0002737100000000, 0.0000142300000000 ] - [ 0.0008181900000000, -0.0004383200000000, -0.0003103400000000 ] - [ 0.0007379900000000, -0.0004502200000000, -0.0003513400000000 ] - [ 0.0006152400000000, -0.0003524400000000, -0.0007185500000000 ] - [ 0.0005811000000000, -0.0003615700000000, -0.0006856500000000 ]- atom: 1 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ -0.0044454300000000, 0.0012226700000000, 0.0482295700000000 ] - [ -0.0000482900000000, -0.0002504600000000, 0.0003029500000000 ] - [ 0.0001090600000000, -0.0000537800000000, -0.0014515900000000 ] - [ -0.0000398100000000, -0.0000853200000000, -0.0001908200000000 ] - [ -0.0000652900000000, -0.0010160400000000, -0.0008211000000000 ] - [ -0.0000897200000000, 0.0005189100000000, -0.0008219700000000 ] - [ 0.0004663000000000, 0.0029648400000000, -0.0002851000000000 ] - [ 0.0004453000000000, -0.0026162600000000, -0.0002872600000000 ] - [ -0.0000391100000000, -0.0001399200000000, 0.0002012400000000 ] - [ -0.0000540200000000, -0.0001197700000000, 0.0002022600000000 ] - [ -0.0000442200000000, -0.0000894300000000, -0.0000569600000000 ] - [ -0.0000472900000000, -0.0001293500000000, -0.0000564700000000 ] - [ 0.0000747100000000, -0.0001226900000000, -0.0001962000000000 ] - [ 0.0000578400000000, -0.0001319300000000, -0.0001516900000000 ] - [ 0.0000701600000000, -0.0001283900000000, 0.0000821700000000 ] - [ 0.0000429800000000, -0.0000990700000000, 0.0000261500000000 ] - [ -0.0021573400000000, -0.0003766700000000, -0.0024452800000000 ] - [ 0.0000423600000000, -0.0000761300000000, -0.0003704400000000 ] - [ 0.0053560000000000, 0.0002271300000000, -0.0027798700000000 ] - [ 0.0003108100000000, -0.0000891100000000, 0.0002648800000000 ] - [ 0.0003362800000000, -0.0015954800000000, 0.0019989600000000 ] - [ 0.0003522900000000, 0.0012302200000000, 0.0023435000000000 ] - [ -0.0003672400000000, 0.0004183300000000, -0.0009190500000000 ] - [ -0.0003300500000000, -0.0005550500000000, -0.0014734000000000 ] - [ 0.0003836000000000, -0.0002677900000000, -0.0001840800000000 ] - [ 0.0004249900000000, 0.0000509900000000, -0.0001793600000000 ] - [ -0.0000460200000000, 0.0001143400000000, 0.0000798300000000 ] - [ -0.0001938000000000, -0.0002865400000000, 0.0000389000000000 ] - [ -0.0003482300000000, -0.0000462600000000, 0.0003939000000000 ] - [ -0.0002645700000000, -0.0001561400000000, 0.0001914300000000 ] - [ -0.0000466500000000, -0.0000839900000000, -0.0003353600000000 ] - [ -0.0001619500000000, -0.0000793300000000, -0.0001153100000000 ] - [ 0.0051850000000000, 0.0028045600000000, -0.0115443600000000 ] - [ 0.0006711400000000, 0.0006548200000000, -0.0004247100000000 ] - [ -0.0090184900000000, -0.0036597600000000, -0.0116892500000000 ] - [ 0.0006153600000000, 0.0008228300000000, -0.0001827200000000 ] - [ -0.0010770200000000, -0.0036159300000000, 0.0014030000000000 ] - [ -0.0009947700000000, 0.0039391600000000, 0.0033270300000000 ] - [ -0.0006341500000000, 0.0010527700000000, -0.0012098100000000 ] - [ -0.0006441500000000, 0.0002960400000000, -0.0014208600000000 ] - [ 0.0004183400000000, 0.0006997900000000, -0.0002465900000000 ] - [ 0.0003302100000000, 0.0007966800000000, -0.0002025100000000 ] - [ 0.0007475100000000, 0.0010908900000000, -0.0003474300000000 ] - [ 0.0009814500000000, 0.0004345700000000, -0.0004072300000000 ] - [ -0.0002265900000000, 0.0008990000000000, 0.0004752400000000 ] - [ -0.0003929600000000, 0.0007012100000000, 0.0004081800000000 ] - [ -0.0007483400000000, 0.0005902600000000, -0.0001362000000000 ] - [ -0.0007215700000000, 0.0006563700000000, -0.0000240800000000 ] - [ -0.0009224300000000, -0.0001317100000000, 0.0008079300000000 ] - [ -0.0004724700000000, -0.0001330600000000, -0.0002012100000000 ] - [ 0.0009060000000000, 0.0000948100000000, 0.0002761100000000 ] - [ -0.0004004700000000, -0.0002842400000000, -0.0002230000000000 ] - [ 0.0003624000000000, -0.0001880300000000, -0.0000103600000000 ] - [ 0.0006028300000000, 0.0006278200000000, 0.0002427700000000 ] - [ 0.0003834000000000, -0.0002000600000000, 0.0003507400000000 ] - [ 0.0003651000000000, -0.0002456500000000, 0.0003482800000000 ] - [ -0.0003825300000000, -0.0002190600000000, -0.0002484800000000 ] - [ -0.0004084400000000, -0.0002073800000000, -0.0002353300000000 ] - [ -0.0005302400000000, -0.0001308400000000, -0.0001551500000000 ] - [ -0.0004436700000000, -0.0001976800000000, -0.0001922400000000 ] - [ 0.0003970300000000, -0.0002316700000000, 0.0002557100000000 ] - [ 0.0004063600000000, -0.0002007200000000, 0.0002167400000000 ] - [ 0.0004335600000000, -0.0001755100000000, 0.0002028800000000 ] - [ 0.0004478700000000, -0.0001827800000000, 0.0002189200000000 ] - [ -0.0001896000000000, -0.0001373600000000, 0.0036683700000000 ] - [ -0.0006447900000000, -0.0004823200000000, 0.0008324500000000 ] - [ -0.0025567100000000, 0.0044412400000000, -0.0135198400000000 ] - [ -0.0007780900000000, -0.0002635100000000, 0.0002092500000000 ] - [ 0.0073813400000000, -0.0018154100000000, -0.0108469100000000 ] - [ -0.0003029500000000, -0.0001365700000000, -0.0000711500000000 ] - [ 0.0009057600000000, 0.0000853600000000, 0.0045299400000000 ] - [ -0.0003676200000000, -0.0002338800000000, -0.0001303800000000 ] - [ -0.0010872000000000, -0.0022729400000000, 0.0022123800000000 ] - [ -0.0005321900000000, 0.0006025000000000, 0.0004334600000000 ] - [ 0.0022956600000000, 0.0039816900000000, 0.0022349200000000 ] - [ 0.0002188700000000, -0.0003589000000000, 0.0001187700000000 ] - [ -0.0027986300000000, -0.0013217200000000, -0.0051355000000000 ] - [ -0.0002133200000000, 0.0003486700000000, -0.0008180500000000 ] - [ 0.0001729300000000, 0.0001142000000000, 0.0009793200000000 ] - [ 0.0001966200000000, 0.0006440300000000, 0.0001800300000000 ] - [ 0.0011217700000000, -0.0018846400000000, -0.0007695800000000 ] - [ 0.0007734400000000, 0.0004680200000000, 0.0001055400000000 ] - [ -0.0000698200000000, 0.0005438300000000, 0.0013068100000000 ] - [ -0.0000948500000000, -0.0009215700000000, 0.0011361900000000 ] - [ 0.0007044800000000, -0.0020729700000000, -0.0060767200000000 ] - [ -0.0002423700000000, 0.0000064300000000, -0.0022303000000000 ] - [ 0.0007674400000000, -0.0004840700000000, 0.0004146100000000 ] - [ 0.0009317700000000, -0.0005049100000000, 0.0001988400000000 ] - [ -0.0006157900000000, -0.0003577100000000, 0.0006424100000000 ] - [ -0.0006403700000000, -0.0003563200000000, 0.0006419600000000 ] - [ -0.0007054300000000, -0.0004055000000000, 0.0004055400000000 ] - [ -0.0007039700000000, -0.0005262800000000, 0.0003818900000000 ] - [ -0.0002937200000000, -0.0001989600000000, -0.0002504700000000 ] - [ -0.0002878100000000, -0.0002160500000000, -0.0002502400000000 ] - [ -0.0004246400000000, -0.0001863900000000, -0.0000634600000000 ] - [ -0.0003777600000000, -0.0002940100000000, -0.0000718100000000 ] - [ -0.0000576600000000, 0.0002608600000000, 0.0002986700000000 ] - [ -0.0001586000000000, 0.0002079800000000, 0.0003101900000000 ] - [ -0.0006911800000000, 0.0000784900000000, 0.0002953600000000 ] - [ -0.0003323900000000, 0.0005257700000000, 0.0002530600000000 ] - [ 0.0001592100000000, 0.0001395700000000, -0.0004176000000000 ] - [ 0.0001184100000000, 0.0002667700000000, -0.0004207600000000 ] - [ 0.0002851700000000, 0.0003995800000000, -0.0001214100000000 ] - [ 0.0002924300000000, 0.0003677400000000, -0.0001095300000000 ] - [ 0.0001861800000000, -0.0002439300000000, 0.0001040800000000 ] - [ 0.0002831200000000, -0.0002345800000000, 0.0000964300000000 ] - [ 0.0005076500000000, -0.0001932200000000, 0.0004000800000000 ] - [ 0.0004107900000000, -0.0001410100000000, 0.0003828700000000 ] - [ 0.0005029800000000, -0.0003472500000000, -0.0007384100000000 ] - [ 0.0005833400000000, -0.0003397100000000, -0.0006997400000000 ] - [ 0.0007086500000000, -0.0004347600000000, -0.0003319300000000 ] - [ 0.0007404800000000, -0.0004262900000000, -0.0003660100000000 ]- atom: 17 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ -0.0000954600000000, -0.0001211100000000, 0.0023908500000000 ] - [ -0.0002414200000000, -0.0001296400000000, 0.0001901000000000 ] - [ 0.0008173900000000, 0.0004574000000000, -0.0051600400000000 ] - [ -0.0003010800000000, -0.0001614400000000, -0.0000789800000000 ] - [ 0.0010502300000000, -0.0050476000000000, -0.0005955000000000 ] - [ 0.0005767900000000, 0.0027425500000000, -0.0005730900000000 ] - [ -0.0001950700000000, -0.0001672100000000, 0.0000965900000000 ] - [ -0.0001780200000000, -0.0000450900000000, 0.0001339500000000 ] - [ 0.0006389300000000, 0.0000552000000000, -0.0001834300000000 ] - [ 0.0005541200000000, -0.0002851100000000, -0.0001434000000000 ] - [ 0.0005871800000000, 0.0000671600000000, 0.0004298500000000 ] - [ 0.0004745400000000, -0.0003068700000000, 0.0002819100000000 ] - [ 0.0015285800000000, -0.0005024300000000, 0.0001245900000000 ] - [ 0.0006766300000000, 0.0000999200000000, 0.0000359300000000 ] - [ 0.0006246100000000, -0.0002145100000000, -0.0001825800000000 ] - [ 0.0003575800000000, -0.0000470200000000, -0.0000700200000000 ] - [ -0.0237284300000000, 0.0006468400000000, -0.0024716000000000 ] - [ -0.0010391900000000, 0.0000463900000000, -0.0004319700000000 ] - [ -0.0008725100000000, -0.0000999700000000, 0.0001610500000000 ] - [ -0.0004297900000000, -0.0000368200000000, 0.0000288400000000 ] - [ 0.0004139800000000, -0.0010750300000000, 0.0007962700000000 ] - [ 0.0004134100000000, 0.0007676400000000, 0.0010265000000000 ] - [ 0.0004138600000000, -0.0007959900000000, -0.0006935400000000 ] - [ 0.0004128100000000, 0.0004274100000000, -0.0006545000000000 ] - [ 0.0015816000000000, -0.0002052600000000, -0.0000229300000000 ] - [ 0.0015831900000000, 0.0000118300000000, 0.0000080700000000 ] - [ 0.0008777300000000, -0.0000235400000000, -0.0000175400000000 ] - [ 0.0008780100000000, -0.0001540800000000, 0.0000157200000000 ] - [ 0.0015816000000000, -0.0002737300000000, -0.0032006000000000 ] - [ -0.0005836400000000, 0.0000702300000000, -0.0004979900000000 ] - [ 0.0019042000000000, -0.0004729600000000, 0.0034633100000000 ] - [ -0.0003908800000000, -0.0000234600000000, 0.0002795400000000 ] - [ 0.0135647400000000, 0.0075548800000000, 0.0078622700000000 ] - [ 0.0007145200000000, 0.0001885600000000, -0.0003554600000000 ] - [ 0.0006961300000000, 0.0006433200000000, -0.0009800500000000 ] - [ 0.0006164400000000, 0.0004831400000000, -0.0005929900000000 ] - [ -0.0022863200000000, -0.0018201300000000, 0.0027900100000000 ] - [ -0.0026336900000000, 0.0026829300000000, 0.0036674300000000 ] - [ -0.0029645400000000, 0.0011775300000000, -0.0011790900000000 ] - [ -0.0049663300000000, 0.0013908200000000, -0.0011052000000000 ] - [ 0.0036945800000000, 0.0069970500000000, -0.0013207200000000 ] - [ 0.0049421600000000, -0.0020752600000000, -0.0010242500000000 ] - [ 0.0007685600000000, 0.0023709000000000, 0.0002427400000000 ] - [ 0.0005599400000000, 0.0003582200000000, 0.0007144600000000 ] - [ 0.0012514700000000, 0.0000003800000000, 0.0007700100000000 ] - [ 0.0004575000000000, 0.0005386400000000, 0.0003246800000000 ] - [ 0.0011321300000000, -0.0000133200000000, 0.0009143800000000 ] - [ 0.0003986100000000, 0.0004876800000000, 0.0004842000000000 ] - [ -0.0020093100000000, -0.0005690500000000, -0.0007842000000000 ] - [ -0.0004711500000000, -0.0000250700000000, -0.0001587300000000 ] - [ -0.0004709300000000, -0.0001411900000000, -0.0000483800000000 ] - [ -0.0004310900000000, -0.0001456500000000, -0.0001584600000000 ] - [ 0.0010088300000000, -0.0000603700000000, -0.0002806000000000 ] - [ 0.0008084200000000, 0.0001903000000000, -0.0000739100000000 ] - [ 0.0012508300000000, -0.0000442200000000, 0.0001582700000000 ] - [ 0.0008607500000000, -0.0000376100000000, 0.0001292700000000 ] - [ -0.0014223000000000, -0.0000713900000000, 0.0002154200000000 ] - [ -0.0008029800000000, -0.0005634400000000, -0.0001749500000000 ] - [ -0.0004759100000000, -0.0001997300000000, -0.0003048400000000 ] - [ -0.0003912800000000, -0.0003484600000000, -0.0003007000000000 ] - [ 0.0000901200000000, -0.0002240100000000, 0.0002536800000000 ] - [ 0.0002473500000000, -0.0002518900000000, 0.0002659000000000 ] - [ 0.0001001300000000, -0.0002122500000000, 0.0001903000000000 ] - [ 0.0002552500000000, -0.0002389400000000, 0.0002430800000000 ] - [ -0.0014007600000000, -0.0030207300000000, -0.0024302700000000 ] - [ -0.0002205200000000, -0.0006127000000000, 0.0006412000000000 ] - [ -0.0000420700000000, -0.0002721200000000, 0.0003750200000000 ] - [ -0.0002988600000000, -0.0004116500000000, 0.0004670600000000 ] - [ -0.0027623500000000, -0.0003779800000000, -0.0039777800000000 ] - [ -0.0002858000000000, -0.0001602800000000, -0.0002334700000000 ] - [ -0.0007502400000000, -0.0001690000000000, 0.0008207900000000 ] - [ -0.0002748200000000, -0.0002295900000000, 0.0000486400000000 ] - [ -0.0029230100000000, -0.0034275000000000, -0.0007071900000000 ] - [ -0.0008838900000000, 0.0012202300000000, 0.0001586800000000 ] - [ -0.0003150100000000, 0.0002907600000000, 0.0003610900000000 ] - [ -0.0002415000000000, 0.0004440100000000, 0.0003422400000000 ] - [ 0.0036097600000000, 0.0001264200000000, 0.0011110600000000 ] - [ 0.0007899600000000, -0.0004379400000000, -0.0009048000000000 ] - [ 0.0033322300000000, -0.0005590800000000, -0.0020397600000000 ] - [ 0.0013659000000000, 0.0001369500000000, -0.0000033000000000 ] - [ 0.0051686500000000, 0.0037235000000000, 0.0007870200000000 ] - [ 0.0036848100000000, -0.0007375900000000, 0.0005760400000000 ] - [ 0.0014183400000000, -0.0001523300000000, 0.0004657700000000 ] - [ 0.0008534700000000, -0.0004799400000000, 0.0002464000000000 ] - [ 0.0014263700000000, -0.0012475800000000, -0.0012380000000000 ] - [ 0.0010066800000000, -0.0002900600000000, -0.0007548900000000 ] - [ 0.0027209900000000, -0.0022561400000000, 0.0017906700000000 ] - [ 0.0019303900000000, 0.0000006800000000, 0.0009196000000000 ] - [ -0.0029878500000000, 0.0000346400000000, 0.0001729000000000 ] - [ -0.0029393900000000, -0.0021014900000000, -0.0002217500000000 ] - [ -0.0012813600000000, -0.0002082800000000, 0.0005172700000000 ] - [ -0.0014067700000000, -0.0008473700000000, 0.0003687300000000 ] - [ -0.0014612100000000, 0.0006586800000000, 0.0006794000000000 ] - [ -0.0009783300000000, -0.0017873700000000, 0.0012801100000000 ] - [ -0.0006449100000000, 0.0006882800000000, -0.0009094400000000 ] - [ -0.0005160900000000, -0.0009757300000000, -0.0005305700000000 ] - [ -0.0014888000000000, -0.0020137400000000, 0.0008921800000000 ] - [ -0.0008111800000000, 0.0020145400000000, 0.0003202300000000 ] - [ -0.0005455700000000, -0.0009950900000000, 0.0001190600000000 ] - [ -0.0001805400000000, 0.0006214200000000, 0.0000434600000000 ] - [ -0.0005016400000000, 0.0005959800000000, -0.0003271600000000 ] - [ -0.0004284000000000, 0.0003086400000000, -0.0003238300000000 ] - [ -0.0004755800000000, 0.0006396300000000, -0.0003862600000000 ] - [ -0.0003975900000000, 0.0003546700000000, -0.0003550000000000 ] - [ -0.0008363700000000, -0.0001321800000000, 0.0001710700000000 ] - [ -0.0002828000000000, -0.0002950000000000, 0.0001971000000000 ] - [ -0.0002669800000000, -0.0001684500000000, 0.0000452600000000 ] - [ -0.0000377000000000, -0.0002366300000000, 0.0001526400000000 ] - [ -0.0011754700000000, -0.0000454500000000, -0.0008674200000000 ] - [ -0.0000377200000000, -0.0001831900000000, -0.0006626800000000 ] - [ -0.0011432400000000, -0.0000339900000000, -0.0011878300000000 ] - [ -0.0000673100000000, -0.0002189300000000, -0.0008782600000000 ]- atom: 17 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ -0.0000300800000000, -0.0001167300000000, -0.0022467300000000 ] - [ 0.0001292300000000, -0.0001055500000000, -0.0000588600000000 ] - [ -0.0009311400000000, -0.0006854000000000, 0.0052422900000000 ] - [ 0.0001927200000000, -0.0000781100000000, 0.0002128800000000 ] - [ -0.0009584900000000, 0.0047625100000000, 0.0004591900000000 ] - [ -0.0004913200000000, -0.0029626300000000, 0.0004446700000000 ] - [ 0.0002924400000000, -0.0000703300000000, -0.0002362100000000 ] - [ 0.0002763000000000, -0.0001933700000000, -0.0002710900000000 ] - [ -0.0007444300000000, -0.0002910800000000, 0.0003205400000000 ] - [ -0.0006587000000000, 0.0000499300000000, 0.0002795700000000 ] - [ -0.0006927000000000, -0.0003073100000000, -0.0003016200000000 ] - [ -0.0005786500000000, 0.0000708400000000, -0.0001505300000000 ] - [ -0.0014384500000000, 0.0002694800000000, -0.0002608900000000 ] - [ -0.0005743900000000, -0.0003415700000000, -0.0001702000000000 ] - [ -0.0005206200000000, -0.0000217300000000, 0.0000500200000000 ] - [ -0.0002523000000000, -0.0001906500000000, -0.0000642300000000 ] - [ 0.0236325400000000, -0.0007916600000000, 0.0024356700000000 ] - [ 0.0013806700000000, -0.0002420500000000, 0.0003459400000000 ] - [ 0.0012106100000000, -0.0000972700000000, -0.0002632100000000 ] - [ 0.0007657800000000, -0.0001553200000000, -0.0001297200000000 ] - [ -0.0007547400000000, 0.0008733000000000, -0.0006945700000000 ] - [ -0.0007541400000000, -0.0009537700000000, -0.0009231300000000 ] - [ -0.0007501300000000, 0.0005982300000000, 0.0007858800000000 ] - [ -0.0007510400000000, -0.0006169100000000, 0.0007461800000000 ] - [ -0.0012537000000000, 0.0000105000000000, -0.0000737900000000 ] - [ -0.0012518300000000, -0.0002029400000000, -0.0001046500000000 ] - [ -0.0005468200000000, -0.0001705400000000, -0.0000796200000000 ] - [ -0.0005463400000000, -0.0000379600000000, -0.0001130100000000 ] - [ -0.0019137200000000, 0.0000847200000000, 0.0033453900000000 ] - [ 0.0002621300000000, -0.0002663500000000, 0.0005994200000000 ] - [ -0.0022498100000000, 0.0002841200000000, -0.0034162200000000 ] - [ 0.0000655800000000, -0.0001709400000000, -0.0001840000000000 ] - [ -0.0122136200000000, -0.0061218300000000, -0.0083050500000000 ] - [ 0.0004640000000000, 0.0012018000000000, -0.0001337100000000 ] - [ 0.0004865600000000, 0.0007524000000000, 0.0004834300000000 ] - [ 0.0005676000000000, 0.0009114900000000, 0.0000991900000000 ] - [ 0.0010627400000000, 0.0032860200000000, -0.0023419700000000 ] - [ 0.0014310200000000, -0.0013046600000000, -0.0032682000000000 ] - [ 0.0017574100000000, 0.0002621400000000, 0.0016706300000000 ] - [ 0.0037715100000000, -0.0000032200000000, 0.0016035600000000 ] - [ -0.0025255800000000, -0.0056841300000000, 0.0008521300000000 ] - [ -0.0037715900000000, 0.0035047400000000, 0.0005465000000000 ] - [ 0.0004311000000000, -0.0009832700000000, -0.0007342900000000 ] - [ 0.0006414500000000, 0.0010439100000000, -0.0012110800000000 ] - [ -0.0024466400000000, 0.0014016000000000, -0.0002760100000000 ] - [ -0.0016510100000000, 0.0008564000000000, 0.0001686400000000 ] - [ -0.0023298300000000, 0.0014151500000000, -0.0004315600000000 ] - [ -0.0015928600000000, 0.0009075900000000, 0.0000028900000000 ] - [ 0.0011443000000000, 0.0001921200000000, 0.0003601300000000 ] - [ -0.0003948400000000, -0.0003504800000000, -0.0002667000000000 ] - [ -0.0003956900000000, -0.0002352600000000, -0.0003758300000000 ] - [ -0.0004355100000000, -0.0002304300000000, -0.0002664900000000 ] - [ -0.0001409400000000, -0.0003147600000000, 0.0007126500000000 ] - [ 0.0000553600000000, -0.0005730000000000, 0.0005015100000000 ] - [ -0.0003795700000000, -0.0003322800000000, 0.0002673700000000 ] - [ 0.0000076400000000, -0.0003423300000000, 0.0002959900000000 ] - [ 0.0005580400000000, -0.0002992300000000, -0.0006432300000000 ] - [ -0.0000641300000000, 0.0001952000000000, -0.0002500900000000 ] - [ -0.0003935200000000, -0.0001759000000000, -0.0001191300000000 ] - [ -0.0004786700000000, -0.0000261300000000, -0.0001233800000000 ] - [ 0.0007784400000000, -0.0001522500000000, 0.0001704600000000 ] - [ 0.0006210500000000, -0.0001237700000000, 0.0001582100000000 ] - [ 0.0007689700000000, -0.0001640300000000, 0.0002350400000000 ] - [ 0.0006130700000000, -0.0001368000000000, 0.0001814600000000 ] - [ 0.0004747400000000, 0.0021603700000000, 0.0034062900000000 ] - [ -0.0010887400000000, -0.0001695300000000, 0.0004088500000000 ] - [ -0.0012666700000000, -0.0005103400000000, 0.0006814700000000 ] - [ -0.0010164400000000, -0.0003744900000000, 0.0005864300000000 ] - [ 0.0020404800000000, -0.0000380700000000, 0.0035461400000000 ] - [ -0.0004065300000000, -0.0002532000000000, -0.0001645500000000 ] - [ 0.0000516600000000, -0.0002451000000000, -0.0012094600000000 ] - [ -0.0004218100000000, -0.0001841600000000, -0.0004437800000000 ] - [ 0.0024123700000000, 0.0040080200000000, 0.0012443200000000 ] - [ 0.0003969800000000, -0.0006010200000000, 0.0003857900000000 ] - [ -0.0001698400000000, 0.0003187400000000, 0.0001874200000000 ] - [ -0.0002422600000000, 0.0001665500000000, 0.0002064000000000 ] - [ -0.0031214100000000, 0.0004379600000000, -0.0015992000000000 ] - [ -0.0003052100000000, 0.0010726800000000, 0.0003843600000000 ] - [ -0.0028492500000000, 0.0011439700000000, 0.0014580600000000 ] - [ -0.0008734600000000, 0.0004767200000000, -0.0005434000000000 ] - [ -0.0044677200000000, -0.0040285900000000, -0.0003221800000000 ] - [ -0.0029685100000000, 0.0002647300000000, -0.0001502700000000 ] - [ -0.0007146300000000, -0.0002603800000000, -0.0000706800000000 ] - [ -0.0001503500000000, 0.0000534900000000, 0.0001443700000000 ] - [ -0.0000831800000000, 0.0004552200000000, 0.0002062100000000 ] - [ 0.0003417100000000, -0.0005155200000000, -0.0002800300000000 ] - [ -0.0013751800000000, 0.0014781100000000, -0.0028543800000000 ] - [ -0.0005929200000000, -0.0007912000000000, -0.0019648600000000 ] - [ 0.0016715200000000, -0.0008295300000000, 0.0008763100000000 ] - [ 0.0016294200000000, 0.0013326700000000, 0.0012759200000000 ] - [ -0.0000432200000000, -0.0005815500000000, 0.0005307300000000 ] - [ 0.0000850100000000, 0.0000628800000000, 0.0006823400000000 ] - [ 0.0007628400000000, -0.0010792000000000, -0.0010848700000000 ] - [ 0.0002791800000000, 0.0013929100000000, -0.0016997500000000 ] - [ -0.0000572400000000, -0.0011096000000000, 0.0005191600000000 ] - [ -0.0001873200000000, 0.0005679900000000, 0.0001358000000000 ] - [ 0.0009648900000000, 0.0026379800000000, -0.0003531900000000 ] - [ 0.0003197400000000, -0.0014157400000000, 0.0002244000000000 ] - [ 0.0000539800000000, 0.0016144700000000, 0.0004300200000000 ] - [ -0.0003131100000000, -0.0000155900000000, 0.0005047900000000 ] - [ 0.0009950800000000, 0.0000120100000000, -0.0002202300000000 ] - [ 0.0009196600000000, 0.0003018700000000, -0.0002239000000000 ] - [ 0.0009693500000000, -0.0000313800000000, -0.0001577800000000 ] - [ 0.0008897300000000, 0.0002575500000000, -0.0001893600000000 ] - [ 0.0015428100000000, -0.0002828700000000, 0.0002236500000000 ] - [ 0.0009853000000000, -0.0001192100000000, 0.0001962500000000 ] - [ 0.0009697700000000, -0.0002452500000000, 0.0003555700000000 ] - [ 0.0007389400000000, -0.0001769900000000, 0.0002456300000000 ] - [ 0.0024960900000000, -0.0007407800000000, -0.0001848500000000 ] - [ 0.0013550900000000, -0.0006042500000000, -0.0003902300000000 ] - [ 0.0024710000000000, -0.0007553100000000, 0.0001429300000000 ] - [ 0.0013869200000000, -0.0005682500000000, -0.0001710600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003036200000000, -0.0021414500000000, 0.0003400700000000 ] - [ 0.0002197300000000, 0.0013704600000000, 0.0000520200000000 ] - [ -0.0000315100000000, -0.0022778100000000, -0.0002457300000000 ] - [ 0.0000015900000000, 0.0007989100000000, 0.0000577200000000 ] - [ -0.0046060300000000, 0.0021394400000000, 0.0012254800000000 ] - [ 0.0039383200000000, 0.0023029600000000, -0.0015540600000000 ] - [ -0.0003910800000000, -0.0002241700000000, -0.0005273400000000 ] - [ 0.0004596900000000, 0.0000690000000000, 0.0004554300000000 ] - [ 0.0000856600000000, -0.0001579200000000, -0.0000791500000000 ] - [ -0.0002140700000000, -0.0000887600000000, 0.0002381900000000 ] - [ 0.0000429800000000, -0.0001347600000000, 0.0002579600000000 ] - [ -0.0001062600000000, -0.0000758400000000, -0.0001457200000000 ] - [ 0.0002358400000000, -0.0006359100000000, -0.0000168100000000 ] - [ -0.0000432200000000, 0.0002733000000000, -0.0001269500000000 ] - [ 0.0000774400000000, -0.0001998600000000, -0.0000528500000000 ] - [ 0.0000349900000000, -0.0000336900000000, -0.0000489700000000 ] - [ 0.0007153800000000, -0.0226845600000000, -0.0000454000000000 ] - [ 0.0003084700000000, 0.0060030800000000, -0.0000189800000000 ] - [ 0.0001636800000000, -0.0015380000000000, 0.0000082200000000 ] - [ 0.0002248000000000, 0.0011511900000000, 0.0002283700000000 ] - [ -0.0010245500000000, -0.0000676000000000, -0.0000358900000000 ] - [ 0.0008123100000000, -0.0000730300000000, 0.0001680200000000 ] - [ -0.0006895500000000, -0.0000606900000000, 0.0002453300000000 ] - [ 0.0005335400000000, -0.0000651000000000, -0.0001837700000000 ] - [ 0.0002755100000000, -0.0000696700000000, -0.0000974500000000 ] - [ 0.0000593800000000, -0.0000721600000000, -0.0000011500000000 ] - [ 0.0001100900000000, -0.0000953800000000, -0.0000639700000000 ] - [ 0.0002415800000000, -0.0000968000000000, -0.0000210900000000 ] - [ 0.0000201700000000, -0.0016199700000000, -0.0001857100000000 ] - [ -0.0003394900000000, 0.0008837500000000, 0.0001019600000000 ] - [ 0.0002241800000000, -0.0010050600000000, 0.0003919200000000 ] - [ -0.0002429200000000, 0.0003836200000000, -0.0000268300000000 ] - [ 0.0000422100000000, -0.0027947700000000, -0.0014078200000000 ] - [ 0.0010776800000000, 0.0027351300000000, -0.0000888800000000 ] - [ 0.0002854400000000, -0.0003439800000000, -0.0002302700000000 ] - [ 0.0008034400000000, 0.0015861300000000, -0.0002535300000000 ] - [ -0.0030073500000000, 0.0035095000000000, -0.0161120500000000 ] - [ 0.0006352000000000, 0.0075278000000000, 0.0174591800000000 ] - [ -0.0013867700000000, 0.0034859600000000, 0.0039751100000000 ] - [ -0.0012291700000000, 0.0035879900000000, -0.0034369400000000 ] - [ 0.0038485000000000, 0.0011127900000000, -0.0011272000000000 ] - [ -0.0035369000000000, 0.0029474700000000, 0.0007915700000000 ] - [ 0.0008326600000000, 0.0005223700000000, -0.0002497900000000 ] - [ 0.0003862300000000, 0.0008554300000000, -0.0000724300000000 ] - [ -0.0005945900000000, 0.0002121500000000, 0.0001522200000000 ] - [ -0.0006160900000000, 0.0011843900000000, 0.0002492800000000 ] - [ -0.0005112500000000, 0.0002295300000000, 0.0002997700000000 ] - [ -0.0006004700000000, 0.0010847900000000, 0.0002372300000000 ] - [ -0.0002336900000000, -0.0000172300000000, -0.0000576900000000 ] - [ -0.0004589700000000, -0.0003489700000000, -0.0002377900000000 ] - [ -0.0004040100000000, -0.0001122500000000, -0.0002017700000000 ] - [ -0.0004439800000000, -0.0002550700000000, -0.0002267300000000 ] - [ 0.0006623400000000, -0.0005016700000000, -0.0012221900000000 ] - [ 0.0000825000000000, -0.0002126300000000, 0.0013116200000000 ] - [ -0.0000045900000000, -0.0004920800000000, 0.0004639100000000 ] - [ 0.0005941600000000, -0.0002495300000000, 0.0000196500000000 ] - [ 0.0000265000000000, -0.0003608400000000, -0.0007344100000000 ] - [ -0.0010000100000000, 0.0001140300000000, 0.0000188300000000 ] - [ -0.0004054600000000, -0.0002344600000000, -0.0002194900000000 ] - [ -0.0004625600000000, -0.0001481900000000, -0.0002116400000000 ] - [ 0.0004568700000000, -0.0001514400000000, 0.0002157100000000 ] - [ 0.0004171600000000, -0.0002276900000000, 0.0002240300000000 ] - [ 0.0004359700000000, -0.0001515600000000, 0.0001946400000000 ] - [ 0.0004148300000000, -0.0002219300000000, 0.0002251800000000 ] - [ -0.0002107600000000, 0.0032366200000000, 0.0013183500000000 ] - [ -0.0013939800000000, -0.0019357800000000, 0.0005053800000000 ] - [ -0.0002277500000000, 0.0003137200000000, 0.0007497600000000 ] - [ -0.0009575200000000, -0.0010531200000000, 0.0003150400000000 ] - [ -0.0000462500000000, 0.0008941300000000, 0.0000070600000000 ] - [ -0.0005723200000000, -0.0010463700000000, -0.0001228400000000 ] - [ -0.0001662600000000, 0.0003163000000000, -0.0002672800000000 ] - [ -0.0004206200000000, -0.0006842700000000, -0.0001601800000000 ] - [ -0.0012434200000000, 0.0020899900000000, 0.0004641800000000 ] - [ 0.0004505300000000, -0.0009197800000000, 0.0002216600000000 ] - [ -0.0004158600000000, 0.0009428200000000, 0.0001486700000000 ] - [ -0.0000747700000000, -0.0002563500000000, 0.0003916000000000 ] - [ -0.0001900600000000, 0.0043447500000000, 0.0003775000000000 ] - [ 0.0004018400000000, -0.0047740000000000, -0.0033571000000000 ] - [ 0.0000835100000000, 0.0009110300000000, -0.0014047400000000 ] - [ 0.0003845500000000, -0.0013515700000000, -0.0000165800000000 ] - [ 0.0041789500000000, 0.0040342200000000, -0.0033837200000000 ] - [ -0.0005722300000000, -0.0023047000000000, 0.0047522400000000 ] - [ 0.0005786000000000, -0.0001200200000000, 0.0018031500000000 ] - [ 0.0003579800000000, -0.0009965400000000, -0.0012560100000000 ] - [ -0.0018007900000000, 0.0002329100000000, -0.0046080700000000 ] - [ 0.0030751500000000, -0.0014150400000000, 0.0030266000000000 ] - [ -0.0001110500000000, -0.0015013300000000, 0.0023962400000000 ] - [ 0.0015664500000000, -0.0015399900000000, -0.0017299700000000 ] - [ 0.0007769800000000, -0.0003066000000000, 0.0008400000000000 ] - [ -0.0018050500000000, -0.0007647000000000, 0.0002727400000000 ] - [ -0.0006262900000000, -0.0003465300000000, 0.0004889400000000 ] - [ -0.0007390300000000, -0.0004535100000000, 0.0004992500000000 ] - [ 0.0006409300000000, -0.0002948200000000, -0.0013261600000000 ] - [ -0.0010390200000000, -0.0004188100000000, 0.0008861000000000 ] - [ -0.0003128700000000, -0.0000323800000000, -0.0003422600000000 ] - [ -0.0004174300000000, -0.0002322100000000, -0.0001770500000000 ] - [ -0.0007376600000000, 0.0010776300000000, 0.0004996900000000 ] - [ 0.0003098000000000, -0.0010043000000000, 0.0001527200000000 ] - [ -0.0002982900000000, 0.0004024100000000, 0.0001756000000000 ] - [ -0.0002077000000000, 0.0002532000000000, 0.0002162400000000 ] - [ 0.0002217700000000, 0.0006396000000000, -0.0002811000000000 ] - [ 0.0002689700000000, -0.0000169400000000, -0.0002578800000000 ] - [ 0.0001744900000000, 0.0006159700000000, -0.0002068600000000 ] - [ 0.0002687500000000, 0.0000349600000000, -0.0003388300000000 ] - [ 0.0002894600000000, 0.0000651300000000, 0.0002605700000000 ] - [ 0.0003844000000000, -0.0004732900000000, 0.0001689600000000 ] - [ 0.0003363100000000, -0.0000541700000000, 0.0001854900000000 ] - [ 0.0003479600000000, -0.0003518100000000, 0.0001878500000000 ] - [ 0.0006308700000000, -0.0002414200000000, -0.0004997400000000 ] - [ 0.0007708000000000, -0.0005772200000000, -0.0005256900000000 ] - [ 0.0004678300000000, -0.0001776700000000, -0.0006430700000000 ] - [ 0.0007212700000000, -0.0005888500000000, -0.0004465900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001977000000000, 0.0018933600000000, -0.0002110600000000 ] - [ -0.0003166900000000, -0.0016061800000000, 0.0000861400000000 ] - [ -0.0000988400000000, 0.0020243900000000, 0.0004051900000000 ] - [ -0.0001030600000000, -0.0010337200000000, 0.0000718600000000 ] - [ 0.0047590300000000, -0.0023768900000000, -0.0013782000000000 ] - [ -0.0037861600000000, -0.0025257800000000, 0.0014019000000000 ] - [ 0.0004938500000000, -0.0000103800000000, 0.0003973200000000 ] - [ -0.0003535200000000, -0.0003056800000000, -0.0005819300000000 ] - [ -0.0001874600000000, -0.0000780300000000, 0.0002125500000000 ] - [ 0.0001102100000000, -0.0001498300000000, -0.0001030700000000 ] - [ -0.0001442600000000, -0.0000997200000000, -0.0001246200000000 ] - [ 0.0000038200000000, -0.0001638700000000, 0.0002778000000000 ] - [ -0.0001251200000000, 0.0003927700000000, -0.0001187800000000 ] - [ 0.0001457800000000, -0.0005096000000000, -0.0000068400000000 ] - [ 0.0000294600000000, -0.0000390100000000, -0.0000786600000000 ] - [ 0.0000679800000000, -0.0002030400000000, -0.0000831800000000 ] - [ -0.0007202200000000, 0.0222477200000000, -0.0003814300000000 ] - [ 0.0000192600000000, -0.0061893700000000, -0.0000896100000000 ] - [ 0.0001659600000000, 0.0013358600000000, -0.0000932900000000 ] - [ 0.0001067900000000, -0.0013373300000000, -0.0003182500000000 ] - [ 0.0006971800000000, -0.0001195200000000, 0.0001333100000000 ] - [ -0.0011345000000000, -0.0001248200000000, -0.0000714300000000 ] - [ 0.0003567700000000, -0.0001268500000000, -0.0001474400000000 ] - [ -0.0008613500000000, -0.0001314000000000, 0.0002799800000000 ] - [ 0.0000598000000000, -0.0001204900000000, -0.0000001800000000 ] - [ 0.0002745300000000, -0.0001230500000000, -0.0000959100000000 ] - [ 0.0002251900000000, -0.0000960000000000, -0.0000319300000000 ] - [ 0.0000939800000000, -0.0000973000000000, -0.0000747500000000 ] - [ -0.0003385200000000, 0.0014205100000000, 0.0002648200000000 ] - [ -0.0000019100000000, -0.0010736400000000, -0.0000037500000000 ] - [ -0.0005305200000000, 0.0008059100000000, -0.0002708100000000 ] - [ -0.0000950700000000, -0.0005744400000000, 0.0001196000000000 ] - [ 0.0011062500000000, 0.0041366500000000, 0.0008740100000000 ] - [ 0.0001307200000000, -0.0013296900000000, -0.0003961300000000 ] - [ 0.0009070700000000, 0.0017337200000000, -0.0002534600000000 ] - [ 0.0003943000000000, -0.0001832800000000, -0.0002321700000000 ] - [ 0.0018373000000000, -0.0020581100000000, 0.0168146200000000 ] - [ -0.0017975800000000, -0.0060493400000000, -0.0167932500000000 ] - [ 0.0001842300000000, -0.0019993600000000, -0.0035061900000000 ] - [ 0.0000276900000000, -0.0021901300000000, 0.0038997300000000 ] - [ -0.0026765800000000, 0.0003488000000000, 0.0006315700000000 ] - [ 0.0047026000000000, -0.0015447900000000, -0.0012799700000000 ] - [ 0.0003602700000000, 0.0008920700000000, -0.0002356100000000 ] - [ 0.0008033300000000, 0.0005351000000000, -0.0004047900000000 ] - [ -0.0005930800000000, 0.0011794300000000, 0.0003364300000000 ] - [ -0.0005753000000000, 0.0002160600000000, 0.0002370800000000 ] - [ -0.0006727800000000, 0.0011594000000000, 0.0001962000000000 ] - [ -0.0005903600000000, 0.0003151000000000, 0.0002505100000000 ] - [ -0.0006258300000000, -0.0003529200000000, -0.0003614600000000 ] - [ -0.0004119700000000, -0.0000269600000000, -0.0001869500000000 ] - [ -0.0004641800000000, -0.0002632400000000, -0.0002233300000000 ] - [ -0.0004254300000000, -0.0001210600000000, -0.0001978600000000 ] - [ 0.0002097100000000, 0.0001226200000000, 0.0016276000000000 ] - [ 0.0007867600000000, -0.0001697900000000, -0.0008996700000000 ] - [ 0.0008736300000000, 0.0001169500000000, -0.0000397100000000 ] - [ 0.0002710700000000, -0.0001336900000000, 0.0004074200000000 ] - [ -0.0009031900000000, -0.0000101400000000, 0.0003069300000000 ] - [ 0.0001386000000000, -0.0004981100000000, -0.0004464000000000 ] - [ -0.0004629300000000, -0.0001415600000000, -0.0002059400000000 ] - [ -0.0004050200000000, -0.0002294500000000, -0.0002136100000000 ] - [ 0.0004107100000000, -0.0002242400000000, 0.0002089100000000 ] - [ 0.0004514400000000, -0.0001489900000000, 0.0002009300000000 ] - [ 0.0004310000000000, -0.0002237500000000, 0.0002293600000000 ] - [ 0.0004536700000000, -0.0001545500000000, 0.0001995900000000 ] - [ -0.0010610700000000, -0.0040066500000000, -0.0002487900000000 ] - [ 0.0000566800000000, 0.0011402900000000, 0.0005437700000000 ] - [ -0.0010905000000000, -0.0010983100000000, 0.0002976500000000 ] - [ -0.0003705400000000, 0.0002628300000000, 0.0007287800000000 ] - [ -0.0006499700000000, -0.0013025600000000, -0.0003870800000000 ] - [ -0.0001359100000000, 0.0006305800000000, -0.0002769400000000 ] - [ -0.0005305000000000, -0.0007267300000000, -0.0001370500000000 ] - [ -0.0002838200000000, 0.0002696700000000, -0.0002384800000000 ] - [ 0.0007475500000000, -0.0014550500000000, 0.0000880300000000 ] - [ -0.0009489800000000, 0.0015216700000000, 0.0003266400000000 ] - [ -0.0000753300000000, -0.0003303600000000, 0.0003958600000000 ] - [ -0.0004161100000000, 0.0008618200000000, 0.0001536000000000 ] - [ 0.0006966600000000, -0.0037999800000000, -0.0009038300000000 ] - [ 0.0000844700000000, 0.0053591100000000, 0.0027884500000000 ] - [ 0.0004261000000000, -0.0003551200000000, 0.0007907600000000 ] - [ 0.0001076400000000, 0.0019665800000000, -0.0005213800000000 ] - [ -0.0032992300000000, -0.0040556300000000, 0.0039047600000000 ] - [ 0.0013367500000000, 0.0017101500000000, -0.0043477900000000 ] - [ 0.0001265700000000, -0.0002887100000000, -0.0013978400000000 ] - [ 0.0003432800000000, 0.0005558000000000, 0.0016399700000000 ] - [ 0.0030950900000000, -0.0010135300000000, 0.0035131300000000 ] - [ -0.0017640600000000, 0.0006138600000000, -0.0041081400000000 ] - [ 0.0014296900000000, 0.0007290400000000, -0.0034298900000000 ] - [ -0.0002387800000000, 0.0007336200000000, 0.0007007500000000 ] - [ -0.0020942000000000, -0.0004763100000000, 0.0002136800000000 ] - [ 0.0004842200000000, -0.0000365000000000, 0.0007745800000000 ] - [ -0.0006986300000000, -0.0004392100000000, 0.0005569200000000 ] - [ -0.0005855500000000, -0.0003378400000000, 0.0005490800000000 ] - [ -0.0013367800000000, -0.0001144900000000, 0.0009268800000000 ] - [ 0.0003458400000000, -0.0000085000000000, -0.0012785700000000 ] - [ -0.0003899200000000, -0.0003673100000000, -0.0000637900000000 ] - [ -0.0002845300000000, -0.0001917400000000, -0.0002238800000000 ] - [ 0.0002154500000000, -0.0005040900000000, 0.0000586000000000 ] - [ -0.0007932800000000, 0.0016211100000000, 0.0003946500000000 ] - [ -0.0001941600000000, 0.0001947800000000, 0.0003633300000000 ] - [ -0.0002777200000000, 0.0003618700000000, 0.0003273100000000 ] - [ 0.0002674600000000, -0.0000254700000000, -0.0002649200000000 ] - [ 0.0002180400000000, 0.0006241100000000, -0.0002884400000000 ] - [ 0.0003133600000000, -0.0000013100000000, -0.0003398700000000 ] - [ 0.0002199200000000, 0.0005739000000000, -0.0002078100000000 ] - [ 0.0004093400000000, -0.0004772300000000, 0.0001386300000000 ] - [ 0.0003157800000000, 0.0000580500000000, 0.0002292500000000 ] - [ 0.0003626100000000, -0.0003585100000000, 0.0002098400000000 ] - [ 0.0003513600000000, -0.0000631600000000, 0.0002105600000000 ] - [ 0.0006841900000000, -0.0005423200000000, -0.0005510600000000 ] - [ 0.0005530900000000, -0.0002122100000000, -0.0005265100000000 ] - [ 0.0008409700000000, -0.0006081100000000, -0.0004090500000000 ] - [ 0.0006012700000000, -0.0001992400000000, -0.0006041300000000 ]- atom: 17 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ 0.0030518000000000, 0.0005997700000000, 0.0024708700000000 ] - [ 0.0004699100000000, -0.0005525200000000, 0.0003910200000000 ] - [ -0.0050980500000000, -0.0006843600000000, 0.0028007400000000 ] - [ -0.0003806200000000, 0.0001724100000000, -0.0002499900000000 ] - [ -0.0002916100000000, 0.0010532400000000, -0.0023516800000000 ] - [ 0.0003665200000000, -0.0007620900000000, -0.0020044300000000 ] - [ 0.0000712100000000, -0.0002102100000000, 0.0014555500000000 ] - [ 0.0000195500000000, -0.0000462800000000, 0.0008974800000000 ] - [ -0.0001509000000000, -0.0002549500000000, 0.0001970400000000 ] - [ -0.0001705600000000, -0.0000615800000000, 0.0002014400000000 ] - [ 0.0001101200000000, 0.0000629000000000, -0.0000222400000000 ] - [ 0.0000931000000000, -0.0002256600000000, -0.0000618500000000 ] - [ 0.0002236100000000, -0.0001847900000000, -0.0004132700000000 ] - [ 0.0000506500000000, -0.0000974400000000, -0.0002104500000000 ] - [ 0.0000300500000000, -0.0001175800000000, 0.0003173900000000 ] - [ 0.0000648800000000, -0.0000955500000000, 0.0000952800000000 ] - [ -0.0021945600000000, 0.0001558900000000, -0.0217979700000000 ] - [ -0.0002101600000000, -0.0000682600000000, -0.0017809700000000 ] - [ 0.0003723300000000, -0.0000412900000000, 0.0044351700000000 ] - [ 0.0002449900000000, 0.0001732300000000, 0.0013928500000000 ] - [ 0.0008065500000000, -0.0002093100000000, 0.0000569500000000 ] - [ 0.0005744500000000, -0.0000177700000000, 0.0000546800000000 ] - [ -0.0008672200000000, 0.0001404900000000, 0.0001283900000000 ] - [ -0.0009078100000000, -0.0002960700000000, 0.0001280000000000 ] - [ 0.0002157100000000, -0.0000476800000000, -0.0003075100000000 ] - [ 0.0001846800000000, -0.0001459300000000, -0.0003078300000000 ] - [ 0.0002264500000000, -0.0000699100000000, 0.0002041700000000 ] - [ 0.0001931000000000, -0.0001116800000000, 0.0002038000000000 ] - [ -0.0034682100000000, 0.0001345400000000, 0.0007733000000000 ] - [ -0.0007137300000000, -0.0001513900000000, 0.0001319000000000 ] - [ 0.0032292000000000, -0.0004231000000000, 0.0023058800000000 ] - [ 0.0000648100000000, -0.0000244900000000, -0.0000683600000000 ] - [ -0.0001848500000000, -0.0008147600000000, -0.0049849800000000 ] - [ 0.0008931100000000, 0.0008517400000000, -0.0010953500000000 ] - [ 0.0009924300000000, 0.0007203800000000, 0.0015830800000000 ] - [ 0.0007776500000000, 0.0007080800000000, 0.0007671400000000 ] - [ 0.0036821300000000, -0.0175149900000000, 0.0019177300000000 ] - [ 0.0013447200000000, 0.0066940700000000, 0.0055293000000000 ] - [ -0.0029250400000000, 0.0113283200000000, 0.0039972600000000 ] - [ -0.0008665500000000, -0.0031155300000000, 0.0038815300000000 ] - [ 0.0005693400000000, 0.0015738600000000, -0.0018939500000000 ] - [ 0.0009637400000000, 0.0003707100000000, -0.0019970100000000 ] - [ 0.0006683900000000, 0.0007688500000000, 0.0007842800000000 ] - [ 0.0006094200000000, 0.0005708800000000, 0.0012944300000000 ] - [ -0.0008834300000000, 0.0011063700000000, -0.0004828500000000 ] - [ -0.0005671800000000, 0.0007498100000000, -0.0000043600000000 ] - [ -0.0001997600000000, 0.0002912900000000, 0.0009242300000000 ] - [ -0.0005835500000000, 0.0006768300000000, 0.0004237000000000 ] - [ -0.0000376900000000, 0.0000160000000000, 0.0001785300000000 ] - [ -0.0005048800000000, -0.0001724800000000, -0.0001426400000000 ] - [ -0.0004506800000000, -0.0002152900000000, -0.0003802800000000 ] - [ -0.0004345600000000, -0.0002031900000000, -0.0002808600000000 ] - [ 0.0000856000000000, -0.0005877600000000, -0.0000183100000000 ] - [ 0.0006325500000000, 0.0012411800000000, 0.0002736100000000 ] - [ 0.0011576400000000, 0.0001794700000000, -0.0001257700000000 ] - [ 0.0004605900000000, -0.0010013300000000, 0.0000749500000000 ] - [ -0.0006976700000000, -0.0001389200000000, -0.0001130300000000 ] - [ -0.0005159900000000, -0.0001801100000000, -0.0001188200000000 ] - [ -0.0003748100000000, -0.0002053900000000, -0.0003048100000000 ] - [ -0.0003714600000000, -0.0002290700000000, -0.0002709000000000 ] - [ 0.0005228200000000, -0.0002345500000000, 0.0003126500000000 ] - [ 0.0004312600000000, -0.0002048000000000, 0.0002511200000000 ] - [ 0.0003271900000000, -0.0001490600000000, 0.0001469300000000 ] - [ 0.0004376600000000, -0.0001828500000000, 0.0001863700000000 ] - [ 0.0007972200000000, 0.0003811500000000, 0.0046117000000000 ] - [ -0.0008367200000000, -0.0004547000000000, 0.0012605200000000 ] - [ -0.0012951500000000, -0.0006132100000000, -0.0009961900000000 ] - [ -0.0008994400000000, -0.0004398000000000, -0.0002176800000000 ] - [ -0.0017481900000000, -0.0002076800000000, 0.0018225500000000 ] - [ -0.0007736700000000, -0.0002057500000000, 0.0003564200000000 ] - [ 0.0004174300000000, -0.0001164200000000, -0.0014455100000000 ] - [ -0.0001427900000000, -0.0001651200000000, -0.0007991000000000 ] - [ -0.0001333400000000, 0.0008741800000000, 0.0013218100000000 ] - [ -0.0003974100000000, 0.0000931900000000, 0.0008212500000000 ] - [ -0.0003606800000000, 0.0003374000000000, -0.0003293300000000 ] - [ -0.0002947500000000, 0.0003320800000000, -0.0002833300000000 ] - [ 0.0022879300000000, 0.0050177300000000, 0.0025442800000000 ] - [ 0.0002057200000000, -0.0016859200000000, -0.0010946500000000 ] - [ -0.0007789200000000, -0.0036393900000000, -0.0022483500000000 ] - [ 0.0001061800000000, 0.0021689500000000, -0.0005586100000000 ] - [ 0.0014644200000000, 0.0008133100000000, 0.0020527100000000 ] - [ 0.0002318700000000, 0.0016225600000000, 0.0050374000000000 ] - [ 0.0005339200000000, -0.0001773700000000, -0.0020055600000000 ] - [ 0.0009177200000000, -0.0027521200000000, -0.0033478800000000 ] - [ -0.0008609400000000, -0.0014070800000000, -0.0021874200000000 ] - [ -0.0023871700000000, 0.0033053500000000, -0.0019580300000000 ] - [ 0.0017020300000000, 0.0023410700000000, -0.0019680600000000 ] - [ 0.0024959800000000, -0.0028425100000000, 0.0000409300000000 ] - [ -0.0007039200000000, -0.0001211300000000, 0.0010841800000000 ] - [ -0.0006696500000000, -0.0005488900000000, 0.0008661400000000 ] - [ -0.0007734800000000, -0.0005604800000000, -0.0000284800000000 ] - [ -0.0008553100000000, -0.0005200700000000, 0.0001126500000000 ] - [ -0.0001240300000000, -0.0007919200000000, 0.0010260900000000 ] - [ -0.0000290300000000, -0.0001784600000000, 0.0009040000000000 ] - [ -0.0006351500000000, 0.0006314700000000, -0.0012813200000000 ] - [ -0.0005717900000000, -0.0004828000000000, -0.0010129800000000 ] - [ -0.0011932500000000, -0.0003706800000000, 0.0013636400000000 ] - [ -0.0002667800000000, 0.0005022300000000, 0.0007911700000000 ] - [ -0.0002670300000000, 0.0001804800000000, -0.0010319500000000 ] - [ -0.0001953300000000, 0.0005478000000000, -0.0002466200000000 ] - [ 0.0002501500000000, 0.0001308900000000, -0.0001855200000000 ] - [ 0.0001735800000000, 0.0002977600000000, -0.0002225000000000 ] - [ 0.0002065500000000, 0.0004940000000000, -0.0003604600000000 ] - [ 0.0002535100000000, 0.0003016200000000, -0.0003197400000000 ] - [ 0.0003367800000000, -0.0002028600000000, 0.0005832900000000 ] - [ 0.0003388300000000, -0.0001812300000000, 0.0003838300000000 ] - [ 0.0002878300000000, -0.0002232100000000, -0.0001579200000000 ] - [ 0.0003283700000000, -0.0002273800000000, 0.0000579500000000 ] - [ 0.0016223600000000, -0.0004257400000000, -0.0004789100000000 ] - [ 0.0008611300000000, -0.0004012000000000, -0.0005824500000000 ] - [ -0.0003266200000000, -0.0003503900000000, -0.0005918900000000 ] - [ 0.0005326600000000, -0.0003700200000000, -0.0004803200000000 ]- atom: 17 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ -0.0031229000000000, -0.0008272800000000, -0.0023228000000000 ] - [ -0.0005741500000000, 0.0003097000000000, -0.0002614600000000 ] - [ 0.0050623000000000, 0.0004580000000000, -0.0026734300000000 ] - [ 0.0002805600000000, -0.0004146200000000, 0.0003867100000000 ] - [ 0.0003874400000000, -0.0012699300000000, 0.0022326600000000 ] - [ -0.0002795800000000, 0.0005090800000000, 0.0018878700000000 ] - [ 0.0000386700000000, -0.0000296700000000, -0.0015887800000000 ] - [ 0.0000855900000000, -0.0001903500000000, -0.0010329700000000 ] - [ 0.0000493300000000, 0.0000196300000000, -0.0000667300000000 ] - [ 0.0000691300000000, -0.0001744800000000, -0.0000715100000000 ] - [ -0.0002136100000000, -0.0002996100000000, 0.0001599500000000 ] - [ -0.0001968000000000, -0.0000127500000000, 0.0001997300000000 ] - [ -0.0001144400000000, -0.0000531100000000, 0.0002823900000000 ] - [ 0.0000547900000000, -0.0001395700000000, 0.0000799200000000 ] - [ 0.0000744600000000, -0.0001212000000000, -0.0004498700000000 ] - [ 0.0000376600000000, -0.0001422200000000, -0.0002292400000000 ] - [ 0.0022913400000000, -0.0001684700000000, 0.0214554000000000 ] - [ 0.0005423600000000, -0.0001369900000000, 0.0016927700000000 ] - [ -0.0000444200000000, -0.0001428900000000, -0.0045442800000000 ] - [ 0.0000850600000000, -0.0003724400000000, -0.0014973000000000 ] - [ -0.0011346500000000, 0.0000171100000000, 0.0000353000000000 ] - [ -0.0009077800000000, -0.0001750800000000, 0.0000360600000000 ] - [ 0.0005421600000000, -0.0003324900000000, -0.0000271000000000 ] - [ 0.0005802200000000, 0.0001038000000000, -0.0000268700000000 ] - [ 0.0001203100000000, -0.0001436300000000, 0.0002119400000000 ] - [ 0.0001511000000000, -0.0000472600000000, 0.0002121500000000 ] - [ 0.0001080900000000, -0.0001225500000000, -0.0003011500000000 ] - [ 0.0001414000000000, -0.0000803300000000, -0.0003012400000000 ] - [ 0.0031050900000000, -0.0003183800000000, -0.0006832800000000 ] - [ 0.0003787500000000, -0.0000431600000000, -0.0000414500000000 ] - [ -0.0036107500000000, 0.0002347500000000, -0.0022231900000000 ] - [ -0.0004019400000000, -0.0001697900000000, 0.0001696800000000 ] - [ 0.0013335800000000, 0.0021971200000000, 0.0044492300000000 ] - [ 0.0002991900000000, 0.0005423900000000, 0.0006062700000000 ] - [ 0.0002118200000000, 0.0006865100000000, -0.0020731700000000 ] - [ 0.0004193000000000, 0.0006875500000000, -0.0012569900000000 ] - [ -0.0048280800000000, 0.0187126600000000, -0.0014429100000000 ] - [ -0.0025153000000000, -0.0052561000000000, -0.0051482000000000 ] - [ 0.0017655600000000, -0.0100653500000000, -0.0035502000000000 ] - [ -0.0003171700000000, 0.0045405400000000, -0.0034009600000000 ] - [ 0.0006372000000000, -0.0001414500000000, 0.0013938500000000 ] - [ 0.0002741000000000, 0.0010054000000000, 0.0014890600000000 ] - [ 0.0005178800000000, 0.0006332600000000, -0.0012761500000000 ] - [ 0.0005788400000000, 0.0008268700000000, -0.0017879600000000 ] - [ -0.0003075700000000, 0.0002914100000000, 0.0009670900000000 ] - [ -0.0006242500000000, 0.0006456500000000, 0.0004889700000000 ] - [ -0.0009921500000000, 0.0011084400000000, -0.0004352700000000 ] - [ -0.0006070900000000, 0.0007198500000000, 0.0000662800000000 ] - [ -0.0008242700000000, -0.0003908500000000, -0.0005976100000000 ] - [ -0.0003635300000000, -0.0002038400000000, -0.0002813600000000 ] - [ -0.0004195600000000, -0.0001613500000000, -0.0000433900000000 ] - [ -0.0004346900000000, -0.0001724200000000, -0.0001430200000000 ] - [ 0.0007751900000000, 0.0002064600000000, 0.0004527600000000 ] - [ 0.0002346900000000, -0.0016034100000000, 0.0001546500000000 ] - [ -0.0002940400000000, -0.0005570800000000, 0.0005497400000000 ] - [ 0.0004088900000000, 0.0006376200000000, 0.0003502200000000 ] - [ -0.0001792800000000, -0.0002347100000000, -0.0003050400000000 ] - [ -0.0003532300000000, -0.0001980300000000, -0.0003047600000000 ] - [ -0.0004931400000000, -0.0001711100000000, -0.0001196300000000 ] - [ -0.0004960600000000, -0.0001481900000000, -0.0001536300000000 ] - [ 0.0003453000000000, -0.0001418300000000, 0.0001122000000000 ] - [ 0.0004370800000000, -0.0001717000000000, 0.0001736800000000 ] - [ 0.0005417600000000, -0.0002274500000000, 0.0002776700000000 ] - [ 0.0004306800000000, -0.0001935900000000, 0.0002380600000000 ] - [ -0.0020896300000000, -0.0011736400000000, -0.0035637300000000 ] - [ -0.0004832200000000, -0.0003272100000000, -0.0002170200000000 ] - [ -0.0000361600000000, -0.0001781000000000, 0.0020435900000000 ] - [ -0.0004269100000000, -0.0003472600000000, 0.0012673800000000 ] - [ 0.0010395000000000, -0.0002089500000000, -0.0022011300000000 ] - [ 0.0000716100000000, -0.0002058700000000, -0.0007527300000000 ] - [ -0.0011301500000000, -0.0002996400000000, 0.0010476000000000 ] - [ -0.0005630200000000, -0.0002466000000000, 0.0004015500000000 ] - [ -0.0003458400000000, -0.0002570300000000, -0.0007707500000000 ] - [ -0.0000942500000000, 0.0005165300000000, -0.0002756200000000 ] - [ -0.0001334500000000, 0.0002657800000000, 0.0008776700000000 ] - [ -0.0001999100000000, 0.0002781600000000, 0.0008307800000000 ] - [ -0.0016876100000000, -0.0044863600000000, -0.0027332100000000 ] - [ 0.0002768400000000, 0.0023134300000000, 0.0005787900000000 ] - [ 0.0013158000000000, 0.0042536400000000, 0.0015796100000000 ] - [ 0.0003861300000000, -0.0015683400000000, 0.0000106600000000 ] - [ -0.0007264600000000, -0.0011273900000000, -0.0015854600000000 ] - [ 0.0004793200000000, -0.0020378100000000, -0.0045778000000000 ] - [ 0.0001651100000000, -0.0002436600000000, 0.0024048200000000 ] - [ -0.0002211400000000, 0.0023629900000000, 0.0037697100000000 ] - [ 0.0021868900000000, 0.0005984500000000, 0.0011606700000000 ] - [ 0.0036973300000000, -0.0040693700000000, 0.0009122700000000 ] - [ -0.0003897200000000, -0.0031408900000000, 0.0009017900000000 ] - [ -0.0011990000000000, 0.0020844900000000, -0.0011036400000000 ] - [ -0.0006372200000000, -0.0006665400000000, -0.0000398600000000 ] - [ -0.0006619400000000, -0.0002480800000000, 0.0001786000000000 ] - [ -0.0005485400000000, -0.0002266700000000, 0.0010795100000000 ] - [ -0.0004642300000000, -0.0002668400000000, 0.0009415400000000 ] - [ -0.0005866200000000, 0.0003762900000000, -0.0014060600000000 ] - [ -0.0006713400000000, -0.0002395900000000, -0.0012942100000000 ] - [ -0.0000644400000000, -0.0010476000000000, 0.0008876500000000 ] - [ -0.0001270000000000, 0.0000684400000000, 0.0006159200000000 ] - [ 0.0006825000000000, 0.0009623600000000, -0.0008177800000000 ] - [ -0.0002312700000000, 0.0001252400000000, -0.0002419500000000 ] - [ -0.0002219300000000, 0.0004254900000000, 0.0015818400000000 ] - [ -0.0002922300000000, 0.0000595100000000, 0.0007952900000000 ] - [ 0.0002408500000000, 0.0004803300000000, -0.0003584100000000 ] - [ 0.0003138300000000, 0.0003125000000000, -0.0003221700000000 ] - [ 0.0002841000000000, 0.0001154300000000, -0.0001870100000000 ] - [ 0.0002356700000000, 0.0003094100000000, -0.0002278400000000 ] - [ 0.0003632400000000, -0.0002110400000000, -0.0001821900000000 ] - [ 0.0003608200000000, -0.0002322700000000, 0.0000161600000000 ] - [ 0.0004144200000000, -0.0001909000000000, 0.0005551700000000 ] - [ 0.0003727200000000, -0.0001867100000000, 0.0003395200000000 ] - [ -0.0003023400000000, -0.0003596600000000, -0.0005685500000000 ] - [ 0.0004605800000000, -0.0003874900000000, -0.0004665800000000 ] - [ 0.0016527600000000, -0.0004367200000000, -0.0004602700000000 ] - [ 0.0007891100000000, -0.0004173200000000, -0.0005734900000000 ]- atom: 33 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ -0.0007117700000000, 0.0002400300000000, -0.0043884500000000 ] - [ -0.0008637000000000, 0.0001467600000000, -0.0000101000000000 ] - [ 0.0021344200000000, -0.0024447400000000, 0.0096887400000000 ] - [ -0.0009892900000000, 0.0004596200000000, 0.0000396300000000 ] - [ 0.0015477200000000, 0.0102667300000000, 0.0003350200000000 ] - [ -0.0021667400000000, -0.0068914400000000, 0.0003770400000000 ] - [ -0.0007956600000000, -0.0000562700000000, -0.0000172000000000 ] - [ -0.0007224400000000, -0.0002591800000000, -0.0000278400000000 ] - [ 0.0007826100000000, -0.0003035000000000, 0.0003377600000000 ] - [ 0.0008264700000000, -0.0000215800000000, 0.0002523400000000 ] - [ 0.0007936000000000, -0.0002261800000000, -0.0003114700000000 ] - [ 0.0007658400000000, -0.0000378200000000, -0.0000802600000000 ] - [ 0.0016603900000000, -0.0000045800000000, -0.0004280400000000 ] - [ 0.0011138900000000, -0.0003548900000000, -0.0002644000000000 ] - [ 0.0008619400000000, -0.0000769500000000, 0.0000939200000000 ] - [ 0.0005929200000000, -0.0000691200000000, 0.0000639800000000 ] - [ 0.0130081500000000, -0.0006329300000000, -0.0007356900000000 ] - [ 0.0002911400000000, 0.0003798400000000, 0.0002430200000000 ] - [ 0.0002696600000000, -0.0004072900000000, 0.0003503900000000 ] - [ 0.0001916000000000, 0.0001094100000000, 0.0001349800000000 ] - [ -0.0021872200000000, -0.0013601800000000, 0.0019656400000000 ] - [ -0.0018472100000000, 0.0023699100000000, 0.0042981200000000 ] - [ -0.0045240700000000, 0.0005689800000000, -0.0002100600000000 ] - [ -0.0025199600000000, 0.0006722100000000, -0.0023023400000000 ] - [ 0.0044819800000000, -0.0041924300000000, 0.0003094100000000 ] - [ 0.0032850800000000, 0.0031658100000000, -0.0000661400000000 ] - [ 0.0001234000000000, -0.0003048600000000, -0.0000268900000000 ] - [ 0.0003341000000000, 0.0001406700000000, 0.0000322300000000 ] - [ 0.0016772100000000, -0.0000958600000000, -0.0002274600000000 ] - [ 0.0008819100000000, -0.0000750500000000, 0.0000837400000000 ] - [ 0.0015577600000000, -0.0001776700000000, 0.0004557400000000 ] - [ 0.0008247300000000, -0.0000901600000000, 0.0000669100000000 ] - [ -0.4882689100000000, -0.0450698100000000, -0.0407399500000000 ] - [ -0.0006049200000000, 0.0018497600000000, -0.0006152000000000 ] - [ -0.0004585100000000, -0.0007346700000000, 0.0007042400000000 ] - [ -0.0006126100000000, 0.0003442800000000, -0.0008847900000000 ] - [ -0.0009703200000000, 0.0031552100000000, -0.0045233200000000 ] - [ -0.0009763100000000, -0.0005912700000000, -0.0042737800000000 ] - [ 0.0012184500000000, 0.0030375500000000, 0.0032382000000000 ] - [ 0.0012015000000000, -0.0006065200000000, 0.0018631100000000 ] - [ 0.0034228800000000, 0.0027926800000000, 0.0007419600000000 ] - [ 0.0034294800000000, 0.0009830200000000, 0.0001278800000000 ] - [ 0.0019217900000000, 0.0013071700000000, 0.0001058400000000 ] - [ 0.0019225500000000, 0.0010025300000000, 0.0003046100000000 ] - [ 0.0025385300000000, 0.0013420500000000, 0.0055225200000000 ] - [ 0.0000416500000000, 0.0000536100000000, 0.0029167500000000 ] - [ 0.0028329800000000, 0.0013712300000000, -0.0010482500000000 ] - [ -0.0000090700000000, -0.0000851200000000, 0.0000062400000000 ] - [ 0.1368945500000000, -0.0508581200000000, -0.0394357000000000 ] - [ -0.0000288200000000, -0.0005630600000000, -0.0003052800000000 ] - [ -0.0000948900000000, -0.0001827800000000, -0.0005594000000000 ] - [ -0.0002114600000000, -0.0002276700000000, -0.0002251600000000 ] - [ 0.0005011300000000, -0.0002364600000000, 0.0005991000000000 ] - [ 0.0003115800000000, -0.0004979500000000, 0.0007945700000000 ] - [ 0.0004381400000000, -0.0001729000000000, 0.0001606700000000 ] - [ 0.0002421200000000, -0.0004623800000000, 0.0001867500000000 ] - [ -0.0010368700000000, -0.0000485400000000, -0.0001052400000000 ] - [ -0.0009593100000000, -0.0002012700000000, -0.0002600800000000 ] - [ -0.0006845900000000, -0.0001442700000000, -0.0001953100000000 ] - [ -0.0006465800000000, -0.0001590500000000, -0.0001804800000000 ] - [ 0.0000065700000000, -0.0002560900000000, -0.0000010500000000 ] - [ 0.0003951000000000, -0.0000799600000000, 0.0000121900000000 ] - [ -0.0003488600000000, -0.0005739400000000, 0.0002038000000000 ] - [ 0.0002717900000000, -0.0001295600000000, 0.0002122500000000 ] - [ 0.2106429400000000, 0.0809312000000000, 0.1102265000000000 ] - [ 0.0012256600000000, -0.0008332200000000, 0.0012113900000000 ] - [ 0.0003835700000000, -0.0000557300000000, 0.0003557400000000 ] - [ 0.0004849000000000, -0.0002031400000000, 0.0008570300000000 ] - [ 0.0640420000000000, 0.0014280400000000, -0.0310690500000000 ] - [ 0.0003177100000000, -0.0010862600000000, -0.0001460300000000 ] - [ 0.0021585400000000, 0.0001162600000000, -0.0027388400000000 ] - [ 0.0005875100000000, -0.0005953200000000, 0.0001563100000000 ] - [ 0.0618056800000000, 0.0108660600000000, -0.0044046200000000 ] - [ 0.0027572200000000, -0.0010312100000000, 0.0007042900000000 ] - [ 0.0006312700000000, 0.0015715800000000, -0.0000706500000000 ] - [ 0.0004558100000000, 0.0005254300000000, 0.0006529600000000 ] - [ -0.0001558600000000, -0.0009429800000000, 0.0018804400000000 ] - [ 0.0003669600000000, 0.0012469900000000, 0.0007309900000000 ] - [ -0.0017996400000000, -0.0010286100000000, -0.0026857200000000 ] - [ -0.0002135800000000, 0.0012659900000000, -0.0006378600000000 ] - [ -0.0003294400000000, 0.0025531800000000, 0.0027720800000000 ] - [ -0.0017028800000000, -0.0030791100000000, 0.0030224400000000 ] - [ 0.0002829300000000, 0.0000176200000000, -0.0007881000000000 ] - [ 0.0003992500000000, -0.0009137500000000, -0.0014671400000000 ] - [ 0.0025653200000000, -0.0001573400000000, 0.0007296600000000 ] - [ 0.0028672500000000, -0.0011965100000000, 0.0008479700000000 ] - [ 0.0007942400000000, 0.0031741100000000, -0.0027581400000000 ] - [ 0.0003734900000000, -0.0032065300000000, -0.0030513500000000 ] - [ -0.0030817700000000, -0.0007998100000000, 0.0001277600000000 ] - [ -0.0041462900000000, -0.0011662900000000, -0.0000500400000000 ] - [ -0.0018848800000000, -0.0006788100000000, 0.0001012700000000 ] - [ -0.0017195600000000, -0.0006705500000000, 0.0000821100000000 ] - [ -0.0014045300000000, -0.0001160800000000, -0.0001333100000000 ] - [ -0.0013374500000000, -0.0004352000000000, -0.0002889600000000 ] - [ -0.0010946100000000, 0.0000290000000000, -0.0003996600000000 ] - [ -0.0010790000000000, -0.0003334700000000, -0.0002189600000000 ] - [ -0.0024430700000000, -0.0007692200000000, 0.0003457000000000 ] - [ -0.0013326000000000, 0.0004950700000000, 0.0002219800000000 ] - [ -0.0010459000000000, -0.0000852600000000, 0.0000800900000000 ] - [ -0.0008327700000000, 0.0002290500000000, 0.0001093500000000 ] - [ -0.0004559800000000, -0.0005781200000000, -0.0014058800000000 ] - [ 0.0000684000000000, 0.0007275600000000, -0.0018894400000000 ] - [ -0.0005501900000000, -0.0002620500000000, 0.0002901100000000 ] - [ 0.0000853200000000, 0.0007745400000000, 0.0007410400000000 ] - [ -0.0028891300000000, -0.0007779600000000, -0.0022381100000000 ] - [ -0.0005867100000000, -0.0000071000000000, -0.0018978000000000 ] - [ -0.0006542100000000, -0.0001396000000000, 0.0015996300000000 ] - [ 0.0000358500000000, -0.0000650300000000, 0.0005143500000000 ] - [ -0.0019898600000000, 0.0001741400000000, -0.0022892900000000 ] - [ -0.0007563100000000, -0.0000564200000000, -0.0013850200000000 ] - [ -0.0017944200000000, -0.0003367500000000, -0.0003825000000000 ] - [ -0.0004083600000000, -0.0003133800000000, -0.0003446800000000 ]- atom: 33 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ 0.0005720600000000, -0.0004616300000000, 0.0046154700000000 ] - [ 0.0007721800000000, -0.0003832900000000, 0.0001472200000000 ] - [ -0.0022200900000000, 0.0022001900000000, -0.0096599300000000 ] - [ 0.0008966700000000, -0.0006931000000000, 0.0000915000000000 ] - [ -0.0014117100000000, -0.0106026500000000, -0.0004999700000000 ] - [ 0.0022383600000000, 0.0067489500000000, -0.0005480100000000 ] - [ 0.0009119600000000, -0.0001843000000000, -0.0001097200000000 ] - [ 0.0008346400000000, 0.0000261600000000, -0.0001009600000000 ] - [ -0.0008952700000000, 0.0000623300000000, -0.0002070400000000 ] - [ -0.0009345300000000, -0.0002106200000000, -0.0001186300000000 ] - [ -0.0009084900000000, -0.0000119600000000, 0.0004482600000000 ] - [ -0.0008757500000000, -0.0001992900000000, 0.0002103200000000 ] - [ -0.0015677400000000, -0.0002377400000000, 0.0002915200000000 ] - [ -0.0010222600000000, 0.0001246100000000, 0.0001304000000000 ] - [ -0.0007653100000000, -0.0001623600000000, -0.0002205100000000 ] - [ -0.0004969300000000, -0.0001689800000000, -0.0001943000000000 ] - [ -0.0128122900000000, 0.0004369700000000, 0.0006320600000000 ] - [ 0.0000424700000000, -0.0005675300000000, -0.0003480200000000 ] - [ 0.0000651300000000, 0.0002145900000000, -0.0004404100000000 ] - [ 0.0001453300000000, -0.0002994500000000, -0.0002279000000000 ] - [ 0.0018706100000000, 0.0011567000000000, -0.0018935000000000 ] - [ 0.0015109300000000, -0.0025547800000000, -0.0041967700000000 ] - [ 0.0042197700000000, -0.0007049800000000, 0.0003803900000000 ] - [ 0.0021979700000000, -0.0008800700000000, 0.0024002700000000 ] - [ -0.0042262200000000, 0.0040425000000000, -0.0004303600000000 ] - [ -0.0029294000000000, -0.0033549000000000, -0.0000318800000000 ] - [ 0.0002004800000000, 0.0001118400000000, -0.0000636800000000 ] - [ -0.0000052800000000, -0.0003312300000000, -0.0001251500000000 ] - [ -0.0020239600000000, -0.0000976700000000, 0.0003265300000000 ] - [ -0.0012259200000000, -0.0001156900000000, 0.0000140700000000 ] - [ -0.0019055100000000, -0.0000159600000000, -0.0003636500000000 ] - [ -0.0011667700000000, -0.0001000300000000, 0.0000285400000000 ] - [ 0.4902108200000000, 0.0571584200000000, 0.0520339100000000 ] - [ 0.0018203200000000, -0.0004134500000000, 0.0001243200000000 ] - [ 0.0016699900000000, 0.0021298400000000, -0.0011592900000000 ] - [ 0.0018242600000000, 0.0010770200000000, 0.0004137300000000 ] - [ -0.0002126000000000, -0.0018061900000000, 0.0050470600000000 ] - [ -0.0002176900000000, 0.0020186300000000, 0.0048337400000000 ] - [ -0.0023881900000000, -0.0016753500000000, -0.0027422300000000 ] - [ -0.0024122800000000, 0.0020223400000000, -0.0013950400000000 ] - [ -0.0022611200000000, -0.0014268800000000, -0.0012471100000000 ] - [ -0.0022575100000000, 0.0004254900000000, -0.0006126400000000 ] - [ -0.0007423100000000, 0.0000787000000000, -0.0005966000000000 ] - [ -0.0007401900000000, 0.0003949700000000, -0.0007967600000000 ] - [ -0.0037162800000000, 0.0000509900000000, -0.0050620600000000 ] - [ -0.0012479000000000, 0.0013630000000000, -0.0024410700000000 ] - [ -0.0040705700000000, 0.0000012000000000, 0.0015455000000000 ] - [ -0.0011997800000000, 0.0015077700000000, 0.0004841100000000 ] - [ -0.1317786900000000, 0.0468937100000000, 0.0361854800000000 ] - [ -0.0008396900000000, 0.0001830800000000, -0.0001195700000000 ] - [ -0.0007759000000000, -0.0001936900000000, 0.0001331800000000 ] - [ -0.0006588300000000, -0.0001501300000000, -0.0002003000000000 ] - [ 0.0003681300000000, -0.0001405200000000, -0.0001810900000000 ] - [ 0.0005569900000000, 0.0001270700000000, -0.0003742100000000 ] - [ 0.0004302000000000, -0.0002050100000000, 0.0002647300000000 ] - [ 0.0006227500000000, 0.0000887700000000, 0.0002364400000000 ] - [ 0.0001742900000000, -0.0003320600000000, -0.0003214600000000 ] - [ 0.0000975800000000, -0.0001740000000000, -0.0001630200000000 ] - [ -0.0001817800000000, -0.0002328100000000, -0.0002290600000000 ] - [ -0.0002196700000000, -0.0002171000000000, -0.0002439100000000 ] - [ 0.0008587400000000, -0.0001219700000000, 0.0004283800000000 ] - [ 0.0004742000000000, -0.0002983300000000, 0.0004134300000000 ] - [ 0.0012210700000000, 0.0002025800000000, 0.0002265700000000 ] - [ 0.0005988300000000, -0.0002481000000000, 0.0002118800000000 ] - [ -0.2188434300000000, -0.0872184800000000, -0.1163563500000000 ] - [ -0.0025753800000000, 0.0000226500000000, -0.0001690200000000 ] - [ -0.0017278500000000, -0.0007325700000000, 0.0006694300000000 ] - [ -0.0018284600000000, -0.0005944600000000, 0.0001807100000000 ] - [ -0.0642179600000000, -0.0015650600000000, 0.0287650000000000 ] - [ -0.0010302500000000, 0.0006584600000000, -0.0002388100000000 ] - [ -0.0028807500000000, -0.0005142300000000, 0.0023141100000000 ] - [ -0.0013051100000000, 0.0001655800000000, -0.0005638300000000 ] - [ -0.0624826500000000, -0.0121341300000000, 0.0051261700000000 ] - [ -0.0032742400000000, 0.0015914100000000, -0.0001451200000000 ] - [ -0.0011299900000000, -0.0009581600000000, 0.0006068300000000 ] - [ -0.0009616400000000, 0.0000673100000000, -0.0001296400000000 ] - [ 0.0006625700000000, 0.0015819300000000, -0.0024455800000000 ] - [ 0.0001236000000000, -0.0006593000000000, -0.0012925900000000 ] - [ 0.0022871600000000, 0.0016653000000000, 0.0021509600000000 ] - [ 0.0007065700000000, -0.0006654900000000, 0.0000959800000000 ] - [ 0.0010539300000000, -0.0030027700000000, -0.0024155300000000 ] - [ 0.0024128200000000, 0.0026935400000000, -0.0026420900000000 ] - [ 0.0004192600000000, -0.0004349800000000, 0.0011946900000000 ] - [ 0.0002959500000000, 0.0005074800000000, 0.0018656600000000 ] - [ -0.0012565600000000, -0.0006406400000000, -0.0017972900000000 ] - [ -0.0015709400000000, 0.0004243800000000, -0.0019139900000000 ] - [ 0.0005257800000000, -0.0039859900000000, 0.0017367400000000 ] - [ 0.0009126100000000, 0.0024152200000000, 0.0019977100000000 ] - [ 0.0017662900000000, 0.0000139800000000, 0.0009245600000000 ] - [ 0.0028730300000000, 0.0003896100000000, 0.0011077800000000 ] - [ 0.0005723400000000, -0.0001083800000000, 0.0009467700000000 ] - [ 0.0004132200000000, -0.0001118900000000, 0.0009719900000000 ] - [ 0.0007079800000000, -0.0003009200000000, -0.0002658300000000 ] - [ 0.0006460700000000, 0.0000266200000000, -0.0001072800000000 ] - [ 0.0003972200000000, -0.0004458400000000, 0.0000050600000000 ] - [ 0.0003838900000000, -0.0000776800000000, -0.0001805100000000 ] - [ 0.0019733900000000, 0.0013941400000000, 0.0002020600000000 ] - [ 0.0008507200000000, 0.0001076600000000, 0.0003253400000000 ] - [ 0.0005615800000000, 0.0007036000000000, 0.0004659800000000 ] - [ 0.0003478300000000, 0.0003792000000000, 0.0004380400000000 ] - [ 0.0009455600000000, 0.0011922300000000, 0.0008614200000000 ] - [ 0.0004298300000000, -0.0001329700000000, 0.0013599500000000 ] - [ 0.0010518800000000, 0.0008928800000000, -0.0008314600000000 ] - [ 0.0004180700000000, -0.0001777500000000, -0.0013000500000000 ] - [ 0.0036055500000000, 0.0003873900000000, 0.0026647800000000 ] - [ 0.0012973600000000, -0.0004399200000000, 0.0023031800000000 ] - [ 0.0013735400000000, -0.0002676100000000, -0.0012176100000000 ] - [ 0.0006709600000000, -0.0003558200000000, -0.0001217100000000 ] - [ 0.0033199400000000, -0.0009582600000000, 0.0012451300000000 ] - [ 0.0020942500000000, -0.0007400600000000, 0.0003404500000000 ] - [ 0.0031462000000000, -0.0004464800000000, -0.0006646600000000 ] - [ 0.0017459300000000, -0.0004853400000000, -0.0007007100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017066400000000, -0.0024584200000000, -0.0020333300000000 ] - [ -0.0004469300000000, 0.0012036900000000, 0.0001114500000000 ] - [ -0.0002698700000000, -0.0047779300000000, 0.0043868800000000 ] - [ -0.0005188300000000, 0.0012794700000000, -0.0000656500000000 ] - [ 0.0058655200000000, 0.0104243800000000, 0.0032085500000000 ] - [ -0.0112061300000000, 0.0093536800000000, -0.0045112600000000 ] - [ -0.0001014500000000, -0.0000406300000000, -0.0004717000000000 ] - [ -0.0008921100000000, -0.0000422300000000, 0.0002852500000000 ] - [ 0.0000536200000000, -0.0000145900000000, -0.0000304500000000 ] - [ 0.0004241400000000, -0.0001113800000000, 0.0000673700000000 ] - [ 0.0000094200000000, -0.0001030400000000, 0.0003327000000000 ] - [ 0.0006048900000000, -0.0000867600000000, -0.0003221100000000 ] - [ 0.0002869700000000, -0.0009256200000000, 0.0001355400000000 ] - [ 0.0003618800000000, 0.0005881500000000, -0.0000614300000000 ] - [ 0.0003508500000000, -0.0004833100000000, -0.0001738500000000 ] - [ 0.0002818700000000, 0.0001763500000000, -0.0001078300000000 ] - [ 0.0070231500000000, -0.0035617000000000, -0.0015146700000000 ] - [ -0.0003476700000000, 0.0019374200000000, 0.0001022300000000 ] - [ 0.0001107800000000, -0.0011353600000000, -0.0000312900000000 ] - [ -0.0000492900000000, 0.0007891200000000, -0.0000389000000000 ] - [ -0.0021292700000000, 0.0066665700000000, -0.0059001000000000 ] - [ 0.0023744100000000, 0.0026956400000000, 0.0182360300000000 ] - [ -0.0008678300000000, 0.0027982500000000, 0.0038606300000000 ] - [ -0.0005820800000000, 0.0026407400000000, -0.0106491700000000 ] - [ -0.0026191200000000, 0.0021590000000000, -0.0003848000000000 ] - [ 0.0064901000000000, 0.0002709600000000, 0.0008506000000000 ] - [ -0.0001731400000000, 0.0000654900000000, -0.0001771600000000 ] - [ 0.0018377100000000, -0.0002805400000000, 0.0000302400000000 ] - [ 0.0005346200000000, -0.0005787000000000, -0.0003573400000000 ] - [ -0.0000102700000000, 0.0003878500000000, -0.0000034300000000 ] - [ 0.0005463400000000, -0.0005604700000000, 0.0004636200000000 ] - [ 0.0000408400000000, 0.0002881800000000, 0.0000707400000000 ] - [ -0.0509330600000000, -0.5939050200000000, 0.0191365100000000 ] - [ 0.0017329500000000, 0.0126733300000000, -0.0005482900000000 ] - [ -0.0008341200000000, -0.0062206200000000, 0.0001942700000000 ] - [ 0.0002394200000000, 0.0047988900000000, -0.0016569000000000 ] - [ 0.0007057900000000, 0.0026583700000000, -0.0025236200000000 ] - [ -0.0030881100000000, 0.0026498800000000, 0.0029058000000000 ] - [ 0.0007015700000000, 0.0022959000000000, 0.0025292200000000 ] - [ -0.0029602000000000, 0.0022849900000000, -0.0015474400000000 ] - [ 0.0008747100000000, 0.0014992000000000, -0.0008267200000000 ] - [ 0.0026992000000000, 0.0014875700000000, 0.0009823100000000 ] - [ 0.0008985800000000, 0.0010735900000000, -0.0002859600000000 ] - [ 0.0012051200000000, 0.0010674500000000, 0.0003392400000000 ] - [ -0.0012447900000000, -0.0037739600000000, -0.0008627800000000 ] - [ 0.0000582100000000, 0.0028039400000000, 0.0011280600000000 ] - [ -0.0012895200000000, -0.0032531900000000, 0.0008781200000000 ] - [ 0.0002014700000000, 0.0031040500000000, 0.0003272100000000 ] - [ -0.0496850900000000, 0.0523656900000000, 0.0169335300000000 ] - [ 0.0001793100000000, -0.0015592400000000, -0.0003383900000000 ] - [ -0.0004370400000000, 0.0003160900000000, -0.0003529800000000 ] - [ -0.0001012600000000, -0.0005039100000000, -0.0001933400000000 ] - [ 0.0009308600000000, -0.0002396000000000, -0.0002310400000000 ] - [ 0.0001084400000000, -0.0004092100000000, 0.0005694500000000 ] - [ 0.0011032300000000, -0.0003093700000000, 0.0003213000000000 ] - [ 0.0001956500000000, -0.0003242900000000, 0.0001549200000000 ] - [ -0.0010278500000000, -0.0001862200000000, -0.0002706600000000 ] - [ -0.0003964500000000, -0.0001756400000000, -0.0001321600000000 ] - [ -0.0006106700000000, -0.0002236600000000, -0.0002551200000000 ] - [ -0.0004449200000000, -0.0001851400000000, -0.0002064900000000 ] - [ 0.0006773000000000, 0.0002553800000000, 0.0000616200000000 ] - [ 0.0002016400000000, -0.0003585000000000, 0.0002157100000000 ] - [ 0.0007593800000000, 0.0002472700000000, 0.0001396500000000 ] - [ 0.0001017500000000, -0.0003945600000000, 0.0003170900000000 ] - [ 0.0778501600000000, 0.1020241800000000, 0.0634158300000000 ] - [ -0.0008057300000000, -0.0062297900000000, 0.0000641600000000 ] - [ 0.0002306600000000, 0.0013021100000000, 0.0019194400000000 ] - [ -0.0000675400000000, -0.0017818900000000, 0.0003530200000000 ] - [ 0.0034169700000000, 0.0676780900000000, -0.0575125200000000 ] - [ -0.0006837400000000, -0.0042761900000000, -0.0000950700000000 ] - [ 0.0007805000000000, 0.0028362200000000, -0.0025722700000000 ] - [ 0.0006091500000000, -0.0041710500000000, 0.0005753900000000 ] - [ 0.0050519300000000, 0.3508641700000000, -0.0466662500000000 ] - [ 0.0009510100000000, -0.0093141900000000, 0.0009049500000000 ] - [ 0.0015028400000000, 0.0058950700000000, 0.0000373100000000 ] - [ -0.0005855100000000, -0.0027946600000000, 0.0006905100000000 ] - [ -0.0012328100000000, -0.0002453600000000, 0.0012808600000000 ] - [ 0.0006369600000000, -0.0008805900000000, -0.0006741000000000 ] - [ -0.0012632400000000, -0.0005288000000000, -0.0022401800000000 ] - [ 0.0008140400000000, -0.0005016500000000, -0.0000224700000000 ] - [ 0.0059027000000000, -0.0001755900000000, -0.0012020100000000 ] - [ -0.0020461400000000, -0.0026864900000000, 0.0014952500000000 ] - [ 0.0012795200000000, -0.0001112100000000, 0.0012290400000000 ] - [ 0.0001716600000000, -0.0009016300000000, -0.0010504600000000 ] - [ 0.0023234200000000, 0.0006322100000000, -0.0013805300000000 ] - [ 0.0006389400000000, -0.0014776000000000, 0.0004695700000000 ] - [ 0.0050916300000000, 0.0008734100000000, 0.0024317100000000 ] - [ -0.0003395700000000, -0.0020147600000000, -0.0021223800000000 ] - [ -0.0040224600000000, -0.0002657100000000, 0.0001111500000000 ] - [ -0.0002499500000000, -0.0008562200000000, 0.0003381300000000 ] - [ -0.0018790600000000, -0.0003340800000000, 0.0004052200000000 ] - [ -0.0007704300000000, -0.0006493900000000, 0.0004857200000000 ] - [ -0.0008429000000000, 0.0000116600000000, -0.0005652200000000 ] - [ -0.0004925900000000, -0.0005805000000000, 0.0002507500000000 ] - [ -0.0006957500000000, 0.0000800900000000, -0.0004186400000000 ] - [ -0.0004953300000000, -0.0004798100000000, -0.0001548300000000 ] - [ -0.0012327400000000, -0.0002412300000000, 0.0003950600000000 ] - [ -0.0007593200000000, 0.0001883700000000, 0.0001230900000000 ] - [ -0.0004697900000000, 0.0000271600000000, 0.0002729300000000 ] - [ -0.0004423500000000, 0.0001775000000000, 0.0001883800000000 ] - [ -0.0006262000000000, 0.0032718600000000, -0.0004711200000000 ] - [ 0.0005149000000000, -0.0015575800000000, -0.0002037900000000 ] - [ -0.0005956200000000, 0.0030227300000000, 0.0001382100000000 ] - [ 0.0005095700000000, -0.0014924100000000, -0.0007997100000000 ] - [ 0.0016146600000000, 0.0018480800000000, 0.0010105000000000 ] - [ -0.0000365300000000, -0.0029270500000000, -0.0005271100000000 ] - [ 0.0005040700000000, 0.0010695800000000, -0.0001450500000000 ] - [ -0.0000275600000000, -0.0013268700000000, 0.0000988800000000 ] - [ 0.0005703400000000, 0.0003594600000000, -0.0002619100000000 ] - [ 0.0001510300000000, -0.0008907400000000, -0.0005837300000000 ] - [ 0.0003368600000000, 0.0006062700000000, -0.0009362200000000 ] - [ -0.0000019400000000, -0.0011988700000000, -0.0002889300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018297100000000, 0.0022315100000000, 0.0021752200000000 ] - [ 0.0003408200000000, -0.0014428600000000, 0.0000291100000000 ] - [ 0.0001567900000000, 0.0045421100000000, -0.0042752200000000 ] - [ 0.0004141300000000, -0.0015180000000000, 0.0001894100000000 ] - [ -0.0058761600000000, -0.0107736100000000, -0.0033805700000000 ] - [ 0.0111866900000000, -0.0094519800000000, 0.0043023500000000 ] - [ 0.0002028200000000, -0.0001923100000000, 0.0003413700000000 ] - [ 0.0009989700000000, -0.0001952100000000, -0.0004166100000000 ] - [ -0.0001570300000000, -0.0002199200000000, 0.0001620800000000 ] - [ -0.0005301400000000, -0.0001262500000000, 0.0000653300000000 ] - [ -0.0001125000000000, -0.0001307100000000, -0.0001991900000000 ] - [ -0.0007121600000000, -0.0001514100000000, 0.0004582700000000 ] - [ -0.0001886000000000, 0.0006913200000000, -0.0002674800000000 ] - [ -0.0002619800000000, -0.0008272200000000, -0.0000713600000000 ] - [ -0.0002483900000000, 0.0002466100000000, 0.0000396400000000 ] - [ -0.0001803600000000, -0.0004149000000000, -0.0000256600000000 ] - [ -0.0066592100000000, 0.0033697100000000, 0.0014046300000000 ] - [ 0.0006670200000000, -0.0021270300000000, -0.0002001400000000 ] - [ 0.0002203000000000, 0.0009421600000000, -0.0000641700000000 ] - [ 0.0003796100000000, -0.0009806900000000, -0.0000566000000000 ] - [ 0.0018288600000000, -0.0069093900000000, 0.0060769100000000 ] - [ -0.0026430300000000, -0.0028709700000000, -0.0180244900000000 ] - [ 0.0005449200000000, -0.0029792500000000, -0.0037851700000000 ] - [ 0.0002800200000000, -0.0028434100000000, 0.0107491600000000 ] - [ 0.0029594400000000, -0.0023331300000000, 0.0002876100000000 ] - [ -0.0061849400000000, -0.0004928700000000, -0.0009502200000000 ] - [ 0.0005123900000000, -0.0002544000000000, 0.0000833900000000 ] - [ -0.0015155000000000, 0.0000893900000000, -0.0001279900000000 ] - [ -0.0008688400000000, 0.0003881700000000, 0.0004483700000000 ] - [ -0.0003288600000000, -0.0005809600000000, 0.0000985700000000 ] - [ -0.0008807000000000, 0.0003689900000000, -0.0003628600000000 ] - [ -0.0003792300000000, -0.0004811500000000, 0.0000253200000000 ] - [ 0.0514074900000000, 0.5708372000000000, -0.0127894900000000 ] - [ -0.0005310900000000, -0.0113611400000000, 0.0000845200000000 ] - [ 0.0020327400000000, 0.0076158400000000, -0.0006858800000000 ] - [ 0.0009657300000000, -0.0034225800000000, 0.0011665600000000 ] - [ -0.0019176600000000, -0.0012354800000000, 0.0030310500000000 ] - [ 0.0018858600000000, -0.0012447300000000, -0.0023729600000000 ] - [ -0.0019156500000000, -0.0008699700000000, -0.0020528600000000 ] - [ 0.0017433500000000, -0.0008811400000000, 0.0020185100000000 ] - [ 0.0003147000000000, -0.0000882000000000, 0.0003379300000000 ] - [ -0.0015137600000000, -0.0001002600000000, -0.0014764100000000 ] - [ 0.0002911200000000, 0.0003299800000000, -0.0002013600000000 ] - [ -0.0000197200000000, 0.0003243600000000, -0.0008287200000000 ] - [ 0.0000405200000000, 0.0051724400000000, 0.0013308600000000 ] - [ -0.0012473800000000, -0.0014167700000000, -0.0006510100000000 ] - [ 0.0000831500000000, 0.0046514900000000, -0.0003810100000000 ] - [ -0.0013913200000000, -0.0017160800000000, 0.0001609100000000 ] - [ 0.0498731400000000, -0.0524287400000000, -0.0177838700000000 ] - [ -0.0010540900000000, 0.0011961200000000, -0.0000861400000000 ] - [ -0.0004315500000000, -0.0006926800000000, -0.0000714800000000 ] - [ -0.0007704200000000, 0.0001287600000000, -0.0002306000000000 ] - [ -0.0000608000000000, -0.0001367400000000, 0.0006489500000000 ] - [ 0.0007621200000000, 0.0000306000000000, -0.0001480300000000 ] - [ -0.0002323600000000, -0.0000671500000000, 0.0001032600000000 ] - [ 0.0006752400000000, -0.0000540900000000, 0.0002699000000000 ] - [ 0.0001613700000000, -0.0001912700000000, -0.0001529300000000 ] - [ -0.0004710500000000, -0.0002026000000000, -0.0002925300000000 ] - [ -0.0002567000000000, -0.0001529500000000, -0.0001690900000000 ] - [ -0.0004231900000000, -0.0001923800000000, -0.0002181300000000 ] - [ 0.0001898200000000, -0.0006316700000000, 0.0003633200000000 ] - [ 0.0006644500000000, -0.0000207200000000, 0.0002106100000000 ] - [ 0.0001088000000000, -0.0006221800000000, 0.0002872500000000 ] - [ 0.0007660100000000, 0.0000167200000000, 0.0001068700000000 ] - [ -0.0813776500000000, -0.1026521100000000, -0.0640810900000000 ] - [ -0.0005130400000000, 0.0054505600000000, 0.0009932500000000 ] - [ -0.0015605200000000, -0.0020972600000000, -0.0008699000000000 ] - [ -0.0012603300000000, 0.0009987800000000, 0.0006938100000000 ] - [ -0.0040377200000000, -0.0670647500000000, 0.0564068400000000 ] - [ -0.0000255700000000, 0.0038881200000000, -0.0003205100000000 ] - [ -0.0014856200000000, -0.0032568600000000, 0.0021689400000000 ] - [ -0.0013191900000000, 0.0037670700000000, -0.0009666400000000 ] - [ -0.0036421400000000, -0.3273848900000000, 0.0431800500000000 ] - [ -0.0014642400000000, 0.0100365400000000, -0.0003703900000000 ] - [ -0.0019996900000000, -0.0052860500000000, 0.0005012200000000 ] - [ 0.0000949400000000, 0.0034198300000000, -0.0001509000000000 ] - [ 0.0017270500000000, 0.0008362000000000, -0.0018236100000000 ] - [ -0.0001413400000000, 0.0014867600000000, 0.0001204000000000 ] - [ 0.0017519900000000, 0.0011238900000000, 0.0016808100000000 ] - [ -0.0003164600000000, 0.0011123200000000, -0.0005187000000000 ] - [ -0.0051468200000000, -0.0002367400000000, 0.0015721800000000 ] - [ 0.0027741600000000, 0.0022668100000000, -0.0011103900000000 ] - [ -0.0005727700000000, -0.0003015200000000, -0.0008233600000000 ] - [ 0.0005360600000000, 0.0004811100000000, 0.0014511100000000 ] - [ -0.0010132200000000, -0.0014115800000000, 0.0003225700000000 ] - [ 0.0006927300000000, 0.0006849300000000, -0.0015239100000000 ] - [ -0.0037523600000000, -0.0016605900000000, -0.0034503200000000 ] - [ 0.0016792400000000, 0.0012245800000000, 0.0010952900000000 ] - [ 0.0027148300000000, -0.0005214600000000, 0.0009372700000000 ] - [ -0.0010723100000000, 0.0000670800000000, 0.0007101500000000 ] - [ 0.0005635800000000, -0.0004522100000000, 0.0006439200000000 ] - [ -0.0005510200000000, -0.0001381000000000, 0.0005662400000000 ] - [ 0.0001417100000000, -0.0004232300000000, 0.0001723800000000 ] - [ -0.0002065000000000, 0.0001628900000000, -0.0006493200000000 ] - [ -0.0000050300000000, -0.0004917300000000, 0.0000220800000000 ] - [ -0.0002060900000000, 0.0000629500000000, -0.0002437100000000 ] - [ 0.0007378600000000, 0.0008401200000000, 0.0001528400000000 ] - [ 0.0002738000000000, 0.0004309300000000, 0.0004241700000000 ] - [ -0.0000201300000000, 0.0005795300000000, 0.0002736400000000 ] - [ -0.0000439100000000, 0.0004350600000000, 0.0003585100000000 ] - [ 0.0011182800000000, -0.0026593900000000, -0.0000711100000000 ] - [ -0.0000326700000000, 0.0021763700000000, -0.0003370000000000 ] - [ 0.0010897100000000, -0.0024100800000000, -0.0006846000000000 ] - [ -0.0000223000000000, 0.0021106800000000, 0.0002531700000000 ] - [ -0.0008953200000000, -0.0022687500000000, -0.0006042600000000 ] - [ 0.0007395100000000, 0.0025248800000000, 0.0009340100000000 ] - [ 0.0002039200000000, -0.0014887600000000, 0.0005336000000000 ] - [ 0.0007293500000000, 0.0009173900000000, 0.0002991100000000 ] - [ 0.0007583200000000, -0.0011481000000000, -0.0007796600000000 ] - [ 0.0011735900000000, 0.0001044700000000, -0.0004659500000000 ] - [ 0.0009921800000000, -0.0013971200000000, -0.0001136500000000 ] - [ 0.0013268300000000, 0.0004151100000000, -0.0007656100000000 ]- atom: 33 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ -0.0099695900000000, 0.0008582600000000, 0.0113848900000000 ] - [ -0.0010801700000000, -0.0006074000000000, 0.0002426900000000 ] - [ 0.0059455000000000, -0.0004356400000000, 0.0114772900000000 ] - [ -0.0003440300000000, 0.0001952400000000, 0.0000009500000000 ] - [ 0.0013054600000000, 0.0074123800000000, -0.0030937300000000 ] - [ 0.0017307600000000, -0.0049897500000000, -0.0011849000000000 ] - [ -0.0008060400000000, -0.0004529700000000, 0.0015914700000000 ] - [ -0.0003294100000000, 0.0001049100000000, 0.0013855000000000 ] - [ 0.0005109400000000, -0.0001379900000000, 0.0000253700000000 ] - [ 0.0004385600000000, -0.0001231400000000, 0.0000707900000000 ] - [ 0.0000592500000000, -0.0000149900000000, 0.0002323700000000 ] - [ -0.0000036600000000, -0.0002098900000000, 0.0001709100000000 ] - [ 0.0003470600000000, -0.0001652400000000, -0.0002932700000000 ] - [ 0.0002059900000000, -0.0000228300000000, -0.0002283800000000 ] - [ 0.0003407000000000, -0.0000765900000000, 0.0003140600000000 ] - [ 0.0002905500000000, -0.0001459700000000, 0.0002009600000000 ] - [ 0.0081952000000000, -0.0012382800000000, -0.0047080000000000 ] - [ 0.0000565500000000, 0.0000547300000000, -0.0009008300000000 ] - [ -0.0005747600000000, -0.0000838900000000, 0.0017724700000000 ] - [ -0.0001833200000000, -0.0001076500000000, 0.0009594300000000 ] - [ 0.0033121900000000, -0.0172233800000000, 0.0054010100000000 ] - [ 0.0024298300000000, 0.0163962900000000, 0.0017305200000000 ] - [ -0.0014956300000000, 0.0035533100000000, 0.0036826600000000 ] - [ -0.0015785900000000, -0.0038210300000000, 0.0038098500000000 ] - [ -0.0006541100000000, 0.0009762500000000, -0.0017943000000000 ] - [ -0.0009403700000000, -0.0010023200000000, -0.0016954800000000 ] - [ 0.0011251000000000, 0.0000695300000000, 0.0014950600000000 ] - [ 0.0006531500000000, -0.0001038000000000, 0.0009815500000000 ] - [ 0.0003461500000000, -0.0000039700000000, -0.0006757800000000 ] - [ -0.0000973100000000, -0.0001025200000000, -0.0001994900000000 ] - [ 0.0004933300000000, -0.0001481200000000, 0.0007327600000000 ] - [ 0.0000648200000000, -0.0000899300000000, 0.0002293000000000 ] - [ -0.0376391300000000, 0.0221091900000000, -0.6067618600000000 ] - [ 0.0002571800000000, 0.0003753300000000, -0.0069744800000000 ] - [ 0.0015165000000000, 0.0011563700000000, 0.0093862700000000 ] - [ -0.0000492900000000, -0.0007106300000000, 0.0036419500000000 ] - [ -0.0051276500000000, -0.0019685900000000, -0.0055847600000000 ] - [ -0.0053819400000000, 0.0034948000000000, -0.0055991500000000 ] - [ 0.0010063700000000, 0.0024648200000000, 0.0038436000000000 ] - [ 0.0023573200000000, -0.0015751400000000, 0.0038443800000000 ] - [ 0.0009490900000000, 0.0019176900000000, -0.0013960400000000 ] - [ 0.0015764300000000, 0.0001116500000000, -0.0013922100000000 ] - [ 0.0011337600000000, 0.0012800100000000, 0.0007119900000000 ] - [ 0.0009344500000000, 0.0006549100000000, 0.0007114300000000 ] - [ 0.0046859200000000, 0.0017888000000000, -0.0035133000000000 ] - [ 0.0020814200000000, -0.0001843800000000, -0.0020637400000000 ] - [ -0.0019127000000000, 0.0000644600000000, 0.0021796200000000 ] - [ -0.0008371700000000, 0.0006228500000000, 0.0014163700000000 ] - [ -0.0409281900000000, 0.0179548200000000, 0.0440053600000000 ] - [ -0.0005860600000000, -0.0002005300000000, 0.0002503800000000 ] - [ 0.0000794800000000, -0.0003700200000000, -0.0011542900000000 ] - [ -0.0001516600000000, -0.0001893500000000, -0.0004753900000000 ] - [ 0.0009877200000000, -0.0002420700000000, 0.0006833700000000 ] - [ 0.0008995300000000, 0.0002646700000000, 0.0008242800000000 ] - [ 0.0001704900000000, -0.0000724100000000, -0.0000525500000000 ] - [ 0.0002277400000000, -0.0003827300000000, 0.0000281500000000 ] - [ -0.0007183500000000, -0.0000579600000000, -0.0000239500000000 ] - [ -0.0004775100000000, -0.0002144900000000, -0.0001099400000000 ] - [ -0.0004794300000000, -0.0001915300000000, -0.0002777700000000 ] - [ -0.0004938000000000, -0.0002390700000000, -0.0002853800000000 ] - [ -0.0005918900000000, -0.0008560800000000, 0.0009877500000000 ] - [ -0.0001980800000000, -0.0004169600000000, 0.0005506700000000 ] - [ 0.0007098800000000, 0.0000546400000000, 0.0000570700000000 ] - [ 0.0005724900000000, -0.0001078600000000, 0.0000895400000000 ] - [ 0.1036687100000000, 0.0619437600000000, 0.1365530700000000 ] - [ 0.0004867900000000, 0.0007357300000000, 0.0024888500000000 ] - [ -0.0008397200000000, -0.0009696500000000, -0.0054954800000000 ] - [ -0.0002443300000000, -0.0005096300000000, -0.0009389200000000 ] - [ -0.0391704200000000, -0.0606176800000000, 0.3432694300000000 ] - [ 0.0015368900000000, -0.0005327700000000, 0.0060066700000000 ] - [ 0.0010448300000000, 0.0001160100000000, -0.0080359500000000 ] - [ -0.0004277200000000, 0.0007301100000000, -0.0032444300000000 ] - [ -0.0029534100000000, -0.0391641500000000, 0.0619706000000000 ] - [ 0.0006679700000000, -0.0013769200000000, 0.0044609800000000 ] - [ -0.0005102300000000, -0.0000074900000000, -0.0023053400000000 ] - [ 0.0003627200000000, 0.0009531300000000, -0.0039953200000000 ] - [ 0.0056020500000000, 0.0017096100000000, 0.0008269700000000 ] - [ 0.0014504500000000, -0.0005896100000000, 0.0009406900000000 ] - [ -0.0016873900000000, -0.0008587300000000, -0.0026893800000000 ] - [ -0.0005501900000000, 0.0017975700000000, -0.0009607800000000 ] - [ 0.0007580300000000, 0.0005440200000000, 0.0040659100000000 ] - [ -0.0002296400000000, -0.0015867100000000, 0.0050888000000000 ] - [ 0.0001252300000000, -0.0001363300000000, -0.0021796000000000 ] - [ 0.0005993700000000, -0.0007396800000000, -0.0020951200000000 ] - [ 0.0058750000000000, -0.0048536900000000, -0.0006894900000000 ] - [ 0.0044416800000000, 0.0005900400000000, 0.0000343600000000 ] - [ -0.0017846900000000, 0.0033497300000000, -0.0039077000000000 ] - [ -0.0004986500000000, -0.0021660100000000, -0.0024415200000000 ] - [ -0.0008263600000000, -0.0003542000000000, 0.0006813500000000 ] - [ -0.0006032700000000, -0.0007314100000000, 0.0005582800000000 ] - [ -0.0012197100000000, -0.0004576500000000, 0.0001447900000000 ] - [ -0.0015054200000000, -0.0005907900000000, 0.0001263600000000 ] - [ -0.0007071600000000, -0.0001901800000000, 0.0006322900000000 ] - [ -0.0005903900000000, -0.0005513600000000, 0.0006669400000000 ] - [ -0.0005276400000000, 0.0001247200000000, -0.0008154100000000 ] - [ -0.0005324400000000, -0.0003680500000000, -0.0007606700000000 ] - [ -0.0014354300000000, -0.0005808400000000, 0.0007760100000000 ] - [ -0.0005289300000000, 0.0008137300000000, 0.0005911000000000 ] - [ -0.0004560700000000, -0.0000726700000000, -0.0001416700000000 ] - [ -0.0003673700000000, 0.0003956000000000, -0.0000724300000000 ] - [ -0.0013104400000000, -0.0007347600000000, 0.0005755000000000 ] - [ -0.0018610800000000, 0.0004777100000000, 0.0009097100000000 ] - [ 0.0005764900000000, 0.0007818700000000, -0.0009459400000000 ] - [ 0.0005318600000000, 0.0005166100000000, -0.0012039300000000 ] - [ 0.0001107400000000, 0.0000687800000000, 0.0033286300000000 ] - [ -0.0000738600000000, 0.0001637200000000, 0.0023895900000000 ] - [ 0.0004492100000000, -0.0006175000000000, -0.0013566100000000 ] - [ 0.0002282200000000, -0.0002608700000000, -0.0007218100000000 ] - [ -0.0020176300000000, -0.0002417600000000, -0.0005852000000000 ] - [ -0.0006297000000000, 0.0000352300000000, -0.0006576900000000 ] - [ 0.0006952100000000, -0.0003416600000000, -0.0007457000000000 ] - [ 0.0005108300000000, -0.0002937200000000, -0.0007658800000000 ]- atom: 33 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ 0.0097727600000000, -0.0011172800000000, -0.0111143200000000 ] - [ 0.0009785700000000, 0.0003712100000000, -0.0001114500000000 ] - [ -0.0061702000000000, 0.0002093600000000, -0.0114528400000000 ] - [ 0.0002375100000000, -0.0004348900000000, 0.0001356600000000 ] - [ -0.0012228100000000, -0.0076802700000000, 0.0029815200000000 ] - [ -0.0016583500000000, 0.0047511000000000, 0.0010843300000000 ] - [ 0.0009084800000000, 0.0002085300000000, -0.0017289300000000 ] - [ 0.0004313500000000, -0.0003389300000000, -0.0015158800000000 ] - [ -0.0006155300000000, -0.0000998300000000, 0.0001053500000000 ] - [ -0.0005415100000000, -0.0001113000000000, 0.0000613300000000 ] - [ -0.0001624700000000, -0.0002214500000000, -0.0000962500000000 ] - [ -0.0000996700000000, -0.0000279600000000, -0.0000342000000000 ] - [ -0.0002441400000000, -0.0000715600000000, 0.0001623000000000 ] - [ -0.0001045600000000, -0.0002135500000000, 0.0000978800000000 ] - [ -0.0002362000000000, -0.0001619700000000, -0.0004481800000000 ] - [ -0.0001880600000000, -0.0000912000000000, -0.0003354300000000 ] - [ -0.0078204200000000, 0.0010364100000000, 0.0046070200000000 ] - [ 0.0002749800000000, -0.0002458400000000, 0.0008063900000000 ] - [ 0.0008979400000000, -0.0001109700000000, -0.0018691600000000 ] - [ 0.0005133100000000, -0.0000832700000000, -0.0010588600000000 ] - [ -0.0036236000000000, 0.0170101800000000, -0.0052962000000000 ] - [ -0.0027158100000000, -0.0164949400000000, -0.0016071000000000 ] - [ 0.0011727000000000, -0.0037738300000000, -0.0035847700000000 ] - [ 0.0012587600000000, 0.0036704900000000, -0.0037489000000000 ] - [ 0.0009658700000000, -0.0011507300000000, 0.0017068000000000 ] - [ 0.0012651200000000, 0.0008009500000000, 0.0016062400000000 ] - [ -0.0007937700000000, -0.0002655700000000, -0.0016004300000000 ] - [ -0.0003171300000000, -0.0000860100000000, -0.0010847100000000 ] - [ -0.0006778300000000, -0.0001878300000000, 0.0007639900000000 ] - [ -0.0002398300000000, -0.0000901400000000, 0.0002937400000000 ] - [ -0.0008247700000000, -0.0000453700000000, -0.0006290500000000 ] - [ -0.0004009700000000, -0.0001027600000000, -0.0001306400000000 ] - [ 0.0455257700000000, -0.0105321500000000, 0.5845967700000000 ] - [ 0.0009476400000000, 0.0010229200000000, 0.0064781900000000 ] - [ -0.0003133300000000, 0.0002571700000000, -0.0099340000000000 ] - [ 0.0012522200000000, 0.0021077900000000, -0.0041585500000000 ] - [ 0.0039444500000000, 0.0033432800000000, 0.0060547600000000 ] - [ 0.0041538100000000, -0.0020777800000000, 0.0060435600000000 ] - [ -0.0022092900000000, -0.0010692000000000, -0.0033537500000000 ] - [ -0.0035807700000000, 0.0029893400000000, -0.0033713300000000 ] - [ 0.0002414900000000, -0.0005125200000000, 0.0009028300000000 ] - [ -0.0003796700000000, 0.0012799900000000, 0.0008983600000000 ] - [ 0.0000553400000000, 0.0001203100000000, -0.0012016000000000 ] - [ 0.0002549400000000, 0.0007434500000000, -0.0011996300000000 ] - [ -0.0058747300000000, -0.0003961700000000, 0.0039779300000000 ] - [ -0.0032794700000000, 0.0015853300000000, 0.0025443300000000 ] - [ 0.0007369400000000, 0.0013332500000000, -0.0016912700000000 ] - [ -0.0003457100000000, 0.0007786100000000, -0.0009268300000000 ] - [ 0.0404106000000000, -0.0185590800000000, -0.0439183500000000 ] - [ -0.0002828200000000, -0.0001755100000000, -0.0006743000000000 ] - [ -0.0009518300000000, -0.0000061000000000, 0.0007362000000000 ] - [ -0.0007191100000000, -0.0001856700000000, 0.0000520200000000 ] - [ -0.0001163600000000, -0.0001347200000000, -0.0002560000000000 ] - [ -0.0000329100000000, -0.0006369600000000, -0.0003985600000000 ] - [ 0.0007032100000000, -0.0003038100000000, 0.0004779800000000 ] - [ 0.0006427000000000, 0.0000083600000000, 0.0003963300000000 ] - [ -0.0001502000000000, -0.0003184700000000, -0.0003995100000000 ] - [ -0.0003899600000000, -0.0001618900000000, -0.0003142800000000 ] - [ -0.0003887400000000, -0.0001846200000000, -0.0001471500000000 ] - [ -0.0003741300000000, -0.0001372200000000, -0.0001394600000000 ] - [ 0.0014464700000000, 0.0004787100000000, -0.0005623100000000 ] - [ 0.0010631700000000, 0.0000379700000000, -0.0001244000000000 ] - [ 0.0001539700000000, -0.0004321800000000, 0.0003706500000000 ] - [ 0.0002937900000000, -0.0002694400000000, 0.0003360800000000 ] - [ -0.1098060800000000, -0.0655509800000000, -0.1373306200000000 ] - [ -0.0018162100000000, -0.0015259700000000, -0.0014501100000000 ] - [ -0.0004773200000000, 0.0001914800000000, 0.0065602400000000 ] - [ -0.0010794300000000, -0.0002787500000000, 0.0019936500000000 ] - [ 0.0364921900000000, 0.0545214600000000, -0.3216348500000000 ] - [ -0.0022408100000000, 0.0001037500000000, -0.0063911100000000 ] - [ -0.0017628600000000, -0.0005311500000000, 0.0077120900000000 ] - [ -0.0002702600000000, -0.0011554600000000, 0.0028676600000000 ] - [ 0.0023461600000000, 0.0383249300000000, -0.0605955200000000 ] - [ -0.0011624000000000, 0.0019744600000000, -0.0039234300000000 ] - [ 0.0000153800000000, 0.0006081300000000, 0.0028694900000000 ] - [ -0.0008590100000000, -0.0003378300000000, 0.0045557200000000 ] - [ -0.0050893700000000, -0.0010778100000000, -0.0013596000000000 ] - [ -0.0009526600000000, 0.0011938400000000, -0.0014777000000000 ] - [ 0.0021925600000000, 0.0014753400000000, 0.0021347300000000 ] - [ 0.0010502600000000, -0.0011964800000000, 0.0004163600000000 ] - [ -0.0000596700000000, -0.0009456300000000, -0.0036488100000000 ] - [ 0.0009233000000000, 0.0011593000000000, -0.0046777900000000 ] - [ 0.0005837200000000, -0.0002801500000000, 0.0025804400000000 ] - [ 0.0001055100000000, 0.0003273200000000, 0.0024919100000000 ] - [ -0.0045227900000000, 0.0040296700000000, -0.0003570500000000 ] - [ -0.0031298800000000, -0.0013801700000000, -0.0010748800000000 ] - [ 0.0031358400000000, -0.0041602800000000, 0.0028669500000000 ] - [ 0.0018286100000000, 0.0013803700000000, 0.0013884900000000 ] - [ -0.0004935800000000, -0.0004324300000000, 0.0003663600000000 ] - [ -0.0007125500000000, -0.0000572600000000, 0.0004901100000000 ] - [ -0.0001032800000000, -0.0003297100000000, 0.0009052600000000 ] - [ 0.0001854000000000, -0.0001964300000000, 0.0009261800000000 ] - [ 0.0000050000000000, -0.0002225400000000, -0.0010241500000000 ] - [ -0.0001076900000000, 0.0001357000000000, -0.0010622000000000 ] - [ -0.0001731900000000, -0.0005370400000000, 0.0004184500000000 ] - [ -0.0001671300000000, -0.0000470000000000, 0.0003629000000000 ] - [ 0.0009376300000000, 0.0011833400000000, -0.0002280800000000 ] - [ 0.0000393800000000, -0.0001972100000000, -0.0000440400000000 ] - [ -0.0000333600000000, 0.0006811100000000, 0.0006886400000000 ] - [ -0.0001202800000000, 0.0002134100000000, 0.0006198200000000 ] - [ 0.0017978800000000, 0.0013534800000000, -0.0011168400000000 ] - [ 0.0023554500000000, 0.0001344200000000, -0.0014533500000000 ] - [ -0.0000925200000000, -0.0001716200000000, 0.0003980600000000 ] - [ -0.0000464000000000, 0.0000895100000000, 0.0006550000000000 ] - [ 0.0006051000000000, -0.0004789700000000, -0.0029209600000000 ] - [ 0.0007776600000000, -0.0005792700000000, -0.0019891400000000 ] - [ 0.0002485500000000, 0.0002060800000000, 0.0017565600000000 ] - [ 0.0004697600000000, -0.0001548300000000, 0.0011192100000000 ] - [ 0.0033427700000000, -0.0005443100000000, -0.0004572700000000 ] - [ 0.0019568800000000, -0.0008260000000000, -0.0003880300000000 ] - [ 0.0006189600000000, -0.0004421300000000, -0.0003094900000000 ] - [ 0.0008076200000000, -0.0004934900000000, -0.0002892000000000 ]- atom: 49 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ -0.0004931100000000, -0.0000785800000000, 0.0005572500000000 ] - [ 0.0000652300000000, -0.0001203900000000, 0.0001063200000000 ] - [ 0.0002332600000000, 0.0002517900000000, -0.0012798100000000 ] - [ 0.0001246900000000, -0.0001260700000000, 0.0000335700000000 ] - [ 0.0004289800000000, -0.0014159600000000, 0.0000050000000000 ] - [ -0.0000752000000000, 0.0003144400000000, -0.0002398900000000 ] - [ 0.0002149900000000, -0.0001853900000000, -0.0000137700000000 ] - [ 0.0001445900000000, -0.0000564700000000, 0.0000045600000000 ] - [ -0.0002136500000000, -0.0001121400000000, 0.0000135300000000 ] - [ -0.0001854700000000, -0.0001057400000000, 0.0000403200000000 ] - [ -0.0002500700000000, -0.0001210400000000, 0.0001624500000000 ] - [ -0.0001966900000000, -0.0001167400000000, 0.0000751400000000 ] - [ -0.0002392100000000, -0.0001666700000000, -0.0000312200000000 ] - [ -0.0001916700000000, -0.0000092600000000, -0.0000389600000000 ] - [ -0.0001009900000000, -0.0001401300000000, -0.0000653200000000 ] - [ -0.0000548200000000, -0.0001123500000000, -0.0000807200000000 ] - [ -0.0014126700000000, 0.0000989500000000, 0.0003333000000000 ] - [ 0.0001272500000000, -0.0001190700000000, -0.0001195600000000 ] - [ 0.0001284600000000, -0.0000660000000000, -0.0000637300000000 ] - [ 0.0001687000000000, -0.0001050700000000, -0.0000478800000000 ] - [ 0.0004128400000000, -0.0003236400000000, -0.0002928600000000 ] - [ 0.0002127600000000, 0.0002581200000000, 0.0002563900000000 ] - [ 0.0006520100000000, 0.0003434100000000, 0.0007809200000000 ] - [ 0.0002627900000000, -0.0002572600000000, 0.0000734700000000 ] - [ -0.0008325400000000, 0.0003737400000000, -0.0003179000000000 ] - [ -0.0002031600000000, -0.0006690600000000, -0.0001329400000000 ] - [ 0.0001253100000000, -0.0000670100000000, 0.0000112900000000 ] - [ 0.0002114600000000, -0.0001250900000000, 0.0000150200000000 ] - [ -0.0005122200000000, -0.0001192900000000, 0.0001344100000000 ] - [ -0.0003551100000000, -0.0000788100000000, 0.0000437400000000 ] - [ -0.0005022900000000, -0.0000988100000000, -0.0000614100000000 ] - [ -0.0003468400000000, -0.0000764100000000, 0.0000504600000000 ] - [ 0.1322692600000000, -0.0474281500000000, -0.0386348400000000 ] - [ 0.0010057100000000, 0.0013201600000000, -0.0003934200000000 ] - [ 0.0009374600000000, 0.0006941900000000, 0.0002753500000000 ] - [ 0.0008207300000000, 0.0010355100000000, 0.0000419300000000 ] - [ -0.0005320300000000, 0.0002008000000000, 0.0007983700000000 ] - [ -0.0007230300000000, 0.0010281600000000, 0.0007129600000000 ] - [ -0.0005925500000000, 0.0000297200000000, -0.0000225300000000 ] - [ -0.0007887700000000, 0.0009397600000000, 0.0000333900000000 ] - [ -0.0000120700000000, 0.0001013200000000, -0.0005350600000000 ] - [ 0.0000664600000000, 0.0007362100000000, -0.0002916300000000 ] - [ 0.0003439400000000, 0.0005210500000000, -0.0002910200000000 ] - [ 0.0003825600000000, 0.0006880000000000, -0.0003052800000000 ] - [ -0.0010214800000000, 0.0004534500000000, -0.0007809100000000 ] - [ -0.0006339800000000, 0.0009315300000000, -0.0003922000000000 ] - [ -0.0013894600000000, 0.0003682900000000, 0.0005194500000000 ] - [ -0.0007605500000000, 0.0010330700000000, 0.0003835400000000 ] - [ -0.1439747200000000, 0.0526178500000000, 0.0409344300000000 ] - [ -0.0004843100000000, -0.0002080600000000, -0.0001892800000000 ] - [ -0.0004888200000000, -0.0001773900000000, -0.0002147700000000 ] - [ -0.0004461800000000, -0.0002053900000000, -0.0002259300000000 ] - [ 0.0004561100000000, -0.0001852300000000, 0.0001727600000000 ] - [ 0.0004558100000000, -0.0001271100000000, 0.0001405300000000 ] - [ 0.0004277600000000, -0.0001989500000000, 0.0002172600000000 ] - [ 0.0004273700000000, -0.0001288900000000, 0.0001990700000000 ] - [ -0.0003243100000000, -0.0002088900000000, -0.0002357700000000 ] - [ -0.0003237000000000, -0.0001691800000000, -0.0001867900000000 ] - [ -0.0003935100000000, -0.0002003800000000, -0.0002186300000000 ] - [ -0.0003934200000000, -0.0001876500000000, -0.0002176100000000 ] - [ 0.0004754200000000, -0.0001813900000000, 0.0002342400000000 ] - [ 0.0004111300000000, -0.0002260200000000, 0.0002698300000000 ] - [ 0.0005360000000000, -0.0000991600000000, 0.0002862500000000 ] - [ 0.0004705200000000, -0.0002053800000000, 0.0002057400000000 ] - [ 0.0161607700000000, -0.0021014800000000, 0.0020918100000000 ] - [ -0.0009737000000000, -0.0007219100000000, 0.0004661100000000 ] - [ -0.0008906600000000, -0.0004122500000000, 0.0001244000000000 ] - [ -0.0008926500000000, -0.0005442200000000, 0.0003567900000000 ] - [ -0.0015205500000000, -0.0020511900000000, -0.0037028400000000 ] - [ -0.0004686900000000, -0.0004278700000000, -0.0000079400000000 ] - [ -0.0007513400000000, -0.0000447200000000, -0.0004126000000000 ] - [ -0.0005364200000000, -0.0003511400000000, -0.0003956700000000 ] - [ -0.0039046900000000, -0.0001440900000000, -0.0005886900000000 ] - [ -0.0006967800000000, -0.0001729000000000, 0.0004201300000000 ] - [ -0.0003568700000000, 0.0003177700000000, 0.0001025500000000 ] - [ -0.0004318200000000, 0.0000668300000000, -0.0000092000000000 ] - [ 0.0003707300000000, 0.0005986100000000, -0.0005890600000000 ] - [ 0.0002813100000000, 0.0000784600000000, -0.0003847900000000 ] - [ 0.0005317000000000, 0.0006809000000000, 0.0002241400000000 ] - [ 0.0002867500000000, 0.0001443300000000, -0.0002244400000000 ] - [ 0.0004504800000000, -0.0006197000000000, -0.0001342300000000 ] - [ 0.0004891900000000, 0.0002181900000000, -0.0001482200000000 ] - [ 0.0003525500000000, -0.0002645600000000, 0.0003196600000000 ] - [ 0.0002894100000000, -0.0000395300000000, 0.0003838800000000 ] - [ 0.0006616200000000, -0.0006082800000000, -0.0007026100000000 ] - [ 0.0003242500000000, -0.0002035200000000, -0.0007344900000000 ] - [ 0.0006315500000000, -0.0008099500000000, -0.0001540500000000 ] - [ 0.0003757400000000, -0.0000362200000000, -0.0003022300000000 ] - [ -0.0002629600000000, -0.0003380800000000, 0.0006070700000000 ] - [ 0.0002523100000000, -0.0001727900000000, 0.0006607900000000 ] - [ -0.0004887300000000, -0.0003563200000000, 0.0005751900000000 ] - [ -0.0004344400000000, -0.0003302700000000, 0.0006002200000000 ] - [ -0.0001634800000000, -0.0002476700000000, -0.0002163300000000 ] - [ -0.0001554800000000, -0.0001294900000000, -0.0001454100000000 ] - [ -0.0002199400000000, -0.0002659500000000, -0.0001791100000000 ] - [ -0.0002054100000000, -0.0001621800000000, -0.0002157500000000 ] - [ 0.0002712200000000, 0.0006052900000000, 0.0002521000000000 ] - [ -0.0000359500000000, 0.0002035200000000, 0.0002889500000000 ] - [ -0.0000915000000000, 0.0004244300000000, 0.0002942100000000 ] - [ -0.0001441200000000, 0.0002921800000000, 0.0002928500000000 ] - [ 0.0002452700000000, 0.0005264100000000, -0.0000708400000000 ] - [ 0.0002567500000000, 0.0001393000000000, 0.0001135000000000 ] - [ 0.0003935100000000, 0.0005735900000000, -0.0003759700000000 ] - [ 0.0003641000000000, 0.0001204700000000, -0.0005668000000000 ] - [ 0.0014493700000000, 0.0000614200000000, 0.0009097900000000 ] - [ 0.0005284500000000, -0.0004807000000000, 0.0007052000000000 ] - [ 0.0006056800000000, -0.0001424000000000, -0.0001477700000000 ] - [ 0.0004105000000000, -0.0003227000000000, 0.0000618900000000 ] - [ 0.0011001200000000, -0.0004476400000000, -0.0002391800000000 ] - [ 0.0009023300000000, -0.0004949300000000, -0.0003394800000000 ] - [ 0.0012002200000000, -0.0003528000000000, -0.0005194600000000 ] - [ 0.0008893500000000, -0.0004840900000000, -0.0005446800000000 ]- atom: 49 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ 0.0003787000000000, -0.0001569900000000, -0.0004116400000000 ] - [ -0.0001679900000000, -0.0001160800000000, 0.0000276000000000 ] - [ -0.0003389300000000, -0.0004895800000000, 0.0014071000000000 ] - [ -0.0002275200000000, -0.0001099400000000, 0.0000973400000000 ] - [ -0.0003303900000000, 0.0011726200000000, -0.0001412700000000 ] - [ 0.0001646300000000, -0.0005455900000000, 0.0000996900000000 ] - [ -0.0001111200000000, -0.0000541700000000, -0.0001173900000000 ] - [ -0.0000418100000000, -0.0001802000000000, -0.0001354800000000 ] - [ 0.0001093400000000, -0.0001241000000000, 0.0001178300000000 ] - [ 0.0000822100000000, -0.0001279900000000, 0.0000930500000000 ] - [ 0.0001442400000000, -0.0001152600000000, -0.0000272700000000 ] - [ 0.0000926800000000, -0.0001198200000000, 0.0000583400000000 ] - [ 0.0003398100000000, -0.0000711700000000, -0.0001022200000000 ] - [ 0.0002909500000000, -0.0002255400000000, -0.0000928600000000 ] - [ 0.0002030900000000, -0.0000971900000000, -0.0000664500000000 ] - [ 0.0001558100000000, -0.0001244100000000, -0.0000523400000000 ] - [ 0.0017463500000000, -0.0002936800000000, -0.0004339100000000 ] - [ 0.0002034400000000, -0.0000714000000000, 0.0000222000000000 ] - [ 0.0002027300000000, -0.0001262100000000, -0.0000311600000000 ] - [ 0.0001638400000000, -0.0000863100000000, -0.0000477000000000 ] - [ -0.0007360100000000, 0.0001221800000000, 0.0003898300000000 ] - [ -0.0005376000000000, -0.0004405400000000, -0.0001469700000000 ] - [ -0.0009747000000000, -0.0005334500000000, -0.0006798900000000 ] - [ -0.0005897800000000, 0.0000649700000000, 0.0000168300000000 ] - [ 0.0011447900000000, -0.0005532200000000, 0.0002135600000000 ] - [ 0.0005352200000000, 0.0004686200000000, 0.0000345400000000 ] - [ 0.0002090400000000, -0.0001242000000000, -0.0001058800000000 ] - [ 0.0001249100000000, -0.0000672600000000, -0.0001096100000000 ] - [ 0.0001763000000000, -0.0000729900000000, -0.0000390900000000 ] - [ 0.0000189200000000, -0.0001128800000000, 0.0000518000000000 ] - [ 0.0001659800000000, -0.0000937800000000, 0.0001581800000000 ] - [ 0.0000110200000000, -0.0001151100000000, 0.0000461800000000 ] - [ -0.1364179800000000, 0.0521003800000000, 0.0407244100000000 ] - [ 0.0001945100000000, 0.0000875900000000, -0.0000979400000000 ] - [ 0.0002606300000000, 0.0007005100000000, -0.0007557000000000 ] - [ 0.0003746700000000, 0.0003662700000000, -0.0005270900000000 ] - [ -0.0006640700000000, 0.0011904200000000, -0.0003089600000000 ] - [ -0.0004781600000000, 0.0003759600000000, -0.0002209900000000 ] - [ -0.0006012600000000, 0.0013660500000000, 0.0005118200000000 ] - [ -0.0004087500000000, 0.0004598700000000, 0.0004520700000000 ] - [ 0.0011971500000000, 0.0012908000000000, 0.0000401400000000 ] - [ 0.0011233600000000, 0.0006609800000000, -0.0001975800000000 ] - [ 0.0008462700000000, 0.0008752800000000, -0.0001967700000000 ] - [ 0.0008085900000000, 0.0007094200000000, -0.0001824800000000 ] - [ -0.0001733000000000, 0.0009404200000000, 0.0012590800000000 ] - [ -0.0005570500000000, 0.0004689800000000, 0.0008677800000000 ] - [ 0.0001820500000000, 0.0010187200000000, -0.0000246300000000 ] - [ -0.0004327600000000, 0.0003693800000000, 0.0001080500000000 ] - [ 0.1485604500000000, -0.0561825100000000, -0.0438306100000000 ] - [ -0.0003850600000000, -0.0001685600000000, -0.0002343500000000 ] - [ -0.0003803300000000, -0.0001991600000000, -0.0002093600000000 ] - [ -0.0004222600000000, -0.0001713800000000, -0.0001982500000000 ] - [ 0.0004137000000000, -0.0001915400000000, 0.0002506600000000 ] - [ 0.0004132400000000, -0.0002486900000000, 0.0002832300000000 ] - [ 0.0004417100000000, -0.0001780000000000, 0.0002068300000000 ] - [ 0.0004412300000000, -0.0002475400000000, 0.0002248100000000 ] - [ -0.0005436500000000, -0.0001681400000000, -0.0001884200000000 ] - [ -0.0005428200000000, -0.0002073900000000, -0.0002367900000000 ] - [ -0.0004747500000000, -0.0001766000000000, -0.0002056400000000 ] - [ -0.0004746800000000, -0.0001892500000000, -0.0002066700000000 ] - [ 0.0003935800000000, -0.0001953100000000, 0.0001900100000000 ] - [ 0.0004564800000000, -0.0001516700000000, 0.0001556500000000 ] - [ 0.0003358000000000, -0.0002751700000000, 0.0001387100000000 ] - [ 0.0003983000000000, -0.0001718100000000, 0.0002183600000000 ] - [ -0.0178077800000000, 0.0013178200000000, -0.0011009700000000 ] - [ -0.0003504700000000, -0.0000722600000000, 0.0005829000000000 ] - [ -0.0004322700000000, -0.0003741200000000, 0.0009184300000000 ] - [ -0.0004335500000000, -0.0002462900000000, 0.0006885100000000 ] - [ 0.0009045900000000, 0.0016437800000000, 0.0032650400000000 ] - [ -0.0002356700000000, 0.0000097700000000, -0.0003875800000000 ] - [ 0.0000451800000000, -0.0003660500000000, 0.0000102100000000 ] - [ -0.0001688400000000, -0.0000653000000000, -0.0000042500000000 ] - [ 0.0035171600000000, 0.0006537700000000, 0.0011282800000000 ] - [ 0.0001999400000000, 0.0007810900000000, 0.0001285600000000 ] - [ -0.0001342100000000, 0.0002937000000000, 0.0004413900000000 ] - [ -0.0000603100000000, 0.0005388600000000, 0.0005524300000000 ] - [ 0.0001269600000000, 0.0000155600000000, 0.0000414500000000 ] - [ 0.0002120500000000, 0.0005283000000000, -0.0001622900000000 ] - [ -0.0000409000000000, -0.0000704500000000, -0.0007714300000000 ] - [ 0.0002071100000000, 0.0004663300000000, -0.0003204200000000 ] - [ 0.0002611300000000, 0.0002024300000000, 0.0005299800000000 ] - [ 0.0002170100000000, -0.0006302500000000, 0.0005465000000000 ] - [ 0.0003519600000000, -0.0001502200000000, 0.0000794600000000 ] - [ 0.0004134900000000, -0.0003743400000000, 0.0000139500000000 ] - [ 0.0006670800000000, -0.0001858700000000, -0.0003506000000000 ] - [ 0.0009973300000000, -0.0005828200000000, -0.0003174900000000 ] - [ 0.0006918900000000, 0.0000220600000000, -0.0008918800000000 ] - [ 0.0009459700000000, -0.0007519600000000, -0.0007447100000000 ] - [ -0.0010583600000000, -0.0004496300000000, 0.0004424300000000 ] - [ -0.0015599700000000, -0.0006121900000000, 0.0003894900000000 ] - [ -0.0008349600000000, -0.0004318400000000, 0.0004718200000000 ] - [ -0.0008859100000000, -0.0004564300000000, 0.0004512800000000 ] - [ -0.0005398500000000, -0.0001663900000000, -0.0001794100000000 ] - [ -0.0005438800000000, -0.0002840200000000, -0.0002525300000000 ] - [ -0.0004822600000000, -0.0001483700000000, -0.0002183200000000 ] - [ -0.0004961600000000, -0.0002518200000000, -0.0001838400000000 ] - [ -0.0007590500000000, 0.0000056200000000, 0.0002954200000000 ] - [ -0.0004515300000000, 0.0004076200000000, 0.0002579100000000 ] - [ -0.0003979600000000, 0.0001876000000000, 0.0002520900000000 ] - [ -0.0003440600000000, 0.0003175300000000, 0.0002539900000000 ] - [ 0.0002454200000000, 0.0000888500000000, -0.0004726300000000 ] - [ 0.0002311600000000, 0.0004678800000000, -0.0006515400000000 ] - [ 0.0000993700000000, 0.0000450800000000, -0.0001718800000000 ] - [ 0.0001273000000000, 0.0004878500000000, 0.0000144500000000 ] - [ -0.0007212000000000, -0.0004687100000000, -0.0004974700000000 ] - [ 0.0001761000000000, 0.0000581600000000, -0.0002974600000000 ] - [ 0.0001026800000000, -0.0002698000000000, 0.0005368200000000 ] - [ 0.0002917100000000, -0.0000941500000000, 0.0003336700000000 ] - [ 0.0002252700000000, -0.0003381900000000, -0.0008070400000000 ] - [ 0.0004224400000000, -0.0002964200000000, -0.0007082200000000 ] - [ 0.0001305700000000, -0.0004335500000000, -0.0005297500000000 ] - [ 0.0004352200000000, -0.0003058800000000, -0.0005070700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000831500000000, -0.0001431800000000, 0.0000155500000000 ] - [ -0.0000108400000000, -0.0002130100000000, 0.0000115200000000 ] - [ 0.0000301200000000, 0.0001744800000000, -0.0002227500000000 ] - [ -0.0000281200000000, -0.0002408400000000, 0.0001623900000000 ] - [ -0.0002446900000000, -0.0004891400000000, -0.0000689400000000 ] - [ 0.0015561400000000, -0.0005741500000000, 0.0007643900000000 ] - [ 0.0000484100000000, -0.0001157000000000, -0.0000777600000000 ] - [ 0.0001043000000000, -0.0001337600000000, -0.0001231400000000 ] - [ -0.0000284500000000, -0.0001506100000000, 0.0000966000000000 ] - [ -0.0000498900000000, -0.0001049700000000, 0.0000865400000000 ] - [ -0.0000149400000000, -0.0001373900000000, 0.0000104700000000 ] - [ -0.0000495400000000, -0.0001067700000000, 0.0000763700000000 ] - [ 0.0001414700000000, -0.0000469500000000, -0.0001091600000000 ] - [ 0.0001048400000000, -0.0002018100000000, -0.0000787600000000 ] - [ 0.0000713900000000, -0.0000831600000000, -0.0000538800000000 ] - [ 0.0000563400000000, -0.0001408500000000, -0.0000611500000000 ] - [ -0.0002214000000000, 0.0000730200000000, 0.0001537100000000 ] - [ 0.0003284600000000, -0.0002573800000000, -0.0000318300000000 ] - [ 0.0002127700000000, -0.0000204200000000, -0.0000746500000000 ] - [ 0.0002086000000000, -0.0001632500000000, -0.0000630500000000 ] - [ -0.0002899300000000, -0.0004115400000000, 0.0004431800000000 ] - [ -0.0005432000000000, -0.0001133500000000, -0.0013747400000000 ] - [ -0.0003042600000000, -0.0003976900000000, -0.0003171700000000 ] - [ -0.0003195300000000, -0.0001526000000000, 0.0008639000000000 ] - [ 0.0002728600000000, -0.0002624000000000, -0.0000009400000000 ] - [ -0.0002087500000000, 0.0002111600000000, -0.0000403000000000 ] - [ 0.0001543200000000, -0.0001424100000000, -0.0000648600000000 ] - [ 0.0000057100000000, -0.0000555500000000, -0.0000894200000000 ] - [ -0.0001322400000000, -0.0000597700000000, 0.0000948300000000 ] - [ -0.0001032200000000, -0.0001354600000000, 0.0000649300000000 ] - [ -0.0001437500000000, -0.0000601200000000, 0.0000089200000000 ] - [ -0.0001159800000000, -0.0001296300000000, 0.0000434000000000 ] - [ -0.0487223800000000, 0.0529024900000000, 0.0178616100000000 ] - [ 0.0002248000000000, -0.0006789200000000, -0.0002603500000000 ] - [ 0.0006053000000000, 0.0012025900000000, -0.0004229800000000 ] - [ 0.0005594000000000, 0.0003841500000000, -0.0002453900000000 ] - [ -0.0005495900000000, 0.0006440100000000, 0.0003003700000000 ] - [ -0.0002846700000000, 0.0004801800000000, -0.0002038200000000 ] - [ -0.0006129200000000, 0.0005743800000000, 0.0001274600000000 ] - [ -0.0003228000000000, 0.0005646000000000, 0.0004406700000000 ] - [ 0.0007346900000000, 0.0006982600000000, -0.0001150800000000 ] - [ 0.0005815600000000, 0.0007124700000000, -0.0002700600000000 ] - [ 0.0006395400000000, 0.0006625100000000, -0.0002475300000000 ] - [ 0.0006250500000000, 0.0007020400000000, -0.0002951800000000 ] - [ -0.0005323900000000, 0.0011376400000000, 0.0009020300000000 ] - [ -0.0007065700000000, 0.0005312000000000, 0.0004680300000000 ] - [ -0.0002140500000000, 0.0011281800000000, 0.0000060700000000 ] - [ -0.0006563600000000, 0.0004952600000000, 0.0001636500000000 ] - [ 0.0544847100000000, -0.0573540900000000, -0.0203322900000000 ] - [ -0.0004540300000000, -0.0001004900000000, -0.0002080000000000 ] - [ -0.0004237600000000, -0.0002291400000000, -0.0001999600000000 ] - [ -0.0004513400000000, -0.0001677300000000, -0.0002123500000000 ] - [ 0.0003734500000000, -0.0001920700000000, 0.0002818300000000 ] - [ 0.0004313700000000, -0.0001916300000000, 0.0002067900000000 ] - [ 0.0003751400000000, -0.0001836700000000, 0.0002076400000000 ] - [ 0.0004447500000000, -0.0001832400000000, 0.0002207200000000 ] - [ -0.0004148000000000, -0.0001822400000000, -0.0002076800000000 ] - [ -0.0004538400000000, -0.0001819400000000, -0.0002273600000000 ] - [ -0.0004333100000000, -0.0001832200000000, -0.0002044400000000 ] - [ -0.0004459600000000, -0.0001831800000000, -0.0002076600000000 ] - [ 0.0004276600000000, -0.0002103800000000, 0.0001878400000000 ] - [ 0.0004713400000000, -0.0001629200000000, 0.0001814700000000 ] - [ 0.0003479300000000, -0.0002608100000000, 0.0002136700000000 ] - [ 0.0004511400000000, -0.0001678600000000, 0.0002072900000000 ] - [ 0.0084963200000000, -0.0059974900000000, 0.0024651800000000 ] - [ -0.0006700900000000, 0.0004934600000000, 0.0004809500000000 ] - [ -0.0006887200000000, -0.0004872200000000, 0.0005511900000000 ] - [ -0.0006651500000000, -0.0002712500000000, 0.0005983800000000 ] - [ 0.0013800300000000, -0.0065322300000000, -0.0038239600000000 ] - [ -0.0002578900000000, 0.0002310400000000, -0.0001501900000000 ] - [ -0.0003502600000000, -0.0004403500000000, 0.0000275400000000 ] - [ -0.0003590200000000, 0.0000504500000000, -0.0001984400000000 ] - [ -0.0155327200000000, 0.0173783600000000, 0.0039678300000000 ] - [ -0.0000824600000000, 0.0013708000000000, 0.0001471000000000 ] - [ -0.0003370400000000, -0.0000926900000000, 0.0003636200000000 ] - [ -0.0001900700000000, 0.0005318600000000, 0.0003291200000000 ] - [ 0.0001831400000000, 0.0003334600000000, -0.0003211600000000 ] - [ 0.0001671600000000, 0.0004375800000000, -0.0001941700000000 ] - [ 0.0003122300000000, 0.0003746800000000, -0.0001494700000000 ] - [ 0.0001656800000000, 0.0003734700000000, -0.0003256400000000 ] - [ -0.0004015700000000, -0.0001850900000000, 0.0004469500000000 ] - [ 0.0003954800000000, -0.0001218000000000, 0.0001682800000000 ] - [ 0.0002629400000000, -0.0002122100000000, 0.0000928000000000 ] - [ 0.0003495400000000, -0.0001560300000000, 0.0002776500000000 ] - [ 0.0005307000000000, -0.0004475800000000, -0.0003653200000000 ] - [ 0.0006512900000000, -0.0003529700000000, -0.0005418100000000 ] - [ 0.0003167700000000, -0.0004946600000000, -0.0008827800000000 ] - [ 0.0007360700000000, -0.0002825100000000, -0.0004947600000000 ] - [ -0.0005584400000000, -0.0004399000000000, 0.0005276200000000 ] - [ -0.0009211400000000, -0.0003976400000000, 0.0005348100000000 ] - [ -0.0006159900000000, -0.0004241300000000, 0.0005142700000000 ] - [ -0.0006863600000000, -0.0003744000000000, 0.0005132600000000 ] - [ -0.0003703300000000, -0.0002327300000000, -0.0001966700000000 ] - [ -0.0003996700000000, -0.0001661500000000, -0.0002752700000000 ] - [ -0.0003679800000000, -0.0002380600000000, -0.0001669200000000 ] - [ -0.0003812700000000, -0.0001736200000000, -0.0001875800000000 ] - [ -0.0002774100000000, 0.0003487400000000, 0.0002667100000000 ] - [ -0.0002773000000000, 0.0002805900000000, 0.0002728000000000 ] - [ -0.0002726500000000, 0.0003341400000000, 0.0002686900000000 ] - [ -0.0002656000000000, 0.0002977900000000, 0.0002819400000000 ] - [ 0.0003398100000000, 0.0000063700000000, -0.0003800900000000 ] - [ 0.0002769800000000, 0.0004332500000000, -0.0003983400000000 ] - [ 0.0002608800000000, 0.0000043500000000, -0.0002310000000000 ] - [ 0.0002386500000000, 0.0004419800000000, -0.0001486200000000 ] - [ -0.0000258800000000, -0.0004280300000000, -0.0002275500000000 ] - [ 0.0003412500000000, 0.0000025500000000, 0.0000055200000000 ] - [ 0.0002573200000000, -0.0003050900000000, 0.0003960300000000 ] - [ 0.0003761500000000, -0.0001089400000000, 0.0002522300000000 ] - [ 0.0005755900000000, -0.0004199200000000, -0.0006937100000000 ] - [ 0.0006542600000000, -0.0003517700000000, -0.0005844000000000 ] - [ 0.0005208800000000, -0.0004716800000000, -0.0004715900000000 ] - [ 0.0006629600000000, -0.0003400000000000, -0.0005021700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000289500000000, -0.0000903400000000, 0.0001271900000000 ] - [ -0.0000909400000000, -0.0000231500000000, 0.0001211300000000 ] - [ -0.0001325300000000, -0.0004093900000000, 0.0003429100000000 ] - [ -0.0000749000000000, 0.0000033400000000, -0.0000294900000000 ] - [ 0.0003502800000000, 0.0002401700000000, -0.0000637400000000 ] - [ -0.0014598500000000, 0.0003476400000000, -0.0008989700000000 ] - [ 0.0000563800000000, -0.0001233300000000, -0.0000542400000000 ] - [ -0.0000023000000000, -0.0001019500000000, -0.0000085800000000 ] - [ -0.0000758300000000, -0.0000855500000000, 0.0000354000000000 ] - [ -0.0000544500000000, -0.0001313100000000, 0.0000469300000000 ] - [ -0.0000905700000000, -0.0000989700000000, 0.0001246500000000 ] - [ -0.0000541400000000, -0.0001297700000000, 0.0000567600000000 ] - [ -0.0000422500000000, -0.0001917200000000, -0.0000231700000000 ] - [ -0.0000048300000000, -0.0000325000000000, -0.0000540400000000 ] - [ 0.0000306400000000, -0.0001549300000000, -0.0000789200000000 ] - [ 0.0000454400000000, -0.0000967000000000, -0.0000723500000000 ] - [ 0.0005417600000000, -0.0002619500000000, -0.0002478000000000 ] - [ 0.0000042800000000, 0.0000653200000000, -0.0000652000000000 ] - [ 0.0001191400000000, -0.0001706500000000, -0.0000212700000000 ] - [ 0.0001243200000000, -0.0000285800000000, -0.0000327200000000 ] - [ -0.0000344600000000, 0.0002130600000000, -0.0003496500000000 ] - [ 0.0002122600000000, -0.0000696900000000, 0.0014748900000000 ] - [ -0.0000190100000000, 0.0002116300000000, 0.0004213300000000 ] - [ -0.0000116700000000, -0.0000359100000000, -0.0007732400000000 ] - [ 0.0000458600000000, 0.0000890800000000, -0.0000981300000000 ] - [ 0.0005508600000000, -0.0004007100000000, -0.0000530000000000 ] - [ 0.0001790000000000, -0.0000484200000000, -0.0000301200000000 ] - [ 0.0003288800000000, -0.0001364500000000, -0.0000062500000000 ] - [ -0.0002045700000000, -0.0001321500000000, 0.0000015500000000 ] - [ -0.0002321300000000, -0.0000561400000000, 0.0000309900000000 ] - [ -0.0001930200000000, -0.0001320000000000, 0.0000867400000000 ] - [ -0.0002190500000000, -0.0000617900000000, 0.0000529900000000 ] - [ 0.0490567000000000, -0.0518936800000000, -0.0179931300000000 ] - [ 0.0009710200000000, 0.0020762800000000, -0.0002298300000000 ] - [ 0.0005936800000000, 0.0001937800000000, -0.0000585800000000 ] - [ 0.0006366900000000, 0.0010166600000000, -0.0002409100000000 ] - [ -0.0006452900000000, 0.0007467800000000, 0.0001917800000000 ] - [ -0.0009117700000000, 0.0009198900000000, 0.0006932100000000 ] - [ -0.0005814600000000, 0.0008165000000000, 0.0003586500000000 ] - [ -0.0008728800000000, 0.0008345500000000, 0.0000454900000000 ] - [ 0.0004517800000000, 0.0006929900000000, -0.0003769800000000 ] - [ 0.0006086600000000, 0.0006854700000000, -0.0002167900000000 ] - [ 0.0005511400000000, 0.0007328000000000, -0.0002407000000000 ] - [ 0.0005667300000000, 0.0006947900000000, -0.0001932800000000 ] - [ -0.0006632000000000, 0.0002506300000000, -0.0004340000000000 ] - [ -0.0004872700000000, 0.0008687000000000, 0.0000140200000000 ] - [ -0.0009918300000000, 0.0002587600000000, 0.0004872400000000 ] - [ -0.0005384300000000, 0.0009064400000000, 0.0003255000000000 ] - [ -0.0543579700000000, 0.0570164800000000, 0.0195614900000000 ] - [ -0.0004144600000000, -0.0002766500000000, -0.0002156400000000 ] - [ -0.0004454000000000, -0.0001480900000000, -0.0002237800000000 ] - [ -0.0004173200000000, -0.0002096400000000, -0.0002113800000000 ] - [ 0.0004952700000000, -0.0001853700000000, 0.0001419300000000 ] - [ 0.0004375600000000, -0.0001849600000000, 0.0002164500000000 ] - [ 0.0004937500000000, -0.0001939300000000, 0.0002163000000000 ] - [ 0.0004237800000000, -0.0001934900000000, 0.0002029500000000 ] - [ -0.0004528900000000, -0.0001956500000000, -0.0002165200000000 ] - [ -0.0004130900000000, -0.0001953300000000, -0.0001960300000000 ] - [ -0.0004347800000000, -0.0001942600000000, -0.0002194100000000 ] - [ -0.0004220800000000, -0.0001942200000000, -0.0002162000000000 ] - [ 0.0004413700000000, -0.0001667600000000, 0.0002371600000000 ] - [ 0.0003967700000000, -0.0002151300000000, 0.0002431300000000 ] - [ 0.0005238800000000, -0.0001145800000000, 0.0002099800000000 ] - [ 0.0004174700000000, -0.0002098900000000, 0.0002167000000000 ] - [ -0.0097530500000000, 0.0052217500000000, -0.0014226100000000 ] - [ -0.0006570100000000, -0.0012815600000000, 0.0005638900000000 ] - [ -0.0006358900000000, -0.0003006300000000, 0.0004911800000000 ] - [ -0.0006609600000000, -0.0005184600000000, 0.0004488100000000 ] - [ -0.0020470000000000, 0.0061140700000000, 0.0033813500000000 ] - [ -0.0004461300000000, -0.0006464300000000, -0.0002455800000000 ] - [ -0.0003565800000000, 0.0000285800000000, -0.0004300400000000 ] - [ -0.0003490200000000, -0.0004679600000000, -0.0001993500000000 ] - [ 0.0148086800000000, -0.0164414300000000, -0.0033794100000000 ] - [ -0.0004185500000000, -0.0007723800000000, 0.0004020400000000 ] - [ -0.0001553500000000, 0.0007032000000000, 0.0001821500000000 ] - [ -0.0003036400000000, 0.0000755200000000, 0.0002142200000000 ] - [ 0.0003136900000000, 0.0002811200000000, -0.0002280100000000 ] - [ 0.0003247400000000, 0.0001708900000000, -0.0003528600000000 ] - [ 0.0001803400000000, 0.0002376900000000, -0.0003936200000000 ] - [ 0.0003290500000000, 0.0002391600000000, -0.0002192200000000 ] - [ 0.0011058900000000, -0.0002317800000000, -0.0000501000000000 ] - [ 0.0003119000000000, -0.0002878300000000, 0.0002274900000000 ] - [ 0.0004417800000000, -0.0002026600000000, 0.0003062200000000 ] - [ 0.0003546200000000, -0.0002566500000000, 0.0001219100000000 ] - [ 0.0007944800000000, -0.0003452700000000, -0.0006848200000000 ] - [ 0.0006686700000000, -0.0004316700000000, -0.0005096900000000 ] - [ 0.0010038300000000, -0.0002931700000000, -0.0001657400000000 ] - [ 0.0005856300000000, -0.0005046400000000, -0.0005514700000000 ] - [ -0.0007642000000000, -0.0003470300000000, 0.0005213100000000 ] - [ -0.0003892500000000, -0.0003878200000000, 0.0005145700000000 ] - [ -0.0007071800000000, -0.0003642600000000, 0.0005325900000000 ] - [ -0.0006341000000000, -0.0004124800000000, 0.0005379200000000 ] - [ -0.0003344200000000, -0.0001812000000000, -0.0002005100000000 ] - [ -0.0003011600000000, -0.0002471700000000, -0.0001236100000000 ] - [ -0.0003357400000000, -0.0001764400000000, -0.0002304600000000 ] - [ -0.0003219100000000, -0.0002400400000000, -0.0002113500000000 ] - [ -0.0002093400000000, 0.0002639200000000, 0.0002804600000000 ] - [ -0.0002116300000000, 0.0003300300000000, 0.0002739400000000 ] - [ -0.0002177600000000, 0.0002791700000000, 0.0002781200000000 ] - [ -0.0002237700000000, 0.0003124900000000, 0.0002652500000000 ] - [ 0.0001526400000000, 0.0006118600000000, -0.0001637400000000 ] - [ 0.0002127300000000, 0.0001740900000000, -0.0001428000000000 ] - [ 0.0002328600000000, 0.0006135400000000, -0.0003153100000000 ] - [ 0.0002540500000000, 0.0001673500000000, -0.0004020000000000 ] - [ 0.0007410900000000, 0.0000207200000000, 0.0006378500000000 ] - [ 0.0003637100000000, -0.0004276500000000, 0.0003966500000000 ] - [ 0.0004513900000000, -0.0001070200000000, -0.0000033000000000 ] - [ 0.0003278800000000, -0.0003070300000000, 0.0001450900000000 ] - [ 0.0007517500000000, -0.0003657100000000, -0.0003490300000000 ] - [ 0.0006710900000000, -0.0004394600000000, -0.0004638800000000 ] - [ 0.0008094000000000, -0.0003148800000000, -0.0005781500000000 ] - [ 0.0006620000000000, -0.0004504900000000, -0.0005477400000000 ]- atom: 49 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ 0.0013227200000000, -0.0003375200000000, -0.0009537500000000 ] - [ 0.0000008900000000, -0.0000980800000000, 0.0000539200000000 ] - [ -0.0002083700000000, 0.0000407800000000, -0.0004253400000000 ] - [ -0.0000426100000000, -0.0001590700000000, 0.0000762400000000 ] - [ 0.0000698300000000, -0.0006083700000000, 0.0001521200000000 ] - [ 0.0001477100000000, -0.0000760300000000, -0.0000979600000000 ] - [ 0.0001095000000000, -0.0000134900000000, -0.0002061500000000 ] - [ 0.0000793000000000, -0.0001849600000000, -0.0002046800000000 ] - [ -0.0000600900000000, -0.0001416000000000, 0.0001006000000000 ] - [ -0.0000586400000000, -0.0001055600000000, 0.0000883600000000 ] - [ -0.0000294600000000, -0.0001206600000000, 0.0000086300000000 ] - [ -0.0000467200000000, -0.0001135800000000, 0.0000456000000000 ] - [ 0.0001083900000000, -0.0000844200000000, -0.0001113400000000 ] - [ 0.0000857100000000, -0.0001684800000000, -0.0000719700000000 ] - [ 0.0000459300000000, -0.0001091300000000, -0.0000575100000000 ] - [ 0.0000503400000000, -0.0001225300000000, -0.0000738600000000 ] - [ -0.0004013300000000, 0.0000548200000000, 0.0003351400000000 ] - [ 0.0002200500000000, -0.0001211000000000, 0.0000217700000000 ] - [ 0.0003305600000000, -0.0000851100000000, -0.0002157200000000 ] - [ 0.0002207800000000, -0.0001104000000000, -0.0001167600000000 ] - [ -0.0006652200000000, 0.0013235500000000, -0.0001856100000000 ] - [ -0.0004553700000000, -0.0012010100000000, 0.0001086200000000 ] - [ -0.0002210500000000, -0.0003489100000000, -0.0002902900000000 ] - [ -0.0002495400000000, 0.0000979800000000, -0.0000915100000000 ] - [ 0.0005930700000000, -0.0006116800000000, 0.0000480500000000 ] - [ 0.0002056600000000, 0.0001366000000000, 0.0000443400000000 ] - [ 0.0000746900000000, -0.0001029800000000, -0.0001412900000000 ] - [ 0.0000787800000000, -0.0000948100000000, -0.0001073500000000 ] - [ -0.0001244500000000, -0.0000994100000000, 0.0001480300000000 ] - [ -0.0001129900000000, -0.0001078500000000, 0.0000869900000000 ] - [ -0.0001884100000000, -0.0000788400000000, -0.0000170200000000 ] - [ -0.0001358800000000, -0.0001088100000000, 0.0000226100000000 ] - [ -0.0383002100000000, 0.0184763900000000, 0.0434456900000000 ] - [ 0.0005028500000000, 0.0005730800000000, 0.0002170000000000 ] - [ 0.0002515400000000, 0.0005576600000000, -0.0011937200000000 ] - [ 0.0005843100000000, 0.0007161100000000, -0.0005087800000000 ] - [ -0.0002087600000000, 0.0011412300000000, 0.0007143100000000 ] - [ -0.0000139500000000, 0.0003391300000000, 0.0008590600000000 ] - [ -0.0006485500000000, 0.0005914900000000, -0.0000208100000000 ] - [ -0.0006213100000000, 0.0007558600000000, 0.0000597400000000 ] - [ 0.0007044500000000, 0.0006410800000000, -0.0000565400000000 ] - [ 0.0005490700000000, 0.0007787100000000, -0.0001425800000000 ] - [ 0.0006137400000000, 0.0006563000000000, -0.0003092500000000 ] - [ 0.0006289700000000, 0.0007048000000000, -0.0003167500000000 ] - [ -0.0008055300000000, 0.0008507200000000, 0.0010153300000000 ] - [ -0.0007973400000000, 0.0006964000000000, 0.0005792400000000 ] - [ -0.0006052200000000, 0.0007724700000000, 0.0000879100000000 ] - [ -0.0005953000000000, 0.0005934000000000, 0.0001209900000000 ] - [ 0.0432375600000000, -0.0205687900000000, -0.0478961900000000 ] - [ -0.0004116500000000, -0.0001843000000000, -0.0002499800000000 ] - [ -0.0004369200000000, -0.0001763700000000, -0.0001467600000000 ] - [ -0.0004480800000000, -0.0001884900000000, -0.0001964700000000 ] - [ 0.0003630200000000, -0.0001834100000000, 0.0001764500000000 ] - [ 0.0003954500000000, -0.0002584300000000, 0.0001767400000000 ] - [ 0.0004216000000000, -0.0001971300000000, 0.0002338500000000 ] - [ 0.0004394900000000, -0.0001839900000000, 0.0002338700000000 ] - [ -0.0004094200000000, -0.0002039500000000, -0.0002293500000000 ] - [ -0.0004577300000000, -0.0001838400000000, -0.0002293900000000 ] - [ -0.0004398200000000, -0.0001839700000000, -0.0002032800000000 ] - [ -0.0004408300000000, -0.0001807800000000, -0.0002032900000000 ] - [ 0.0004552600000000, -0.0001641400000000, 0.0001295100000000 ] - [ 0.0004912700000000, -0.0001575200000000, 0.0001711200000000 ] - [ 0.0005071600000000, -0.0001901500000000, 0.0001595600000000 ] - [ 0.0004278200000000, -0.0001835500000000, 0.0002189900000000 ] - [ 0.0120740200000000, 0.0001289900000000, -0.0036950400000000 ] - [ -0.0007015300000000, -0.0003405100000000, 0.0004289700000000 ] - [ -0.0006331100000000, -0.0003705100000000, 0.0013423000000000 ] - [ -0.0006645900000000, -0.0003443900000000, 0.0006471500000000 ] - [ -0.0177256900000000, 0.0039983000000000, 0.0154851100000000 ] - [ -0.0004525800000000, -0.0001310500000000, -0.0006427500000000 ] - [ -0.0003298800000000, -0.0002691800000000, 0.0004026000000000 ] - [ -0.0003302200000000, -0.0002124500000000, -0.0000006700000000 ] - [ 0.0003755400000000, -0.0020685800000000, -0.0061624300000000 ] - [ -0.0002051000000000, 0.0005040900000000, -0.0000255000000000 ] - [ -0.0001584800000000, 0.0003846100000000, 0.0005129900000000 ] - [ -0.0002343900000000, 0.0002988600000000, 0.0005600200000000 ] - [ -0.0004420700000000, 0.0000392300000000, -0.0003825200000000 ] - [ 0.0000986900000000, 0.0004559000000000, -0.0003950600000000 ] - [ 0.0003269000000000, 0.0003597700000000, -0.0000876100000000 ] - [ 0.0002468200000000, 0.0002764200000000, -0.0002375100000000 ] - [ 0.0002259600000000, -0.0002768700000000, -0.0001400300000000 ] - [ 0.0003583900000000, -0.0001457700000000, -0.0002020400000000 ] - [ 0.0003115900000000, -0.0001875000000000, 0.0003287700000000 ] - [ 0.0003104400000000, -0.0001854600000000, 0.0003784300000000 ] - [ 0.0000549700000000, 0.0002325300000000, -0.0005108000000000 ] - [ 0.0004531800000000, -0.0005350800000000, -0.0005706500000000 ] - [ 0.0006697400000000, -0.0005189300000000, -0.0004599600000000 ] - [ 0.0007451300000000, -0.0002920000000000, -0.0004151400000000 ] - [ -0.0006633100000000, -0.0004253300000000, 0.0005187700000000 ] - [ -0.0008692800000000, -0.0003826700000000, 0.0005157200000000 ] - [ -0.0006394500000000, -0.0004056600000000, 0.0005247700000000 ] - [ -0.0006308200000000, -0.0003813000000000, 0.0005311300000000 ] - [ -0.0003574800000000, -0.0002164000000000, -0.0002710100000000 ] - [ -0.0003824900000000, -0.0001638800000000, -0.0003107600000000 ] - [ -0.0003577600000000, -0.0002374600000000, -0.0001452700000000 ] - [ -0.0003664900000000, -0.0001870500000000, -0.0001492000000000 ] - [ -0.0001910500000000, 0.0003709900000000, 0.0002401200000000 ] - [ -0.0002544200000000, 0.0002457300000000, 0.0002482000000000 ] - [ -0.0002642400000000, 0.0003381100000000, 0.0002935100000000 ] - [ -0.0002635600000000, 0.0002989000000000, 0.0002963700000000 ] - [ 0.0003622600000000, 0.0002061900000000, -0.0004147000000000 ] - [ 0.0004056900000000, 0.0003504300000000, -0.0004763600000000 ] - [ 0.0002523500000000, 0.0002402600000000, -0.0002049500000000 ] - [ 0.0002287900000000, 0.0003587300000000, -0.0001074500000000 ] - [ 0.0001617000000000, -0.0003310300000000, -0.0002764100000000 ] - [ 0.0003467300000000, -0.0001184700000000, -0.0000920800000000 ] - [ 0.0003457400000000, -0.0001987500000000, 0.0003479100000000 ] - [ 0.0003648800000000, -0.0001620700000000, 0.0003008700000000 ] - [ 0.0007128000000000, -0.0003879400000000, -0.0006691800000000 ] - [ 0.0007029500000000, -0.0004012900000000, -0.0005724500000000 ] - [ 0.0006536400000000, -0.0004292000000000, -0.0004705600000000 ] - [ 0.0006523700000000, -0.0003766400000000, -0.0004847400000000 ]- atom: 49 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ -0.0014358600000000, 0.0001015000000000, 0.0010971600000000 ] - [ -0.0001037000000000, -0.0001393500000000, 0.0000800500000000 ] - [ 0.0001070300000000, -0.0002734400000000, 0.0005449300000000 ] - [ -0.0000602400000000, -0.0000777600000000, 0.0000568800000000 ] - [ 0.0000345700000000, 0.0003607200000000, -0.0002850200000000 ] - [ -0.0000534900000000, -0.0001537800000000, -0.0000393200000000 ] - [ -0.0000060900000000, -0.0002242800000000, 0.0000745800000000 ] - [ 0.0000240600000000, -0.0000519900000000, 0.0000716100000000 ] - [ -0.0000449000000000, -0.0000960400000000, 0.0000309100000000 ] - [ -0.0000453900000000, -0.0001291900000000, 0.0000455500000000 ] - [ -0.0000764300000000, -0.0001163900000000, 0.0001266800000000 ] - [ -0.0000578700000000, -0.0001236100000000, 0.0000884000000000 ] - [ -0.0000089000000000, -0.0001535600000000, -0.0000216700000000 ] - [ 0.0000143200000000, -0.0000672300000000, -0.0000603600000000 ] - [ 0.0000570600000000, -0.0001295500000000, -0.0000734600000000 ] - [ 0.0000516900000000, -0.0001161500000000, -0.0000588900000000 ] - [ 0.0007229800000000, -0.0002465400000000, -0.0004279500000000 ] - [ 0.0001115000000000, -0.0000708500000000, -0.0001187000000000 ] - [ 0.0000015200000000, -0.0001067400000000, 0.0001187400000000 ] - [ 0.0001119300000000, -0.0000820200000000, 0.0000202700000000 ] - [ 0.0003349100000000, -0.0015292000000000, 0.0002874000000000 ] - [ 0.0001257100000000, 0.0010150100000000, -0.0000036500000000 ] - [ -0.0001021200000000, 0.0001605900000000, 0.0003957800000000 ] - [ -0.0000772200000000, -0.0002922900000000, 0.0001853000000000 ] - [ -0.0002787100000000, 0.0004354700000000, -0.0001532900000000 ] - [ 0.0001256200000000, -0.0003364900000000, -0.0001434000000000 ] - [ 0.0002591200000000, -0.0000892400000000, 0.0000459900000000 ] - [ 0.0002561000000000, -0.0000974300000000, 0.0000118700000000 ] - [ -0.0002111800000000, -0.0000930800000000, -0.0000518000000000 ] - [ -0.0002226200000000, -0.0000845100000000, 0.0000089700000000 ] - [ -0.0001479500000000, -0.0001138000000000, 0.0001129700000000 ] - [ -0.0001995400000000, -0.0000833100000000, 0.0000741400000000 ] - [ 0.0392964400000000, -0.0169094100000000, -0.0445045900000000 ] - [ 0.0006963400000000, 0.0008332700000000, -0.0007084400000000 ] - [ 0.0009441900000000, 0.0008388600000000, 0.0007081800000000 ] - [ 0.0006110600000000, 0.0006830300000000, 0.0000224900000000 ] - [ -0.0009856500000000, 0.0002545100000000, -0.0002226400000000 ] - [ -0.0011814600000000, 0.0010610100000000, -0.0003651600000000 ] - [ -0.0005459600000000, 0.0008004200000000, 0.0005070500000000 ] - [ -0.0005753800000000, 0.0006441000000000, 0.0004257500000000 ] - [ 0.0004811500000000, 0.0007503600000000, -0.0004373300000000 ] - [ 0.0006394900000000, 0.0006186600000000, -0.0003469100000000 ] - [ 0.0005765500000000, 0.0007394700000000, -0.0001794200000000 ] - [ 0.0005625400000000, 0.0006929000000000, -0.0001721800000000 ] - [ -0.0003780000000000, 0.0005455200000000, -0.0005452800000000 ] - [ -0.0003949900000000, 0.0007045300000000, -0.0001013900000000 ] - [ -0.0005941000000000, 0.0006202200000000, 0.0004053200000000 ] - [ -0.0005985700000000, 0.0008079500000000, 0.0003696200000000 ] - [ -0.0436888400000000, 0.0200565200000000, 0.0477267700000000 ] - [ -0.0004575000000000, -0.0001924200000000, -0.0001739500000000 ] - [ -0.0004318500000000, -0.0002002100000000, -0.0002773400000000 ] - [ -0.0004203700000000, -0.0001880000000000, -0.0002278900000000 ] - [ 0.0005057600000000, -0.0001932100000000, 0.0002473100000000 ] - [ 0.0004734300000000, -0.0001179000000000, 0.0002471500000000 ] - [ 0.0004473500000000, -0.0001797000000000, 0.0001904900000000 ] - [ 0.0004290800000000, -0.0001920300000000, 0.0001902800000000 ] - [ -0.0004579600000000, -0.0001730600000000, -0.0001951600000000 ] - [ -0.0004088700000000, -0.0001926000000000, -0.0001945700000000 ] - [ -0.0004282100000000, -0.0001928500000000, -0.0002211500000000 ] - [ -0.0004271600000000, -0.0001959000000000, -0.0002211500000000 ] - [ 0.0004111000000000, -0.0002135700000000, 0.0002972700000000 ] - [ 0.0003765100000000, -0.0002199000000000, 0.0002542100000000 ] - [ 0.0003607100000000, -0.0001855000000000, 0.0002668400000000 ] - [ 0.0004409200000000, -0.0001933900000000, 0.0002053300000000 ] - [ -0.0133697200000000, -0.0009460600000000, 0.0047851400000000 ] - [ -0.0006228500000000, -0.0004517700000000, 0.0006194500000000 ] - [ -0.0006886600000000, -0.0004164000000000, -0.0002942500000000 ] - [ -0.0006608500000000, -0.0004451400000000, 0.0003992900000000 ] - [ 0.0167701100000000, -0.0043802900000000, -0.0156261700000000 ] - [ -0.0002514800000000, -0.0002852000000000, 0.0002491500000000 ] - [ -0.0003759700000000, -0.0001431700000000, -0.0008025800000000 ] - [ -0.0003747200000000, -0.0002029000000000, -0.0003978300000000 ] - [ -0.0008448700000000, 0.0026445500000000, 0.0067096700000000 ] - [ -0.0002929000000000, 0.0001007500000000, 0.0005743400000000 ] - [ -0.0003329300000000, 0.0002256400000000, 0.0000320400000000 ] - [ -0.0002571900000000, 0.0003089100000000, -0.0000180100000000 ] - [ 0.0009336100000000, 0.0005720200000000, -0.0001652000000000 ] - [ 0.0003935100000000, 0.0001527900000000, -0.0001521900000000 ] - [ 0.0001660900000000, 0.0002522200000000, -0.0004546700000000 ] - [ 0.0002466200000000, 0.0003338900000000, -0.0003072500000000 ] - [ 0.0004798800000000, -0.0001400700000000, 0.0005333800000000 ] - [ 0.0003472000000000, -0.0002658200000000, 0.0005965900000000 ] - [ 0.0003924200000000, -0.0002273800000000, 0.0000694100000000 ] - [ 0.0003915400000000, -0.0002275600000000, 0.0000204500000000 ] - [ 0.0012675500000000, -0.0010210700000000, -0.0005406700000000 ] - [ 0.0008684000000000, -0.0002521800000000, -0.0004816000000000 ] - [ 0.0006507200000000, -0.0002700000000000, -0.0005867800000000 ] - [ 0.0005758600000000, -0.0004933100000000, -0.0006314400000000 ] - [ -0.0006552500000000, -0.0003615200000000, 0.0005314300000000 ] - [ -0.0004405000000000, -0.0004021200000000, 0.0005351600000000 ] - [ -0.0006829700000000, -0.0003822400000000, 0.0005225000000000 ] - [ -0.0006886200000000, -0.0004046300000000, 0.0005209100000000 ] - [ -0.0003453600000000, -0.0001980200000000, -0.0001236100000000 ] - [ -0.0003163900000000, -0.0002494000000000, -0.0000869400000000 ] - [ -0.0003438900000000, -0.0001774300000000, -0.0002507900000000 ] - [ -0.0003348200000000, -0.0002267900000000, -0.0002486600000000 ] - [ -0.0002954200000000, 0.0002408300000000, 0.0003069600000000 ] - [ -0.0002329300000000, 0.0003649600000000, 0.0002983000000000 ] - [ -0.0002251300000000, 0.0002742200000000, 0.0002528100000000 ] - [ -0.0002245000000000, 0.0003104600000000, 0.0002505900000000 ] - [ 0.0001278600000000, 0.0004064300000000, -0.0001266200000000 ] - [ 0.0000832100000000, 0.0002560100000000, -0.0000615400000000 ] - [ 0.0002397900000000, 0.0003746000000000, -0.0003428400000000 ] - [ 0.0002628700000000, 0.0002501900000000, -0.0004431500000000 ] - [ 0.0005462600000000, -0.0000784200000000, 0.0006894600000000 ] - [ 0.0003576300000000, -0.0003008900000000, 0.0004971900000000 ] - [ 0.0003602200000000, -0.0002144900000000, 0.0000429300000000 ] - [ 0.0003370600000000, -0.0002541800000000, 0.0000946700000000 ] - [ 0.0006087600000000, -0.0003972000000000, -0.0003759200000000 ] - [ 0.0006215500000000, -0.0003902300000000, -0.0004759900000000 ] - [ 0.0006743000000000, -0.0003574600000000, -0.0005801800000000 ] - [ 0.0006712400000000, -0.0004123000000000, -0.0005671500000000 ]- atom: 65 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ 0.0031368300000000, 0.0000758100000000, -0.0003955600000000 ] - [ 0.0010435500000000, -0.0004242700000000, 0.0000568300000000 ] - [ 0.0054175700000000, -0.0006715400000000, 0.0021922900000000 ] - [ 0.0010130300000000, -0.0005917100000000, 0.0001916500000000 ] - [ 0.0056125900000000, 0.0016428200000000, -0.0000566300000000 ] - [ 0.0035809700000000, 0.0008247700000000, 0.0008681000000000 ] - [ 0.0011604900000000, -0.0000128500000000, -0.0001692000000000 ] - [ 0.0010256600000000, -0.0001121400000000, -0.0003326500000000 ] - [ -0.0009432600000000, -0.0001245900000000, 0.0000139400000000 ] - [ -0.0009248400000000, -0.0000734900000000, 0.0000401000000000 ] - [ -0.0008994400000000, -0.0001706700000000, 0.0001065500000000 ] - [ -0.0008586100000000, -0.0000677200000000, 0.0001061600000000 ] - [ -0.0014123500000000, 0.0000107800000000, 0.0000834500000000 ] - [ -0.0009093800000000, -0.0001273800000000, 0.0000063000000000 ] - [ -0.0007875700000000, -0.0000902000000000, -0.0001186400000000 ] - [ -0.0005385600000000, -0.0001805400000000, -0.0001500900000000 ] - [ -0.0008966300000000, 0.0003580700000000, 0.0014228700000000 ] - [ 0.0005966200000000, -0.0008216500000000, -0.0002187600000000 ] - [ 0.0007738200000000, 0.0003355800000000, -0.0006779600000000 ] - [ 0.0005231800000000, -0.0003903800000000, -0.0002848500000000 ] - [ 0.0005950700000000, 0.0023537800000000, -0.0014699400000000 ] - [ 0.0001726700000000, -0.0025184700000000, -0.0029907000000000 ] - [ 0.0018956700000000, 0.0006538300000000, 0.0010934500000000 ] - [ 0.0010989700000000, -0.0009893900000000, 0.0019007700000000 ] - [ -0.0021681800000000, 0.0013533200000000, -0.0000962400000000 ] - [ -0.0021154500000000, -0.0012476000000000, -0.0000660800000000 ] - [ -0.0004484800000000, -0.0000596300000000, -0.0001664300000000 ] - [ -0.0005749100000000, -0.0001732500000000, -0.0002499000000000 ] - [ -0.0019990600000000, -0.0000686600000000, 0.0009894200000000 ] - [ -0.0008639400000000, -0.0002048000000000, 0.0002419500000000 ] - [ -0.0019686200000000, 0.0000903400000000, -0.0009461300000000 ] - [ -0.0008943000000000, -0.0001564100000000, -0.0000837400000000 ] - [ 0.2188792300000000, 0.0832733600000000, 0.1119543800000000 ] - [ 0.0024926600000000, 0.0005400900000000, 0.0009252900000000 ] - [ 0.0016506000000000, 0.0016007000000000, -0.0004458700000000 ] - [ 0.0017516100000000, 0.0012920100000000, 0.0001741800000000 ] - [ 0.0012934500000000, -0.0009611700000000, 0.0054519900000000 ] - [ 0.0016061300000000, 0.0007227900000000, 0.0040373100000000 ] - [ -0.0004747700000000, -0.0037202400000000, -0.0022289700000000 ] - [ -0.0008832000000000, 0.0017152000000000, -0.0009312300000000 ] - [ -0.0018237100000000, -0.0026559100000000, -0.0004279500000000 ] - [ -0.0029032900000000, 0.0011047700000000, -0.0002137500000000 ] - [ -0.0006310100000000, -0.0005171500000000, -0.0008100900000000 ] - [ -0.0004681900000000, 0.0005883500000000, -0.0010952600000000 ] - [ -0.0032450300000000, 0.0007871400000000, -0.0024648500000000 ] - [ -0.0020151200000000, 0.0012090500000000, -0.0010627500000000 ] - [ -0.0030627000000000, 0.0010231300000000, 0.0002699300000000 ] - [ -0.0016683400000000, 0.0013617500000000, 0.0000891800000000 ] - [ 0.0167969500000000, 0.0089817300000000, 0.0127187100000000 ] - [ -0.0007460900000000, -0.0001929800000000, -0.0002531500000000 ] - [ -0.0006652900000000, -0.0002149300000000, -0.0001812300000000 ] - [ -0.0006639200000000, -0.0001901900000000, -0.0002146100000000 ] - [ 0.0000993800000000, -0.0001800400000000, 0.0000019000000000 ] - [ 0.0004329700000000, -0.0000573900000000, -0.0003939400000000 ] - [ 0.0001523500000000, -0.0002643700000000, 0.0002955900000000 ] - [ 0.0004067900000000, 0.0001554200000000, 0.0002217900000000 ] - [ 0.0004715100000000, -0.0004561400000000, -0.0004196500000000 ] - [ -0.0000364100000000, -0.0000868800000000, -0.0002134500000000 ] - [ -0.0002086400000000, -0.0002151400000000, -0.0001819700000000 ] - [ -0.0002610000000000, -0.0001439200000000, -0.0001894800000000 ] - [ 0.0008706300000000, -0.0001006400000000, 0.0002674600000000 ] - [ 0.0006731600000000, -0.0001810400000000, 0.0002550200000000 ] - [ 0.0009681300000000, -0.0000443000000000, 0.0002064100000000 ] - [ 0.0006603000000000, -0.0001897500000000, 0.0002045500000000 ] - [ -0.2400297100000000, -0.1151384500000000, -0.1499897600000000 ] - [ -0.0028806200000000, -0.0003215600000000, -0.0003943400000000 ] - [ -0.0024885000000000, -0.0009181600000000, 0.0006900200000000 ] - [ -0.0020249800000000, -0.0005111600000000, 0.0003664600000000 ] - [ -0.0075362000000000, 0.0037491400000000, 0.0131410800000000 ] - [ -0.0014123400000000, 0.0002198300000000, -0.0005942000000000 ] - [ -0.0018185400000000, -0.0003028200000000, -0.0006967800000000 ] - [ -0.0013108800000000, -0.0000649100000000, -0.0003893400000000 ] - [ -0.0027678300000000, 0.0168982600000000, 0.0082992300000000 ] - [ -0.0016730200000000, -0.0009562200000000, 0.0000259700000000 ] - [ -0.0009677500000000, -0.0003728100000000, 0.0005914900000000 ] - [ -0.0010370600000000, -0.0000682500000000, 0.0001279200000000 ] - [ -0.0010918000000000, 0.0012040800000000, -0.0025632100000000 ] - [ -0.0003260200000000, -0.0000459400000000, -0.0011379400000000 ] - [ 0.0025587100000000, 0.0027619000000000, 0.0041131000000000 ] - [ 0.0002013500000000, -0.0004290400000000, -0.0000231100000000 ] - [ -0.0013728100000000, -0.0023456300000000, -0.0021592100000000 ] - [ 0.0016123800000000, 0.0035399700000000, -0.0036822600000000 ] - [ -0.0001007400000000, -0.0004378200000000, 0.0010726500000000 ] - [ -0.0002006000000000, 0.0008998700000000, 0.0019224400000000 ] - [ -0.0020923400000000, 0.0003066700000000, -0.0013820800000000 ] - [ -0.0020927600000000, 0.0004960300000000, -0.0020218800000000 ] - [ -0.0005172500000000, -0.0033742400000000, 0.0012172700000000 ] - [ -0.0005192300000000, 0.0025647500000000, 0.0011016500000000 ] - [ 0.0021505300000000, -0.0002209200000000, 0.0009578500000000 ] - [ 0.0021552900000000, 0.0007332300000000, 0.0012243500000000 ] - [ 0.0006519300000000, -0.0002880500000000, 0.0008372600000000 ] - [ 0.0006523200000000, 0.0000408700000000, 0.0009453600000000 ] - [ 0.0007324300000000, -0.0004893200000000, -0.0005876100000000 ] - [ 0.0004918300000000, 0.0004534500000000, -0.0006649600000000 ] - [ 0.0003261300000000, -0.0007394600000000, 0.0002426200000000 ] - [ 0.0002974400000000, 0.0002019700000000, -0.0000239600000000 ] - [ 0.0028369300000000, 0.0023544800000000, -0.0000352600000000 ] - [ 0.0008359500000000, -0.0004729700000000, 0.0002707800000000 ] - [ 0.0004796400000000, 0.0011430000000000, 0.0005008300000000 ] - [ 0.0002094900000000, 0.0002378600000000, 0.0005032500000000 ] - [ 0.0011202600000000, 0.0004915100000000, 0.0002765900000000 ] - [ 0.0009755400000000, 0.0001284400000000, 0.0004426000000000 ] - [ 0.0010312500000000, 0.0002111800000000, -0.0004374300000000 ] - [ 0.0008534900000000, -0.0000209800000000, -0.0006303700000000 ] - [ 0.0025756100000000, -0.0000022700000000, 0.0013411100000000 ] - [ 0.0012727000000000, -0.0001622100000000, 0.0010797100000000 ] - [ 0.0012111300000000, -0.0002755400000000, -0.0002009700000000 ] - [ 0.0008415900000000, -0.0002362900000000, 0.0001267300000000 ] - [ 0.0032801300000000, -0.0008831400000000, 0.0006182500000000 ] - [ 0.0021739200000000, -0.0007424200000000, 0.0000680000000000 ] - [ 0.0029252200000000, -0.0006482900000000, -0.0002884900000000 ] - [ 0.0019155200000000, -0.0005727000000000, -0.0003871600000000 ]- atom: 65 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ -0.0032637200000000, -0.0003093800000000, 0.0005409500000000 ] - [ -0.0011530400000000, 0.0001874800000000, 0.0000765800000000 ] - [ -0.0055370000000000, 0.0004363200000000, -0.0021213700000000 ] - [ -0.0011207200000000, 0.0003536500000000, -0.0000588000000000 ] - [ -0.0055229300000000, -0.0019249600000000, -0.0000946800000000 ] - [ -0.0035010500000000, -0.0010409400000000, -0.0009973000000000 ] - [ -0.0010630400000000, -0.0002264600000000, 0.0000343500000000 ] - [ -0.0009289000000000, -0.0001243100000000, 0.0001987600000000 ] - [ 0.0008443200000000, -0.0001107200000000, 0.0001164400000000 ] - [ 0.0008255300000000, -0.0001634100000000, 0.0000923900000000 ] - [ 0.0008003900000000, -0.0000638100000000, 0.0000296100000000 ] - [ 0.0007585800000000, -0.0001708800000000, 0.0000293000000000 ] - [ 0.0015193000000000, -0.0002493800000000, -0.0002141300000000 ] - [ 0.0010144900000000, -0.0001088000000000, -0.0001372600000000 ] - [ 0.0008953900000000, -0.0001481800000000, -0.0000150600000000 ] - [ 0.0006433000000000, -0.0000566700000000, 0.0000157100000000 ] - [ 0.0010012000000000, -0.0004944200000000, -0.0014694800000000 ] - [ -0.0002727800000000, 0.0006284800000000, 0.0001251900000000 ] - [ -0.0004515000000000, -0.0005291400000000, 0.0005803900000000 ] - [ -0.0001958800000000, 0.0001983000000000, 0.0001865800000000 ] - [ -0.0009178300000000, -0.0025626300000000, 0.0015762500000000 ] - [ -0.0005063500000000, 0.0023385900000000, 0.0030953100000000 ] - [ -0.0022076400000000, -0.0008718000000000, -0.0010192600000000 ] - [ -0.0014228900000000, 0.0008093000000000, -0.0018136500000000 ] - [ 0.0024928100000000, -0.0015201900000000, -0.0000002300000000 ] - [ 0.0024568600000000, 0.0010421600000000, -0.0000293200000000 ] - [ 0.0007898800000000, -0.0001319000000000, 0.0000695900000000 ] - [ 0.0009161600000000, -0.0000198500000000, 0.0001536000000000 ] - [ 0.0016791300000000, -0.0001218500000000, -0.0009120600000000 ] - [ 0.0005294200000000, 0.0000126400000000, -0.0001493300000000 ] - [ 0.0016440000000000, -0.0002831500000000, 0.0010580700000000 ] - [ 0.0005598700000000, -0.0000359700000000, 0.0001822400000000 ] - [ -0.2106337800000000, -0.0763333800000000, -0.1051554700000000 ] - [ -0.0013075100000000, 0.0008352900000000, -0.0014138500000000 ] - [ -0.0004612400000000, -0.0001980900000000, -0.0000671600000000 ] - [ -0.0005613500000000, 0.0001005400000000, -0.0006694100000000 ] - [ -0.0025091000000000, 0.0023702600000000, -0.0049707600000000 ] - [ -0.0028194700000000, 0.0006729300000000, -0.0035673000000000 ] - [ -0.0007446400000000, 0.0051384800000000, 0.0027077000000000 ] - [ -0.0003366700000000, -0.0003128500000000, 0.0014101900000000 ] - [ 0.0030245500000000, 0.0040830500000000, -0.0000647500000000 ] - [ 0.0041189400000000, 0.0002824200000000, -0.0002769900000000 ] - [ 0.0018263700000000, 0.0019268600000000, 0.0003244900000000 ] - [ 0.0016622500000000, 0.0008072400000000, 0.0006113500000000 ] - [ 0.0020607900000000, 0.0005996000000000, 0.0029325100000000 ] - [ 0.0008329600000000, 0.0001870900000000, 0.0015436400000000 ] - [ 0.0018769900000000, 0.0003654200000000, 0.0002289100000000 ] - [ 0.0004853200000000, 0.0000338300000000, 0.0004023400000000 ] - [ -0.0171175600000000, -0.0092770800000000, -0.0129358900000000 ] - [ -0.0001230300000000, -0.0001785400000000, -0.0001702600000000 ] - [ -0.0002045200000000, -0.0001614500000000, -0.0002380800000000 ] - [ -0.0002044400000000, -0.0001856900000000, -0.0002089300000000 ] - [ 0.0007719300000000, -0.0001962500000000, 0.0004221800000000 ] - [ 0.0004360200000000, -0.0003193600000000, 0.0008182700000000 ] - [ 0.0007214900000000, -0.0001120500000000, 0.0001292800000000 ] - [ 0.0004653900000000, -0.0005324700000000, 0.0002027700000000 ] - [ -0.0013428700000000, 0.0000768600000000, -0.0000029800000000 ] - [ -0.0008324100000000, -0.0002915300000000, -0.0002107200000000 ] - [ -0.0006608600000000, -0.0001616200000000, -0.0002428500000000 ] - [ -0.0006079000000000, -0.0002338900000000, -0.0002354200000000 ] - [ -0.0000055400000000, -0.0002765100000000, 0.0001585500000000 ] - [ 0.0001924600000000, -0.0001968500000000, 0.0001705700000000 ] - [ -0.0001017600000000, -0.0003315300000000, 0.0002194500000000 ] - [ 0.0002060300000000, -0.0001876500000000, 0.0002201400000000 ] - [ 0.2317299900000000, 0.1086886500000000, 0.1435893500000000 ] - [ 0.0015678800000000, -0.0004615300000000, 0.0014434400000000 ] - [ 0.0011801100000000, 0.0001330600000000, 0.0003653000000000 ] - [ 0.0007079900000000, -0.0002757300000000, 0.0006833600000000 ] - [ 0.0066463300000000, -0.0041563700000000, -0.0136026800000000 ] - [ 0.0007146400000000, -0.0006290700000000, 0.0001956000000000 ] - [ 0.0011032600000000, -0.0001146400000000, 0.0003366700000000 ] - [ 0.0006105600000000, -0.0003479400000000, -0.0000026100000000 ] - [ 0.0021212000000000, -0.0162549600000000, -0.0077226700000000 ] - [ 0.0011664600000000, 0.0015958300000000, 0.0005147100000000 ] - [ 0.0004781200000000, 0.0009755900000000, -0.0000390400000000 ] - [ 0.0005487700000000, 0.0006813600000000, 0.0004227500000000 ] - [ 0.0015979300000000, -0.0006053000000000, 0.0020302500000000 ] - [ 0.0008223300000000, 0.0006602500000000, 0.0005963600000000 ] - [ -0.0020721500000000, -0.0021622100000000, -0.0046995400000000 ] - [ 0.0002992800000000, 0.0010378700000000, -0.0005202500000000 ] - [ 0.0020886300000000, 0.0019446900000000, 0.0025656900000000 ] - [ -0.0008985500000000, -0.0039850800000000, 0.0040967800000000 ] - [ 0.0008113100000000, 0.0000236300000000, -0.0006721800000000 ] - [ 0.0009103400000000, -0.0013197500000000, -0.0015241900000000 ] - [ 0.0034324600000000, -0.0011008100000000, 0.0003384400000000 ] - [ 0.0034296700000000, -0.0012885800000000, 0.0009774900000000 ] - [ 0.0018707300000000, 0.0025770900000000, -0.0022618700000000 ] - [ 0.0018693000000000, -0.0033638100000000, -0.0021407500000000 ] - [ -0.0034915300000000, -0.0005656100000000, 0.0000861600000000 ] - [ -0.0034849300000000, -0.0015300100000000, -0.0001806600000000 ] - [ -0.0019821400000000, -0.0004984900000000, 0.0002102200000000 ] - [ -0.0019814600000000, -0.0008312300000000, 0.0001047700000000 ] - [ -0.0014429300000000, 0.0000792200000000, 0.0001974500000000 ] - [ -0.0011951400000000, -0.0008751500000000, 0.0002722500000000 ] - [ -0.0010316400000000, 0.0003306000000000, -0.0006410700000000 ] - [ -0.0010012500000000, -0.0006213100000000, -0.0003756000000000 ] - [ -0.0033541900000000, -0.0017670500000000, 0.0005836700000000 ] - [ -0.0013305100000000, 0.0010972500000000, 0.0002756900000000 ] - [ -0.0009724500000000, -0.0005412100000000, 0.0000451200000000 ] - [ -0.0006986300000000, 0.0003732900000000, 0.0000427400000000 ] - [ -0.0006349400000000, 0.0001276100000000, -0.0008184400000000 ] - [ -0.0004938100000000, 0.0004805100000000, -0.0009836500000000 ] - [ -0.0005449800000000, 0.0004059100000000, -0.0001109800000000 ] - [ -0.0003712200000000, 0.0006318300000000, 0.0000798800000000 ] - [ -0.0018653800000000, -0.0004080100000000, -0.0009299200000000 ] - [ -0.0005746400000000, -0.0002554600000000, -0.0006759500000000 ] - [ -0.0005122600000000, -0.0001380700000000, 0.0005928900000000 ] - [ -0.0001445600000000, -0.0001792100000000, 0.0002697200000000 ] - [ -0.0019691200000000, 0.0000984400000000, -0.0016634700000000 ] - [ -0.0008582300000000, -0.0000462900000000, -0.0011181800000000 ] - [ -0.0016127300000000, -0.0001361500000000, -0.0007663600000000 ] - [ -0.0006001200000000, -0.0002148900000000, -0.0006675900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005975700000000, 0.0005013800000000, -0.0001773600000000 ] - [ 0.0001290200000000, -0.0006296300000000, 0.0001550400000000 ] - [ -0.0006787700000000, 0.0066288000000000, -0.0049884800000000 ] - [ 0.0001189800000000, -0.0014451600000000, -0.0000605900000000 ] - [ 0.0017057300000000, 0.0152639300000000, -0.0016346800000000 ] - [ 0.0025544600000000, -0.0040983000000000, 0.0003588200000000 ] - [ 0.0003128500000000, 0.0000685500000000, -0.0001540000000000 ] - [ 0.0003096700000000, -0.0002752300000000, -0.0001762000000000 ] - [ -0.0001682900000000, -0.0000723400000000, 0.0000299300000000 ] - [ -0.0002795200000000, -0.0001626900000000, 0.0000289700000000 ] - [ -0.0001006900000000, -0.0000607100000000, 0.0000769200000000 ] - [ -0.0002905400000000, -0.0001760400000000, 0.0001990400000000 ] - [ -0.0001592900000000, 0.0000572500000000, -0.0000236000000000 ] - [ -0.0001277100000000, -0.0002721300000000, -0.0000127700000000 ] - [ -0.0001017100000000, -0.0000285200000000, -0.0001076200000000 ] - [ -0.0000512900000000, -0.0002163800000000, -0.0000990900000000 ] - [ -0.0024153600000000, 0.0035055100000000, 0.0007055600000000 ] - [ -0.0000523000000000, -0.0016309200000000, -0.0001139700000000 ] - [ 0.0002855600000000, 0.0006089900000000, -0.0002634500000000 ] - [ 0.0001482600000000, -0.0007534100000000, -0.0000939600000000 ] - [ 0.0006795600000000, 0.0005107000000000, 0.0010554300000000 ] - [ -0.0002692400000000, -0.0010984100000000, -0.0036490300000000 ] - [ 0.0016977800000000, -0.0012110200000000, -0.0026664000000000 ] - [ -0.0005697100000000, -0.0012297700000000, 0.0025108200000000 ] - [ 0.0006002100000000, -0.0000169400000000, 0.0002261500000000 ] - [ -0.0015535500000000, -0.0004577000000000, -0.0002113600000000 ] - [ 0.0003530000000000, -0.0000510400000000, -0.0002121200000000 ] - [ -0.0002887900000000, -0.0001529400000000, -0.0001774500000000 ] - [ -0.0005135600000000, 0.0000544200000000, 0.0000794000000000 ] - [ -0.0003755700000000, -0.0002795600000000, 0.0000539100000000 ] - [ -0.0005258900000000, 0.0001184100000000, 0.0000027400000000 ] - [ -0.0003399300000000, -0.0002915300000000, 0.0000238500000000 ] - [ 0.0855411500000000, 0.1029622000000000, 0.0649400300000000 ] - [ 0.0001691400000000, -0.0051327400000000, 0.0008764200000000 ] - [ 0.0009373800000000, 0.0024031700000000, -0.0008217300000000 ] - [ 0.0007915500000000, -0.0006917700000000, -0.0003566400000000 ] - [ -0.0008482500000000, 0.0017099300000000, 0.0046673700000000 ] - [ 0.0002133100000000, -0.0003777800000000, -0.0007390100000000 ] - [ -0.0041555200000000, 0.0019575700000000, -0.0035219800000000 ] - [ 0.0022115700000000, -0.0009180500000000, 0.0020367000000000 ] - [ 0.0001921000000000, 0.0008249000000000, -0.0002066100000000 ] - [ -0.0001808500000000, 0.0002382600000000, -0.0005872800000000 ] - [ 0.0003127100000000, 0.0007571200000000, -0.0003095700000000 ] - [ 0.0003193600000000, 0.0004440900000000, -0.0004434700000000 ] - [ -0.0011566000000000, 0.0014582500000000, 0.0000935200000000 ] - [ -0.0009358500000000, 0.0001980200000000, -0.0001878700000000 ] - [ -0.0006482400000000, 0.0017032600000000, 0.0001925400000000 ] - [ -0.0006833900000000, -0.0001092300000000, 0.0001441300000000 ] - [ -0.0021943800000000, -0.0058264800000000, 0.0002764100000000 ] - [ -0.0007581900000000, 0.0006956300000000, -0.0001589100000000 ] - [ -0.0004533900000000, -0.0002823600000000, -0.0001888700000000 ] - [ -0.0005827700000000, -0.0000648900000000, -0.0001631900000000 ] - [ 0.0002443700000000, -0.0001495100000000, 0.0003527000000000 ] - [ 0.0006462300000000, -0.0002386300000000, -0.0004100600000000 ] - [ 0.0000762300000000, -0.0000782700000000, 0.0001092400000000 ] - [ 0.0008479800000000, -0.0002884200000000, 0.0003391900000000 ] - [ -0.0002137200000000, -0.0001941500000000, -0.0002012900000000 ] - [ -0.0003786700000000, -0.0002348600000000, -0.0002440200000000 ] - [ -0.0003712800000000, -0.0001696100000000, -0.0002003000000000 ] - [ -0.0003968600000000, -0.0002182400000000, -0.0002234700000000 ] - [ 0.0004876800000000, -0.0002165500000000, 0.0002083100000000 ] - [ 0.0005328100000000, -0.0001449300000000, 0.0002187000000000 ] - [ 0.0003928600000000, -0.0002674400000000, 0.0002481000000000 ] - [ 0.0005235200000000, -0.0001331000000000, 0.0001949000000000 ] - [ -0.1134187900000000, -0.1426704800000000, -0.0718059900000000 ] - [ -0.0005928100000000, 0.0020452800000000, 0.0005163000000000 ] - [ -0.0011839200000000, -0.0010087200000000, 0.0005550200000000 ] - [ -0.0007796400000000, 0.0002228100000000, 0.0007338000000000 ] - [ 0.0007249300000000, -0.0098694800000000, -0.0009716100000000 ] - [ -0.0004510400000000, 0.0016682400000000, -0.0014000300000000 ] - [ -0.0004806700000000, -0.0017701500000000, 0.0004368300000000 ] - [ -0.0006379100000000, 0.0011869300000000, -0.0000383400000000 ] - [ 0.0282532300000000, 0.0247558400000000, 0.0173670500000000 ] - [ -0.0027943300000000, 0.0067937000000000, -0.0013560800000000 ] - [ -0.0006683800000000, -0.0011618700000000, 0.0007381900000000 ] - [ -0.0002096100000000, 0.0013434000000000, 0.0008766600000000 ] - [ 0.0003838700000000, -0.0007097500000000, -0.0010943300000000 ] - [ 0.0001207400000000, 0.0011645600000000, -0.0001234600000000 ] - [ 0.0017519400000000, -0.0008927400000000, 0.0015064800000000 ] - [ -0.0003411800000000, 0.0017943400000000, -0.0004254700000000 ] - [ -0.0016059400000000, 0.0003195400000000, 0.0010192800000000 ] - [ 0.0039747900000000, 0.0022385500000000, -0.0033771600000000 ] - [ -0.0003380700000000, -0.0001402400000000, -0.0008155300000000 ] - [ 0.0008012300000000, -0.0001895900000000, 0.0018632700000000 ] - [ -0.0002280300000000, -0.0002105000000000, -0.0002751900000000 ] - [ -0.0000372000000000, -0.0002043900000000, -0.0015049100000000 ] - [ -0.0023024400000000, 0.0025584300000000, -0.0041247100000000 ] - [ 0.0036113800000000, 0.0025296400000000, 0.0037564200000000 ] - [ 0.0004713900000000, -0.0003180000000000, 0.0006606600000000 ] - [ -0.0004913500000000, -0.0003161800000000, 0.0005704400000000 ] - [ -0.0002270100000000, -0.0003402900000000, 0.0006249900000000 ] - [ -0.0005562300000000, -0.0003384200000000, 0.0006084700000000 ] - [ -0.0001323100000000, -0.0001991800000000, -0.0001159900000000 ] - [ -0.0001665600000000, -0.0002036400000000, -0.0002766300000000 ] - [ -0.0002241300000000, -0.0002306700000000, -0.0001175600000000 ] - [ -0.0002024200000000, -0.0001993400000000, -0.0002025900000000 ] - [ -0.0000753800000000, 0.0002254500000000, 0.0002657100000000 ] - [ 0.0000564400000000, 0.0004584200000000, 0.0002916600000000 ] - [ -0.0001130700000000, 0.0002613100000000, 0.0003109500000000 ] - [ -0.0001156300000000, 0.0004348400000000, 0.0003239100000000 ] - [ 0.0005915000000000, -0.0001898300000000, -0.0001376100000000 ] - [ 0.0002802800000000, 0.0007840700000000, -0.0001384700000000 ] - [ 0.0005144100000000, -0.0004212600000000, -0.0004574500000000 ] - [ -0.0000940300000000, 0.0008615500000000, -0.0001969600000000 ] - [ 0.0005123900000000, -0.0007162800000000, 0.0001501800000000 ] - [ 0.0005488700000000, 0.0004877500000000, 0.0005464500000000 ] - [ 0.0004015400000000, -0.0005717900000000, 0.0001593000000000 ] - [ 0.0004464600000000, 0.0001525800000000, 0.0003116700000000 ] - [ 0.0011474700000000, -0.0006706800000000, -0.0003203700000000 ] - [ 0.0010067600000000, -0.0002973300000000, -0.0003986300000000 ] - [ 0.0009153600000000, -0.0006747400000000, -0.0004703900000000 ] - [ 0.0008401500000000, -0.0000946900000000, -0.0006666700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007236400000000, -0.0007353700000000, 0.0003276800000000 ] - [ -0.0002330100000000, 0.0003935200000000, -0.0000233200000000 ] - [ 0.0005395500000000, -0.0069418000000000, 0.0050745500000000 ] - [ -0.0002230200000000, 0.0012137100000000, 0.0001970200000000 ] - [ -0.0019182700000000, -0.0168823100000000, 0.0016325800000000 ] - [ -0.0024520500000000, 0.0038515600000000, -0.0004917600000000 ] - [ -0.0002111100000000, -0.0003088900000000, 0.0000227400000000 ] - [ -0.0002079600000000, 0.0000410500000000, 0.0000443300000000 ] - [ 0.0000662400000000, -0.0001649600000000, 0.0001042200000000 ] - [ 0.0001775800000000, -0.0000730800000000, 0.0001056500000000 ] - [ -0.0000018600000000, -0.0001767800000000, 0.0000548700000000 ] - [ 0.0001876300000000, -0.0000599700000000, -0.0000645600000000 ] - [ 0.0002642200000000, -0.0002911600000000, -0.0001113700000000 ] - [ 0.0002316400000000, 0.0000337400000000, -0.0001214500000000 ] - [ 0.0002074500000000, -0.0002102300000000, -0.0000231600000000 ] - [ 0.0001542700000000, -0.0000207800000000, -0.0000338400000000 ] - [ 0.0027670100000000, -0.0037382100000000, -0.0008139700000000 ] - [ 0.0003908800000000, 0.0014460000000000, 0.0000167100000000 ] - [ 0.0000459900000000, -0.0008026500000000, 0.0001708000000000 ] - [ 0.0001859400000000, 0.0005629000000000, -0.0000005200000000 ] - [ -0.0010181200000000, -0.0007348300000000, -0.0009612800000000 ] - [ -0.0000619600000000, 0.0009317900000000, 0.0037265900000000 ] - [ -0.0020505200000000, 0.0010205400000000, 0.0027895400000000 ] - [ 0.0002344400000000, 0.0010448300000000, -0.0024106600000000 ] - [ -0.0002628800000000, -0.0001855900000000, -0.0003245600000000 ] - [ 0.0018793000000000, 0.0002708500000000, 0.0001130500000000 ] - [ -0.0000211300000000, -0.0001427500000000, 0.0001187900000000 ] - [ 0.0006212700000000, -0.0000376100000000, 0.0000814400000000 ] - [ 0.0001822000000000, -0.0002460100000000, 0.0000183100000000 ] - [ 0.0000447800000000, 0.0000866200000000, 0.0000427900000000 ] - [ 0.0001948300000000, -0.0003107500000000, 0.0000932100000000 ] - [ 0.0000091800000000, 0.0000990300000000, 0.0000731900000000 ] - [ -0.0822137500000000, -0.1017125500000000, -0.0636673300000000 ] - [ 0.0010293700000000, 0.0065484700000000, -0.0013801400000000 ] - [ 0.0002564700000000, -0.0009960200000000, 0.0003366300000000 ] - [ 0.0003996200000000, 0.0020894500000000, -0.0001284100000000 ] - [ -0.0003438300000000, -0.0003336700000000, -0.0042132700000000 ] - [ -0.0014118200000000, 0.0017836300000000, 0.0012201800000000 ] - [ 0.0029857300000000, -0.0005754200000000, 0.0040365200000000 ] - [ -0.0034003600000000, 0.0023210800000000, -0.0015478500000000 ] - [ 0.0010057400000000, 0.0005690600000000, -0.0002794100000000 ] - [ 0.0013726800000000, 0.0011617300000000, 0.0000973000000000 ] - [ 0.0008824400000000, 0.0006381200000000, -0.0001776800000000 ] - [ 0.0008756500000000, 0.0009556700000000, -0.0000448200000000 ] - [ -0.0000249600000000, -0.0000496800000000, 0.0004033500000000 ] - [ -0.0002547000000000, 0.0011953700000000, 0.0006773000000000 ] - [ -0.0005387500000000, -0.0003002200000000, 0.0002941800000000 ] - [ -0.0005104900000000, 0.0015050600000000, 0.0003454100000000 ] - [ 0.0012276000000000, 0.0053939300000000, -0.0007748500000000 ] - [ -0.0001084000000000, -0.0010788400000000, -0.0002655800000000 ] - [ -0.0004150400000000, -0.0000950300000000, -0.0002344300000000 ] - [ -0.0002851200000000, -0.0003116400000000, -0.0002617200000000 ] - [ 0.0006242300000000, -0.0002274200000000, 0.0000726700000000 ] - [ 0.0002205500000000, -0.0001360300000000, 0.0008398500000000 ] - [ 0.0007915700000000, -0.0002989000000000, 0.0003152500000000 ] - [ 0.0000170600000000, -0.0000865900000000, 0.0000844100000000 ] - [ -0.0006532400000000, -0.0001835300000000, -0.0002231700000000 ] - [ -0.0004906100000000, -0.0001409700000000, -0.0001804700000000 ] - [ -0.0004974700000000, -0.0002067600000000, -0.0002239900000000 ] - [ -0.0004722400000000, -0.0001577200000000, -0.0002007700000000 ] - [ 0.0003785600000000, -0.0001615100000000, 0.0002167000000000 ] - [ 0.0003349500000000, -0.0002315100000000, 0.0002058600000000 ] - [ 0.0004738700000000, -0.0001101300000000, 0.0001767800000000 ] - [ 0.0003450400000000, -0.0002429400000000, 0.0002294200000000 ] - [ 0.1099897000000000, 0.1431905500000000, 0.0709669900000000 ] - [ -0.0007331100000000, -0.0028403300000000, 0.0005331100000000 ] - [ -0.0001331800000000, 0.0002218500000000, 0.0004884400000000 ] - [ -0.0005432700000000, -0.0010113100000000, 0.0003146600000000 ] - [ -0.0015046600000000, 0.0093849700000000, 0.0004236800000000 ] - [ -0.0002486400000000, -0.0020916500000000, 0.0010247000000000 ] - [ -0.0002259700000000, 0.0013581100000000, -0.0008230900000000 ] - [ -0.0000634200000000, -0.0016041100000000, -0.0003615700000000 ] - [ -0.0281872900000000, -0.0235979900000000, -0.0165501700000000 ] - [ 0.0023328000000000, -0.0062445800000000, 0.0019232500000000 ] - [ 0.0001763700000000, 0.0017628100000000, -0.0001897300000000 ] - [ -0.0002813700000000, -0.0007345000000000, -0.0003379100000000 ] - [ 0.0001149000000000, 0.0013346200000000, 0.0005496300000000 ] - [ 0.0003702100000000, -0.0005595900000000, -0.0004202700000000 ] - [ -0.0012715500000000, 0.0015167500000000, -0.0020686700000000 ] - [ 0.0008301500000000, -0.0011838800000000, -0.0001220900000000 ] - [ 0.0023066900000000, -0.0007328500000000, -0.0006139000000000 ] - [ -0.0033049400000000, -0.0026748400000000, 0.0038098600000000 ] - [ 0.0010395900000000, -0.0002758900000000, 0.0012085800000000 ] - [ -0.0001011100000000, -0.0002222300000000, -0.0014777900000000 ] - [ 0.0015573800000000, -0.0005858800000000, -0.0007746000000000 ] - [ 0.0013662000000000, -0.0005791000000000, 0.0004622400000000 ] - [ 0.0036085900000000, -0.0033190900000000, 0.0030425300000000 ] - [ -0.0023174400000000, -0.0033485500000000, -0.0048457600000000 ] - [ -0.0017911900000000, -0.0004716100000000, 0.0003884100000000 ] - [ -0.0008363400000000, -0.0004699900000000, 0.0004790500000000 ] - [ -0.0010980000000000, -0.0004495300000000, 0.0004211400000000 ] - [ -0.0007662200000000, -0.0004477500000000, 0.0004417600000000 ] - [ -0.0005726700000000, -0.0002155800000000, -0.0002789500000000 ] - [ -0.0005366400000000, -0.0002083200000000, -0.0001242400000000 ] - [ -0.0004795700000000, -0.0001851200000000, -0.0002786100000000 ] - [ -0.0005018600000000, -0.0002129400000000, -0.0001955700000000 ] - [ -0.0004151000000000, 0.0003862700000000, 0.0002810500000000 ] - [ -0.0005478500000000, 0.0001506400000000, 0.0002555100000000 ] - [ -0.0003796500000000, 0.0003513900000000, 0.0002349600000000 ] - [ -0.0003753100000000, 0.0001725800000000, 0.0002226300000000 ] - [ -0.0001002900000000, 0.0007933100000000, -0.0004084300000000 ] - [ 0.0002068000000000, -0.0001722800000000, -0.0004103000000000 ] - [ -0.0000235700000000, 0.0010277000000000, -0.0000892200000000 ] - [ 0.0005880000000000, -0.0002496400000000, -0.0003468600000000 ] - [ 0.0001820300000000, 0.0002985200000000, 0.0002441900000000 ] - [ 0.0001515400000000, -0.0008971300000000, -0.0001504400000000 ] - [ 0.0002999700000000, 0.0001570700000000, 0.0002401700000000 ] - [ 0.0002551400000000, -0.0005663800000000, 0.0000848000000000 ] - [ 0.0001670900000000, -0.0001138500000000, -0.0007326700000000 ] - [ 0.0003120000000000, -0.0004909300000000, -0.0006536000000000 ] - [ 0.0004046000000000, -0.0001136300000000, -0.0005783300000000 ] - [ 0.0004812000000000, -0.0006930000000000, -0.0003840900000000 ]- atom: 65 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ 0.0030927100000000, -0.0005524800000000, -0.0030479000000000 ] - [ 0.0003128100000000, -0.0000112800000000, -0.0002405100000000 ] - [ 0.0021764200000000, -0.0041757700000000, 0.0141199100000000 ] - [ 0.0003203700000000, -0.0007487500000000, 0.0003825400000000 ] - [ 0.0000039400000000, -0.0026294200000000, 0.0054467900000000 ] - [ 0.0011541400000000, 0.0004069600000000, 0.0016342900000000 ] - [ 0.0003768800000000, -0.0001377500000000, -0.0010037000000000 ] - [ 0.0003029300000000, -0.0001131700000000, -0.0007881900000000 ] - [ -0.0002921100000000, -0.0000656600000000, -0.0000532800000000 ] - [ -0.0003170500000000, -0.0001331700000000, -0.0000531800000000 ] - [ -0.0001648700000000, -0.0001061300000000, 0.0001814100000000 ] - [ -0.0002225100000000, -0.0001375600000000, 0.0002075700000000 ] - [ -0.0002632100000000, -0.0000595200000000, 0.0001422600000000 ] - [ -0.0001665700000000, -0.0001489600000000, 0.0001040200000000 ] - [ -0.0001314000000000, -0.0001148600000000, -0.0002611900000000 ] - [ -0.0000782300000000, -0.0001562300000000, -0.0002272300000000 ] - [ -0.0027536600000000, 0.0006800100000000, 0.0039900800000000 ] - [ 0.0002772300000000, -0.0001097300000000, 0.0006912000000000 ] - [ 0.0000159900000000, 0.0001262000000000, -0.0015615900000000 ] - [ 0.0001074200000000, -0.0003003700000000, -0.0007877900000000 ] - [ -0.0008895000000000, 0.0039581400000000, -0.0016159500000000 ] - [ -0.0004019800000000, -0.0036590600000000, -0.0013539000000000 ] - [ 0.0021366500000000, -0.0029996300000000, -0.0013761000000000 ] - [ 0.0012613800000000, 0.0011204200000000, 0.0006100800000000 ] - [ -0.0001683000000000, 0.0002044900000000, 0.0005122400000000 ] - [ -0.0005624000000000, -0.0003364900000000, 0.0002916900000000 ] - [ 0.0001629200000000, -0.0001298200000000, -0.0006012100000000 ] - [ 0.0000150400000000, -0.0001198300000000, -0.0004621500000000 ] - [ -0.0004943500000000, -0.0001217000000000, 0.0000855500000000 ] - [ -0.0002976400000000, -0.0000957200000000, -0.0000107500000000 ] - [ -0.0008185200000000, 0.0000193300000000, -0.0000159700000000 ] - [ -0.0005144300000000, -0.0001739500000000, 0.0000932200000000 ] - [ 0.1143987600000000, 0.0653389100000000, 0.1376185500000000 ] - [ 0.0012670800000000, 0.0002342800000000, 0.0017266100000000 ] - [ 0.0004479700000000, 0.0020790700000000, -0.0062632800000000 ] - [ 0.0009305800000000, 0.0005276400000000, -0.0017097200000000 ] - [ 0.0006560600000000, 0.0015643300000000, 0.0000605600000000 ] - [ 0.0007687700000000, -0.0002976700000000, 0.0007913400000000 ] - [ -0.0028311700000000, -0.0022042000000000, -0.0031367300000000 ] - [ -0.0031109600000000, 0.0022982700000000, -0.0016797800000000 ] - [ 0.0002155800000000, 0.0003076100000000, -0.0000862600000000 ] - [ 0.0000407100000000, 0.0005124400000000, -0.0002119400000000 ] - [ 0.0001828000000000, 0.0005862500000000, -0.0006239600000000 ] - [ 0.0001605600000000, 0.0006597500000000, -0.0006415500000000 ] - [ -0.0023485000000000, 0.0004390900000000, 0.0001951000000000 ] - [ -0.0014504400000000, 0.0007549100000000, 0.0001175000000000 ] - [ -0.0004376000000000, 0.0011070700000000, 0.0000246000000000 ] - [ -0.0004119100000000, 0.0004573200000000, 0.0000068700000000 ] - [ 0.0010199000000000, 0.0016714800000000, -0.0045750700000000 ] - [ -0.0004900000000000, -0.0002289600000000, -0.0003077200000000 ] - [ -0.0008305600000000, -0.0001576400000000, 0.0006001600000000 ] - [ -0.0005986400000000, -0.0001135300000000, -0.0000892200000000 ] - [ 0.0002284400000000, -0.0001720100000000, 0.0001672300000000 ] - [ 0.0002581100000000, -0.0003490600000000, 0.0002294100000000 ] - [ 0.0006567500000000, -0.0002164000000000, 0.0003216700000000 ] - [ 0.0008016800000000, 0.0001667000000000, 0.0002784800000000 ] - [ -0.0003044100000000, -0.0001767700000000, -0.0002198800000000 ] - [ -0.0003548400000000, -0.0001855800000000, -0.0002180500000000 ] - [ -0.0003613600000000, -0.0002002200000000, -0.0002065800000000 ] - [ -0.0003835000000000, -0.0001976500000000, -0.0002108200000000 ] - [ 0.0007158200000000, -0.0000157200000000, 0.0000662200000000 ] - [ 0.0006175200000000, -0.0001280200000000, 0.0001648200000000 ] - [ 0.0004349600000000, -0.0002425900000000, 0.0002676400000000 ] - [ 0.0004138300000000, -0.0002108400000000, 0.0002536400000000 ] - [ -0.1477348300000000, -0.0727689200000000, -0.1829171300000000 ] - [ -0.0015600600000000, -0.0004037500000000, -0.0006191300000000 ] - [ -0.0004979000000000, -0.0003570400000000, 0.0035126400000000 ] - [ -0.0008133400000000, -0.0001834100000000, 0.0012543000000000 ] - [ 0.0250496500000000, 0.0099224400000000, 0.0299195500000000 ] - [ -0.0009849200000000, 0.0003259700000000, -0.0017768600000000 ] - [ -0.0029957100000000, -0.0011360700000000, 0.0069893300000000 ] - [ -0.0005226300000000, 0.0001568000000000, 0.0009034900000000 ] - [ 0.0036529000000000, 0.0039541000000000, -0.0069850600000000 ] - [ -0.0004940700000000, 0.0002614300000000, -0.0013956500000000 ] - [ -0.0005470000000000, -0.0010102400000000, 0.0019244400000000 ] - [ -0.0004428700000000, 0.0005529400000000, 0.0018353900000000 ] - [ -0.0015422700000000, 0.0000656000000000, 0.0000466500000000 ] - [ -0.0001504500000000, 0.0007467300000000, -0.0003251000000000 ] - [ 0.0045934400000000, 0.0021440300000000, 0.0033153800000000 ] - [ 0.0010380900000000, -0.0007492500000000, 0.0000007000000000 ] - [ -0.0006168500000000, -0.0000515900000000, -0.0003071800000000 ] - [ -0.0008879900000000, -0.0012699600000000, -0.0005367800000000 ] - [ 0.0006837900000000, -0.0003844400000000, 0.0013574500000000 ] - [ 0.0003789500000000, 0.0006075700000000, 0.0022275300000000 ] - [ -0.0008224300000000, 0.0005865100000000, -0.0001756900000000 ] - [ -0.0001835700000000, -0.0006499900000000, -0.0001708200000000 ] - [ 0.0022837300000000, -0.0046634300000000, 0.0014218900000000 ] - [ 0.0023964900000000, 0.0031523600000000, 0.0014176000000000 ] - [ 0.0000206800000000, -0.0003495300000000, 0.0004853900000000 ] - [ -0.0002464400000000, -0.0002649600000000, 0.0004837400000000 ] - [ -0.0002513500000000, -0.0003116400000000, 0.0007778100000000 ] - [ -0.0003560400000000, -0.0002938700000000, 0.0007785800000000 ] - [ -0.0001393200000000, -0.0002047100000000, -0.0003089300000000 ] - [ -0.0001855100000000, -0.0001198900000000, -0.0003706300000000 ] - [ -0.0001366800000000, -0.0003006100000000, 0.0000130200000000 ] - [ -0.0001444300000000, -0.0001911100000000, -0.0000273400000000 ] - [ 0.0001496000000000, 0.0005396800000000, 0.0001397900000000 ] - [ -0.0000486300000000, 0.0003357500000000, 0.0001650100000000 ] - [ -0.0000312200000000, 0.0003472600000000, 0.0004128200000000 ] - [ -0.0000707400000000, 0.0002780900000000, 0.0004464900000000 ] - [ 0.0007602800000000, 0.0005776800000000, -0.0001817800000000 ] - [ 0.0007639900000000, 0.0004352400000000, -0.0001832800000000 ] - [ 0.0001964900000000, -0.0000147500000000, -0.0003265400000000 ] - [ -0.0001355100000000, 0.0003956500000000, -0.0002421700000000 ] - [ 0.0009687100000000, -0.0002981000000000, -0.0000664400000000 ] - [ 0.0006664600000000, -0.0000422200000000, 0.0001967800000000 ] - [ 0.0003680700000000, -0.0002503000000000, 0.0003669700000000 ] - [ 0.0003847900000000, -0.0000900100000000, 0.0004144500000000 ] - [ 0.0017840700000000, -0.0005950400000000, -0.0001004600000000 ] - [ 0.0012426800000000, -0.0005197500000000, -0.0002404600000000 ] - [ 0.0008848000000000, -0.0004459200000000, -0.0006138400000000 ] - [ 0.0007930500000000, -0.0002521200000000, -0.0006780200000000 ]- atom: 65 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ -0.0031825700000000, 0.0003157000000000, 0.0031835800000000 ] - [ -0.0004153400000000, -0.0002262400000000, 0.0003763000000000 ] - [ -0.0026147800000000, 0.0044006700000000, -0.0151471800000000 ] - [ -0.0004255500000000, 0.0005147200000000, -0.0002508400000000 ] - [ 0.0000910300000000, 0.0024800300000000, -0.0056380900000000 ] - [ -0.0010655800000000, -0.0006291500000000, -0.0017788100000000 ] - [ -0.0002722200000000, -0.0000970500000000, 0.0008752400000000 ] - [ -0.0001985300000000, -0.0001269600000000, 0.0006569900000000 ] - [ 0.0001891200000000, -0.0001702600000000, 0.0001892400000000 ] - [ 0.0002145100000000, -0.0001024900000000, 0.0001879700000000 ] - [ 0.0000611900000000, -0.0001317100000000, -0.0000498400000000 ] - [ 0.0001201500000000, -0.0000993300000000, -0.0000753300000000 ] - [ 0.0003678600000000, -0.0001780800000000, -0.0002771500000000 ] - [ 0.0002707000000000, -0.0000900300000000, -0.0002377500000000 ] - [ 0.0002354300000000, -0.0001232100000000, 0.0001314100000000 ] - [ 0.0001815400000000, -0.0000807100000000, 0.0000961300000000 ] - [ 0.0030880300000000, -0.0008808200000000, -0.0041262100000000 ] - [ 0.0000545300000000, -0.0000820900000000, -0.0007906300000000 ] - [ 0.0003230300000000, -0.0003206000000000, 0.0014722400000000 ] - [ 0.0002277200000000, 0.0001097600000000, 0.0006946000000000 ] - [ 0.0005568200000000, -0.0041306200000000, 0.0017224600000000 ] - [ 0.0000700700000000, 0.0034417800000000, 0.0014783700000000 ] - [ -0.0024880000000000, 0.0028366000000000, 0.0014765200000000 ] - [ -0.0016032100000000, -0.0013234500000000, -0.0005277100000000 ] - [ 0.0005071600000000, -0.0004025000000000, -0.0006083200000000 ] - [ 0.0009058100000000, 0.0001498400000000, -0.0003859700000000 ] - [ 0.0001651000000000, -0.0000622900000000, 0.0005056900000000 ] - [ 0.0003164500000000, -0.0000726200000000, 0.0003659900000000 ] - [ 0.0001622900000000, -0.0000707800000000, 0.0000140800000000 ] - [ -0.0000345600000000, -0.0000971000000000, 0.0001095600000000 ] - [ 0.0004881500000000, -0.0002125700000000, 0.0001104700000000 ] - [ 0.0001833400000000, -0.0000180200000000, 0.0000027400000000 ] - [ -0.1085395600000000, -0.0610961500000000, -0.1363278800000000 ] - [ -0.0000795600000000, 0.0011615300000000, -0.0022057600000000 ] - [ 0.0007464300000000, -0.0006983700000000, 0.0057926600000000 ] - [ 0.0002628400000000, 0.0008757500000000, 0.0012248500000000 ] - [ -0.0018455500000000, -0.0001612100000000, 0.0004466300000000 ] - [ -0.0019596300000000, 0.0016969400000000, -0.0002860800000000 ] - [ 0.0016488100000000, 0.0036179000000000, 0.0036359000000000 ] - [ 0.0019252000000000, -0.0009069700000000, 0.0021693900000000 ] - [ 0.0009788500000000, 0.0010875900000000, -0.0003988300000000 ] - [ 0.0011514800000000, 0.0008898300000000, -0.0002720100000000 ] - [ 0.0010109100000000, 0.0008098500000000, 0.0001353400000000 ] - [ 0.0010348500000000, 0.0007386200000000, 0.0001530000000000 ] - [ 0.0011506100000000, 0.0009572700000000, 0.0003105800000000 ] - [ 0.0002556100000000, 0.0006442700000000, 0.0003810100000000 ] - [ -0.0007546700000000, 0.0002888500000000, 0.0004595600000000 ] - [ -0.0007836900000000, 0.0009430900000000, 0.0004797200000000 ] - [ -0.0019633600000000, -0.0020926800000000, 0.0040569800000000 ] - [ -0.0003778100000000, -0.0001450700000000, -0.0001171700000000 ] - [ -0.0000352000000000, -0.0002181000000000, -0.0010304400000000 ] - [ -0.0002694800000000, -0.0002629600000000, -0.0003352900000000 ] - [ 0.0006402800000000, -0.0002036000000000, 0.0002564400000000 ] - [ 0.0006102900000000, -0.0000273800000000, 0.0001937400000000 ] - [ 0.0002107600000000, -0.0001596400000000, 0.0001031100000000 ] - [ 0.0000640100000000, -0.0005452000000000, 0.0001467400000000 ] - [ -0.0005633900000000, -0.0002002400000000, -0.0002050300000000 ] - [ -0.0005138500000000, -0.0001900800000000, -0.0002064500000000 ] - [ -0.0005076100000000, -0.0001755100000000, -0.0002172100000000 ] - [ -0.0004852900000000, -0.0001779000000000, -0.0002129200000000 ] - [ 0.0001527500000000, -0.0003588100000000, 0.0003570400000000 ] - [ 0.0002515900000000, -0.0002478200000000, 0.0002593700000000 ] - [ 0.0004325900000000, -0.0001334400000000, 0.0001576900000000 ] - [ 0.0004549300000000, -0.0001649500000000, 0.0001712700000000 ] - [ 0.1417018000000000, 0.0685123700000000, 0.1829882200000000 ] - [ 0.0002418200000000, -0.0003854100000000, 0.0016720000000000 ] - [ -0.0008324900000000, -0.0004301200000000, -0.0024700900000000 ] - [ -0.0005112800000000, -0.0006054200000000, -0.0002078300000000 ] - [ -0.0252015500000000, -0.0101660100000000, -0.0295890500000000 ] - [ 0.0002803500000000, -0.0007376800000000, 0.0013676300000000 ] - [ 0.0023186200000000, 0.0007352100000000, -0.0074551300000000 ] - [ -0.0001801500000000, -0.0005750600000000, -0.0013033400000000 ] - [ -0.0041942800000000, -0.0034476900000000, 0.0074078400000000 ] - [ -0.0000028300000000, 0.0003648900000000, 0.0019382100000000 ] - [ 0.0000604000000000, 0.0016388700000000, -0.0013864600000000 ] - [ -0.0000483800000000, 0.0000516400000000, -0.0012907500000000 ] - [ 0.0020298900000000, 0.0005396200000000, -0.0005955800000000 ] - [ 0.0006409500000000, -0.0001388500000000, -0.0002248000000000 ] - [ -0.0041407200000000, -0.0015441900000000, -0.0038942900000000 ] - [ -0.0005501700000000, 0.0013642600000000, -0.0005455700000000 ] - [ 0.0013252100000000, -0.0003663200000000, 0.0006954800000000 ] - [ 0.0015928900000000, 0.0008576300000000, 0.0009235200000000 ] - [ 0.0000156900000000, -0.0000274800000000, -0.0009589300000000 ] - [ 0.0003220000000000, -0.0010275800000000, -0.0018366200000000 ] - [ 0.0021415200000000, -0.0013700000000000, -0.0008805700000000 ] - [ 0.0015010500000000, -0.0001380600000000, -0.0008853800000000 ] - [ -0.0009654800000000, 0.0038986100000000, -0.0024692400000000 ] - [ -0.0010888600000000, -0.0039751500000000, -0.0024749600000000 ] - [ -0.0013467900000000, -0.0004382100000000, 0.0005649900000000 ] - [ -0.0010790700000000, -0.0005211100000000, 0.0005667900000000 ] - [ -0.0010730100000000, -0.0004771500000000, 0.0002694800000000 ] - [ -0.0009639100000000, -0.0004923200000000, 0.0002723300000000 ] - [ -0.0005639000000000, -0.0002087000000000, -0.0000898500000000 ] - [ -0.0005152900000000, -0.0002921500000000, -0.0000318800000000 ] - [ -0.0005661100000000, -0.0001139500000000, -0.0004093400000000 ] - [ -0.0005586400000000, -0.0002214500000000, -0.0003699500000000 ] - [ -0.0006380700000000, 0.0000709700000000, 0.0004073700000000 ] - [ -0.0004414100000000, 0.0002715500000000, 0.0003819800000000 ] - [ -0.0004609200000000, 0.0002647600000000, 0.0001342300000000 ] - [ -0.0004194200000000, 0.0003304600000000, 0.0001006700000000 ] - [ -0.0002668900000000, 0.0000337700000000, -0.0003679100000000 ] - [ -0.0002725400000000, 0.0001727400000000, -0.0003681800000000 ] - [ 0.0002947500000000, 0.0006259500000000, -0.0002165900000000 ] - [ 0.0006310200000000, 0.0002133000000000, -0.0002999800000000 ] - [ -0.0002705300000000, -0.0001157600000000, 0.0004540900000000 ] - [ 0.0000333900000000, -0.0003741500000000, 0.0001927900000000 ] - [ 0.0003349900000000, -0.0001611600000000, 0.0000350300000000 ] - [ 0.0003167700000000, -0.0003247400000000, -0.0000144300000000 ] - [ -0.0004598900000000, -0.0001886600000000, -0.0009518200000000 ] - [ 0.0000785100000000, -0.0002690300000000, -0.0008128200000000 ] - [ 0.0004377400000000, -0.0003417200000000, -0.0004334000000000 ] - [ 0.0005293700000000, -0.0005371100000000, -0.0003696200000000 ]- atom: 69 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ 0.0142854500000000, -0.0023903300000000, -0.0069461500000000 ] - [ 0.0009826500000000, -0.0002619000000000, 0.0000263300000000 ] - [ -0.0000829100000000, 0.0007587600000000, -0.0012105600000000 ] - [ 0.0003693800000000, -0.0002529900000000, 0.0000852600000000 ] - [ 0.0004081300000000, -0.0021246200000000, -0.0008240800000000 ] - [ 0.0011727500000000, 0.0004034000000000, -0.0004757400000000 ] - [ 0.0007017900000000, -0.0006491000000000, 0.0003553600000000 ] - [ 0.0006113600000000, 0.0003209600000000, 0.0003787600000000 ] - [ -0.0005177600000000, 0.0000186100000000, 0.0000044100000000 ] - [ -0.0005207000000000, -0.0001807700000000, 0.0000004400000000 ] - [ -0.0003843900000000, -0.0000909400000000, 0.0001384500000000 ] - [ -0.0003624100000000, -0.0001334600000000, 0.0000911800000000 ] - [ -0.0005447300000000, -0.0001707700000000, 0.0000953100000000 ] - [ -0.0003478400000000, -0.0000697900000000, -0.0000005800000000 ] - [ -0.0003504100000000, -0.0001645100000000, -0.0002275400000000 ] - [ -0.0002385900000000, -0.0001170900000000, -0.0001294100000000 ] - [ -0.0022434000000000, 0.0002074200000000, -0.0014402800000000 ] - [ 0.0002257500000000, -0.0003128800000000, -0.0004663400000000 ] - [ -0.0002333600000000, 0.0000854100000000, 0.0007144800000000 ] - [ 0.0002396000000000, -0.0001633400000000, 0.0001593200000000 ] - [ 0.0046356700000000, -0.0038290100000000, 0.0011890000000000 ] - [ 0.0031586500000000, 0.0008425100000000, -0.0000254700000000 ] - [ 0.0009018700000000, -0.0003252100000000, 0.0002327900000000 ] - [ 0.0003345700000000, -0.0000965200000000, 0.0006010200000000 ] - [ -0.0009443800000000, 0.0008931700000000, 0.0001801000000000 ] - [ -0.0004553000000000, -0.0007863600000000, 0.0002752800000000 ] - [ -0.0001290300000000, -0.0000570100000000, -0.0003390500000000 ] - [ 0.0000022600000000, -0.0001622800000000, -0.0002755200000000 ] - [ -0.0013539200000000, -0.0000364300000000, 0.0000279400000000 ] - [ -0.0007989100000000, -0.0001295400000000, 0.0000335800000000 ] - [ -0.0007850300000000, -0.0000821000000000, -0.0000203700000000 ] - [ -0.0005544400000000, -0.0000937400000000, 0.0000224700000000 ] - [ 0.0645182000000000, 0.0041263500000000, -0.0359778500000000 ] - [ 0.0012654500000000, 0.0003722300000000, 0.0016706000000000 ] - [ 0.0031017600000000, 0.0018195100000000, 0.0011443900000000 ] - [ 0.0015434200000000, 0.0016662600000000, -0.0003305900000000 ] - [ -0.0012802500000000, -0.0048021100000000, 0.0006642000000000 ] - [ -0.0026399500000000, 0.0030971600000000, -0.0003295200000000 ] - [ -0.0006696100000000, -0.0002313500000000, 0.0000040000000000 ] - [ -0.0005556500000000, 0.0008865400000000, 0.0004800700000000 ] - [ -0.0004570900000000, 0.0002057100000000, -0.0006031000000000 ] - [ -0.0003933600000000, 0.0005571500000000, -0.0004870900000000 ] - [ -0.0001481700000000, 0.0003536300000000, -0.0004289600000000 ] - [ -0.0001334700000000, 0.0005541200000000, -0.0004341700000000 ] - [ -0.0038616200000000, -0.0005667600000000, -0.0000084700000000 ] - [ -0.0015432800000000, 0.0010869100000000, -0.0001804800000000 ] - [ -0.0016061000000000, 0.0005475000000000, 0.0003328500000000 ] - [ -0.0009115700000000, 0.0010774100000000, 0.0001175000000000 ] - [ -0.0016070900000000, 0.0014879700000000, -0.0174908200000000 ] - [ -0.0005494900000000, -0.0000945800000000, -0.0003148000000000 ] - [ -0.0008327200000000, -0.0001846900000000, -0.0001892100000000 ] - [ -0.0006184600000000, -0.0001942200000000, -0.0001900600000000 ] - [ 0.0005689000000000, -0.0002308200000000, 0.0002169400000000 ] - [ 0.0005271100000000, 0.0005605500000000, 0.0000842300000000 ] - [ 0.0003735500000000, -0.0001866700000000, 0.0001718100000000 ] - [ 0.0004350600000000, -0.0000989200000000, 0.0001720100000000 ] - [ -0.0002397600000000, -0.0002384900000000, -0.0002442900000000 ] - [ -0.0002458200000000, -0.0002070500000000, -0.0002172600000000 ] - [ -0.0002891000000000, -0.0002183000000000, -0.0002264800000000 ] - [ -0.0003031600000000, -0.0002048600000000, -0.0002177400000000 ] - [ 0.0015289900000000, 0.0001983800000000, 0.0000242800000000 ] - [ 0.0006115100000000, -0.0001772600000000, 0.0002067800000000 ] - [ 0.0006844000000000, -0.0000921600000000, 0.0002069400000000 ] - [ 0.0004927500000000, -0.0002132600000000, 0.0002267300000000 ] - [ -0.0077551200000000, 0.0006808800000000, 0.0256426200000000 ] - [ -0.0017227800000000, -0.0005008400000000, -0.0001211200000000 ] - [ -0.0021150100000000, -0.0005190300000000, -0.0021125200000000 ] - [ -0.0016220200000000, -0.0006805400000000, 0.0003508400000000 ] - [ -0.0657926100000000, -0.0031533800000000, 0.0401273300000000 ] - [ -0.0014262700000000, -0.0002617300000000, -0.0019108500000000 ] - [ -0.0013819500000000, -0.0002902300000000, -0.0004373400000000 ] - [ -0.0007305500000000, -0.0004892800000000, 0.0000225200000000 ] - [ -0.0130190800000000, 0.0042925100000000, -0.0006630500000000 ] - [ -0.0011143100000000, 0.0008585700000000, -0.0002421000000000 ] - [ -0.0010423700000000, -0.0004625500000000, 0.0001305400000000 ] - [ -0.0010380300000000, -0.0001086800000000, 0.0011428700000000 ] - [ 0.0053913600000000, 0.0034309600000000, -0.0016777800000000 ] - [ 0.0005330900000000, -0.0008559700000000, -0.0001857700000000 ] - [ 0.0005452500000000, 0.0008471900000000, 0.0001346100000000 ] - [ 0.0001618100000000, 0.0001505300000000, -0.0002960700000000 ] - [ 0.0008253000000000, -0.0012622800000000, 0.0005989500000000 ] - [ 0.0008263900000000, 0.0012302800000000, 0.0008335500000000 ] - [ 0.0002632400000000, -0.0004529700000000, -0.0000465800000000 ] - [ 0.0002615200000000, 0.0001226400000000, 0.0002710700000000 ] - [ 0.0019039200000000, -0.0040127700000000, -0.0017530900000000 ] - [ -0.0010734500000000, 0.0015530900000000, -0.0015069000000000 ] - [ 0.0001150700000000, -0.0008526500000000, -0.0004907800000000 ] - [ 0.0002096900000000, 0.0002980200000000, -0.0001875300000000 ] - [ 0.0001772600000000, -0.0002094400000000, 0.0006933000000000 ] - [ 0.0004223000000000, -0.0001742100000000, 0.0007426700000000 ] - [ -0.0000140500000000, -0.0002447600000000, 0.0007354200000000 ] - [ 0.0000170000000000, -0.0002665000000000, 0.0007452900000000 ] - [ 0.0001444000000000, -0.0002835200000000, -0.0001302600000000 ] - [ 0.0001457200000000, -0.0001724800000000, -0.0001396800000000 ] - [ -0.0000354100000000, -0.0002685900000000, -0.0001623400000000 ] - [ -0.0000349700000000, -0.0001532900000000, -0.0002004400000000 ] - [ 0.0004050000000000, 0.0005419900000000, 0.0003146400000000 ] - [ 0.0001625500000000, 0.0002810800000000, 0.0003464500000000 ] - [ 0.0002110300000000, 0.0005009900000000, 0.0003233900000000 ] - [ 0.0000675900000000, 0.0003326000000000, 0.0003090600000000 ] - [ 0.0008294600000000, 0.0012576300000000, -0.0001351100000000 ] - [ 0.0007279900000000, 0.0001210500000000, -0.0000054000000000 ] - [ 0.0005092700000000, 0.0004444500000000, -0.0003159900000000 ] - [ 0.0004046100000000, 0.0000538300000000, -0.0003745500000000 ] - [ 0.0015298700000000, -0.0000058800000000, -0.0000075400000000 ] - [ 0.0007949500000000, -0.0003442200000000, 0.0003887200000000 ] - [ 0.0006937600000000, -0.0001185000000000, 0.0000210400000000 ] - [ 0.0005403800000000, -0.0002708500000000, 0.0002267800000000 ] - [ 0.0028900100000000, -0.0005583800000000, 0.0001105700000000 ] - [ 0.0015856000000000, -0.0005944900000000, -0.0002030800000000 ] - [ 0.0015215800000000, -0.0004447400000000, -0.0005020600000000 ] - [ 0.0011532300000000, -0.0004910400000000, -0.0004871500000000 ]- atom: 69 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ -0.0149884400000000, 0.0023200900000000, 0.0077417600000000 ] - [ -0.0010874000000000, 0.0000271200000000, 0.0001080000000000 ] - [ -0.0000278500000000, -0.0009911600000000, 0.0013173900000000 ] - [ -0.0004750100000000, 0.0000170100000000, 0.0000470900000000 ] - [ -0.0003130400000000, 0.0018694100000000, 0.0006973400000000 ] - [ -0.0010968900000000, -0.0006278400000000, 0.0003455700000000 ] - [ -0.0005994800000000, 0.0004125300000000, -0.0004938400000000 ] - [ -0.0005104100000000, -0.0005603800000000, -0.0005165300000000 ] - [ 0.0004155500000000, -0.0002543900000000, 0.0001273100000000 ] - [ 0.0004184800000000, -0.0000557000000000, 0.0001319000000000 ] - [ 0.0002825600000000, -0.0001451400000000, -0.0000051700000000 ] - [ 0.0002603500000000, -0.0001042600000000, 0.0000414800000000 ] - [ 0.0006483300000000, -0.0000669500000000, -0.0002275100000000 ] - [ 0.0004518500000000, -0.0001680400000000, -0.0001315500000000 ] - [ 0.0004542500000000, -0.0000731700000000, 0.0000925900000000 ] - [ 0.0003415100000000, -0.0001195300000000, -0.0000034800000000 ] - [ 0.0025714400000000, -0.0003978000000000, 0.0013683700000000 ] - [ 0.0001051000000000, 0.0001228400000000, 0.0003748000000000 ] - [ 0.0005683200000000, -0.0002786100000000, -0.0008209900000000 ] - [ 0.0000933500000000, -0.0000275200000000, -0.0002592200000000 ] - [ -0.0050005000000000, 0.0036277700000000, -0.0010757800000000 ] - [ -0.0034991500000000, -0.0010433000000000, 0.0001536600000000 ] - [ -0.0012328100000000, 0.0001338900000000, -0.0001387100000000 ] - [ -0.0006681400000000, -0.0000897500000000, -0.0005266100000000 ] - [ 0.0012781500000000, -0.0010801200000000, -0.0002739000000000 ] - [ 0.0007978200000000, 0.0005931500000000, -0.0003647300000000 ] - [ 0.0004619500000000, -0.0001335000000000, 0.0002409600000000 ] - [ 0.0003328000000000, -0.0000301800000000, 0.0001757800000000 ] - [ 0.0010232700000000, -0.0001562500000000, 0.0000696000000000 ] - [ 0.0004680300000000, -0.0000618200000000, 0.0000628500000000 ] - [ 0.0004523600000000, -0.0001098200000000, 0.0001157900000000 ] - [ 0.0002218900000000, -0.0000979500000000, 0.0000735100000000 ] - [ -0.0637797800000000, -0.0030458400000000, 0.0371296400000000 ] - [ -0.0000743700000000, 0.0010297000000000, -0.0021457300000000 ] - [ -0.0019190700000000, -0.0004343600000000, -0.0016575300000000 ] - [ -0.0003521700000000, -0.0002658500000000, -0.0001699500000000 ] - [ 0.0000927300000000, 0.0062411100000000, -0.0001630500000000 ] - [ 0.0014591500000000, -0.0017165300000000, 0.0008270900000000 ] - [ -0.0005294000000000, 0.0016261200000000, 0.0004744900000000 ] - [ -0.0006493500000000, 0.0005171700000000, -0.0000048800000000 ] - [ 0.0016535900000000, 0.0011931500000000, 0.0001198700000000 ] - [ 0.0015895000000000, 0.0008415600000000, 0.0000053200000000 ] - [ 0.0013429100000000, 0.0010452100000000, -0.0000609200000000 ] - [ 0.0013286600000000, 0.0008435800000000, -0.0000555600000000 ] - [ 0.0026435900000000, 0.0019480700000000, 0.0005141400000000 ] - [ 0.0003497100000000, 0.0003072600000000, 0.0006731600000000 ] - [ 0.0004160300000000, 0.0008457800000000, 0.0001533900000000 ] - [ -0.0002783200000000, 0.0003200500000000, 0.0003676900000000 ] - [ 0.0007503100000000, -0.0019210600000000, 0.0169431600000000 ] - [ -0.0003180300000000, -0.0002822800000000, -0.0001101900000000 ] - [ -0.0000354900000000, -0.0001914800000000, -0.0002329100000000 ] - [ -0.0002500100000000, -0.0001827900000000, -0.0002331600000000 ] - [ 0.0002986400000000, -0.0001460500000000, 0.0002060300000000 ] - [ 0.0003390900000000, -0.0009447100000000, 0.0003387100000000 ] - [ 0.0004968000000000, -0.0001907600000000, 0.0002531300000000 ] - [ 0.0004341200000000, -0.0002776000000000, 0.0002524700000000 ] - [ -0.0006291800000000, -0.0001388300000000, -0.0001802100000000 ] - [ -0.0006229600000000, -0.0001700700000000, -0.0002069900000000 ] - [ -0.0005801000000000, -0.0001585500000000, -0.0001972000000000 ] - [ -0.0005659000000000, -0.0001720800000000, -0.0002060100000000 ] - [ -0.0006457300000000, -0.0005699900000000, 0.0003968200000000 ] - [ 0.0002567600000000, -0.0002001200000000, 0.0002168400000000 ] - [ 0.0001829400000000, -0.0002846100000000, 0.0002179700000000 ] - [ 0.0003748100000000, -0.0001639900000000, 0.0001977200000000 ] - [ 0.0064859700000000, -0.0015439900000000, -0.0246550100000000 ] - [ 0.0004036100000000, -0.0002925000000000, 0.0011663500000000 ] - [ 0.0007958500000000, -0.0002670100000000, 0.0031858900000000 ] - [ 0.0002999300000000, -0.0001060600000000, 0.0007010200000000 ] - [ 0.0662640200000000, 0.0031092200000000, -0.0428637300000000 ] - [ 0.0007221400000000, -0.0001553600000000, 0.0015009300000000 ] - [ 0.0006784100000000, -0.0001211400000000, 0.0000529500000000 ] - [ 0.0000287000000000, 0.0000689000000000, -0.0004132900000000 ] - [ 0.0124809000000000, -0.0037737700000000, 0.0013425800000000 ] - [ 0.0006218900000000, -0.0002436200000000, 0.0007832200000000 ] - [ 0.0005582800000000, 0.0010813400000000, 0.0004265600000000 ] - [ 0.0005484700000000, 0.0007167500000000, -0.0005890200000000 ] - [ -0.0049703600000000, -0.0028499000000000, 0.0011548200000000 ] - [ -0.0000435200000000, 0.0014735700000000, -0.0003628600000000 ] - [ -0.0000477100000000, -0.0002362300000000, -0.0006742900000000 ] - [ 0.0003338100000000, 0.0004574600000000, -0.0002473700000000 ] - [ -0.0001224900000000, 0.0008550100000000, -0.0002109300000000 ] - [ -0.0001206200000000, -0.0016505200000000, -0.0004516300000000 ] - [ 0.0004422500000000, 0.0000399000000000, 0.0004534500000000 ] - [ 0.0004421300000000, -0.0005365800000000, 0.0001331200000000 ] - [ -0.0005937300000000, 0.0032499100000000, 0.0007147000000000 ] - [ 0.0023951300000000, -0.0023548900000000, 0.0004618200000000 ] - [ 0.0012183400000000, 0.0000585200000000, -0.0005492500000000 ] - [ 0.0011191800000000, -0.0010838800000000, -0.0008554800000000 ] - [ -0.0015068000000000, -0.0005783300000000, 0.0003525400000000 ] - [ -0.0017499900000000, -0.0006143900000000, 0.0003042800000000 ] - [ -0.0013128800000000, -0.0005437500000000, 0.0003119300000000 ] - [ -0.0013409900000000, -0.0005213600000000, 0.0003057800000000 ] - [ -0.0008507800000000, -0.0001286700000000, -0.0002700600000000 ] - [ -0.0008492900000000, -0.0002417500000000, -0.0002636000000000 ] - [ -0.0006699400000000, -0.0001456700000000, -0.0002331000000000 ] - [ -0.0006696200000000, -0.0002610100000000, -0.0001969600000000 ] - [ -0.0008959000000000, 0.0000668700000000, 0.0002306100000000 ] - [ -0.0006534100000000, 0.0003301400000000, 0.0001986800000000 ] - [ -0.0007032300000000, 0.0001100200000000, 0.0002247300000000 ] - [ -0.0005577300000000, 0.0002773100000000, 0.0002388800000000 ] - [ -0.0003338700000000, -0.0006338700000000, -0.0004140900000000 ] - [ -0.0002410800000000, 0.0004900100000000, -0.0005427200000000 ] - [ -0.0000199000000000, 0.0001700100000000, -0.0002288300000000 ] - [ 0.0000848300000000, 0.0005568100000000, -0.0001702700000000 ] - [ -0.0008245500000000, -0.0004066900000000, 0.0003942200000000 ] - [ -0.0000928800000000, -0.0000721800000000, 0.0000048900000000 ] - [ 0.0000093600000000, -0.0002941500000000, 0.0003791600000000 ] - [ 0.0001610300000000, -0.0001436200000000, 0.0001742400000000 ] - [ -0.0015537900000000, -0.0002272000000000, -0.0011571800000000 ] - [ -0.0002646100000000, -0.0001945700000000, -0.0008484400000000 ] - [ -0.0001999200000000, -0.0003423600000000, -0.0005476400000000 ] - [ 0.0001676300000000, -0.0002985500000000, -0.0005626800000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020388300000000, 0.0041619600000000, 0.0016055900000000 ] - [ -0.0003899300000000, -0.0015026900000000, -0.0000047400000000 ] - [ 0.0001841200000000, 0.0005441000000000, -0.0002359200000000 ] - [ -0.0000609200000000, -0.0004538100000000, 0.0000932400000000 ] - [ -0.0007787500000000, -0.0010176700000000, -0.0017303600000000 ] - [ 0.0027991000000000, -0.0017239800000000, 0.0006274900000000 ] - [ -0.0004181700000000, 0.0001452100000000, 0.0006811400000000 ] - [ 0.0003304000000000, -0.0003736300000000, -0.0007824300000000 ] - [ 0.0001932700000000, 0.0000403300000000, 0.0000593900000000 ] - [ -0.0001836800000000, -0.0002356400000000, 0.0000756400000000 ] - [ 0.0000411000000000, -0.0000578700000000, 0.0000451600000000 ] - [ -0.0002067600000000, -0.0001884700000000, 0.0001529300000000 ] - [ 0.0000247300000000, 0.0000981300000000, -0.0001046100000000 ] - [ 0.0000657500000000, -0.0003152600000000, -0.0000933100000000 ] - [ 0.0000373700000000, 0.0000826000000000, -0.0000508800000000 ] - [ 0.0001018300000000, -0.0003193300000000, -0.0000003300000000 ] - [ -0.0000214800000000, 0.0010038000000000, -0.0000460100000000 ] - [ 0.0002142500000000, -0.0009344800000000, -0.0000470900000000 ] - [ 0.0002040900000000, 0.0004255200000000, 0.0000431200000000 ] - [ 0.0001456200000000, -0.0005726300000000, -0.0000084700000000 ] - [ -0.0039627800000000, 0.0037915400000000, -0.0008898100000000 ] - [ 0.0003697400000000, -0.0020338600000000, -0.0017487500000000 ] - [ -0.0002180900000000, -0.0000212800000000, 0.0000063000000000 ] - [ 0.0000963600000000, -0.0008677500000000, 0.0026090800000000 ] - [ 0.0010386900000000, -0.0001926800000000, -0.0006204900000000 ] - [ -0.0014228900000000, -0.0002957100000000, -0.0000260400000000 ] - [ 0.0010569700000000, 0.0000691900000000, 0.0007909900000000 ] - [ -0.0006073100000000, -0.0001139700000000, -0.0003306200000000 ] - [ -0.0002436900000000, 0.0001758200000000, 0.0000446400000000 ] - [ -0.0000801000000000, -0.0003616200000000, 0.0000239300000000 ] - [ -0.0002069500000000, 0.0000558300000000, 0.0000625100000000 ] - [ -0.0001377100000000, -0.0002403400000000, 0.0000679400000000 ] - [ 0.0022205400000000, 0.0676720600000000, -0.0575750600000000 ] - [ -0.0002699700000000, -0.0033775800000000, -0.0005559600000000 ] - [ 0.0009156900000000, 0.0037469800000000, 0.0000746800000000 ] - [ 0.0002207900000000, -0.0032643500000000, 0.0006850700000000 ] - [ -0.0033565700000000, 0.0007128900000000, -0.0005114700000000 ] - [ 0.0022868000000000, -0.0017734100000000, 0.0016463400000000 ] - [ -0.0008254300000000, 0.0007863100000000, 0.0001624900000000 ] - [ 0.0001096400000000, 0.0000113100000000, 0.0007779100000000 ] - [ 0.0006878700000000, 0.0009134100000000, -0.0002242000000000 ] - [ 0.0003642300000000, 0.0003289300000000, -0.0005875500000000 ] - [ 0.0008300500000000, 0.0009812300000000, 0.0000860100000000 ] - [ 0.0004675400000000, 0.0004275600000000, -0.0004071400000000 ] - [ -0.0000112200000000, 0.0027619700000000, -0.0000191200000000 ] - [ -0.0008261100000000, -0.0020242600000000, -0.0001205000000000 ] - [ -0.0006573800000000, 0.0019812800000000, 0.0006482000000000 ] - [ -0.0007430100000000, -0.0004237600000000, 0.0002917900000000 ] - [ -0.0022923600000000, -0.0065132600000000, 0.0040268900000000 ] - [ -0.0006531200000000, 0.0002491700000000, -0.0001371200000000 ] - [ -0.0002751100000000, -0.0004233100000000, -0.0002725800000000 ] - [ -0.0005791600000000, 0.0000708500000000, -0.0002167600000000 ] - [ 0.0000099300000000, -0.0001059100000000, 0.0001479200000000 ] - [ 0.0008435000000000, -0.0001635600000000, 0.0002817900000000 ] - [ 0.0002672400000000, -0.0001386100000000, 0.0001899400000000 ] - [ 0.0004921500000000, -0.0001926800000000, 0.0001925300000000 ] - [ -0.0003566000000000, -0.0001485200000000, -0.0001687700000000 ] - [ -0.0004748000000000, -0.0002143000000000, -0.0002215000000000 ] - [ -0.0003892200000000, -0.0001555300000000, -0.0001914400000000 ] - [ -0.0004927200000000, -0.0002192600000000, -0.0002419400000000 ] - [ 0.0001682800000000, -0.0004138900000000, 0.0003361800000000 ] - [ 0.0007065300000000, 0.0000270300000000, 0.0001211700000000 ] - [ 0.0003695900000000, -0.0002885700000000, 0.0002042400000000 ] - [ 0.0005487500000000, -0.0000897500000000, 0.0001667800000000 ] - [ 0.0032880000000000, -0.0100074200000000, 0.0106916700000000 ] - [ -0.0002446100000000, 0.0014820000000000, 0.0010526200000000 ] - [ -0.0007570100000000, -0.0019537800000000, -0.0004086200000000 ] - [ -0.0005265400000000, 0.0010000200000000, 0.0008933800000000 ] - [ -0.0038320300000000, -0.0782174000000000, 0.0778650700000000 ] - [ -0.0004144000000000, 0.0050615900000000, -0.0000944500000000 ] - [ -0.0004400100000000, -0.0012134100000000, -0.0002200300000000 ] - [ -0.0006313400000000, 0.0016055500000000, -0.0010708500000000 ] - [ 0.0057787700000000, 0.0163990400000000, -0.0340800900000000 ] - [ -0.0001243800000000, 0.0037347200000000, 0.0011035900000000 ] - [ -0.0006331100000000, -0.0018680800000000, 0.0004645400000000 ] - [ 0.0006684000000000, 0.0025774600000000, -0.0025971000000000 ] - [ 0.0020536200000000, -0.0006656700000000, -0.0007407500000000 ] - [ -0.0001632500000000, 0.0018192100000000, -0.0004750700000000 ] - [ 0.0003990900000000, 0.0002208600000000, -0.0001487900000000 ] - [ 0.0000937700000000, 0.0006819900000000, -0.0003508100000000 ] - [ -0.0010848700000000, 0.0002783500000000, -0.0001964800000000 ] - [ 0.0014063600000000, 0.0002879500000000, 0.0009210600000000 ] - [ 0.0000227700000000, -0.0001850200000000, 0.0000258300000000 ] - [ 0.0005975000000000, -0.0001810500000000, 0.0001324200000000 ] - [ -0.0031156100000000, 0.0020663600000000, 0.0005180900000000 ] - [ 0.0027898000000000, 0.0001331300000000, -0.0006680500000000 ] - [ -0.0004475700000000, -0.0003823500000000, -0.0013469700000000 ] - [ 0.0008930000000000, -0.0003208100000000, -0.0003411900000000 ] - [ 0.0000037800000000, -0.0003921200000000, 0.0006149500000000 ] - [ -0.0009459600000000, -0.0003839200000000, 0.0005245600000000 ] - [ -0.0002480600000000, -0.0003878000000000, 0.0005412800000000 ] - [ -0.0011908600000000, -0.0004143100000000, 0.0004292700000000 ] - [ -0.0003176800000000, -0.0002174400000000, -0.0000393200000000 ] - [ -0.0004277200000000, -0.0002149600000000, -0.0001938500000000 ] - [ -0.0002975500000000, -0.0002029700000000, -0.0001511600000000 ] - [ -0.0004124000000000, -0.0002008600000000, -0.0003547900000000 ] - [ -0.0002409400000000, 0.0001749800000000, 0.0002914800000000 ] - [ -0.0002045800000000, 0.0004881300000000, 0.0003308900000000 ] - [ -0.0002922500000000, 0.0001565100000000, 0.0002251700000000 ] - [ -0.0002324000000000, 0.0004572000000000, 0.0002617500000000 ] - [ 0.0007518700000000, -0.0011618400000000, -0.0002692000000000 ] - [ -0.0012980400000000, 0.0020890000000000, 0.0001328500000000 ] - [ 0.0006067800000000, -0.0006611100000000, -0.0003876900000000 ] - [ 0.0001169100000000, 0.0012285900000000, -0.0004896200000000 ] - [ 0.0001484500000000, -0.0009618200000000, 0.0002913000000000 ] - [ 0.0004887600000000, 0.0007611100000000, 0.0006683800000000 ] - [ 0.0002652400000000, -0.0011525600000000, -0.0001209600000000 ] - [ 0.0004160500000000, 0.0005293600000000, 0.0001539500000000 ] - [ 0.0004585100000000, -0.0008995000000000, -0.0004363800000000 ] - [ 0.0006219800000000, 0.0002951500000000, -0.0006908300000000 ] - [ 0.0007304900000000, -0.0007588300000000, -0.0004778600000000 ] - [ 0.0006916000000000, -0.0000350700000000, -0.0006412800000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019885200000000, -0.0044677700000000, -0.0014832200000000 ] - [ 0.0002989500000000, 0.0012701600000000, 0.0001389400000000 ] - [ -0.0002964900000000, -0.0007634200000000, 0.0003329300000000 ] - [ -0.0000395600000000, 0.0002137600000000, 0.0000410300000000 ] - [ 0.0008856000000000, 0.0007472600000000, 0.0016178300000000 ] - [ -0.0027004600000000, 0.0015035100000000, -0.0007648700000000 ] - [ 0.0005284300000000, -0.0003890800000000, -0.0008201500000000 ] - [ -0.0002242000000000, 0.0001413300000000, 0.0006484900000000 ] - [ -0.0003002700000000, -0.0002811500000000, 0.0000727800000000 ] - [ 0.0000788500000000, 0.0000012600000000, 0.0000588100000000 ] - [ -0.0001459000000000, -0.0001805800000000, 0.0000865300000000 ] - [ 0.0001029800000000, -0.0000474300000000, -0.0000203400000000 ] - [ 0.0000782600000000, -0.0003345400000000, -0.0000294900000000 ] - [ 0.0000354600000000, 0.0000766800000000, -0.0000387700000000 ] - [ 0.0000637600000000, -0.0003193900000000, -0.0000797300000000 ] - [ -0.0000021800000000, 0.0000820800000000, -0.0001341000000000 ] - [ 0.0003190600000000, -0.0011931700000000, -0.0000449600000000 ] - [ 0.0001215000000000, 0.0007436900000000, -0.0000477000000000 ] - [ 0.0001289800000000, -0.0006161100000000, -0.0001411400000000 ] - [ 0.0001914300000000, 0.0003810300000000, -0.0000903600000000 ] - [ 0.0037860800000000, -0.0042981900000000, 0.0011058000000000 ] - [ -0.0006428400000000, 0.0019804500000000, 0.0019028500000000 ] - [ -0.0001106900000000, -0.0001897200000000, 0.0000732300000000 ] - [ -0.0004248700000000, 0.0006847300000000, -0.0025083300000000 ] - [ -0.0007025700000000, -0.0000115700000000, 0.0005358200000000 ] - [ 0.0017577200000000, 0.0001150000000000, -0.0000654300000000 ] - [ -0.0007365100000000, -0.0002658200000000, -0.0009006100000000 ] - [ 0.0009346200000000, -0.0000735500000000, 0.0002302600000000 ] - [ -0.0000927100000000, -0.0003674100000000, 0.0000538300000000 ] - [ -0.0002562900000000, 0.0001695000000000, 0.0000735800000000 ] - [ -0.0001302000000000, -0.0002472000000000, 0.0000307400000000 ] - [ -0.0001973200000000, 0.0000480900000000, 0.0000271300000000 ] - [ -0.0010573100000000, -0.0670714000000000, 0.0573955700000000 ] - [ 0.0014733500000000, 0.0047866900000000, 0.0000918400000000 ] - [ 0.0002866800000000, -0.0023458700000000, -0.0005770400000000 ] - [ 0.0009864200000000, 0.0046738600000000, -0.0011960200000000 ] - [ 0.0021959800000000, 0.0006520400000000, 0.0010162900000000 ] - [ -0.0034784000000000, 0.0031795900000000, -0.0011386900000000 ] - [ -0.0003730000000000, 0.0005962700000000, 0.0003102900000000 ] - [ -0.0013085300000000, 0.0013939300000000, -0.0002982000000000 ] - [ 0.0005031900000000, 0.0004780000000000, -0.0002583100000000 ] - [ 0.0008237900000000, 0.0010721900000000, 0.0001024800000000 ] - [ 0.0003568500000000, 0.0004093800000000, -0.0005791000000000 ] - [ 0.0007219100000000, 0.0009708300000000, -0.0000851700000000 ] - [ -0.0011776100000000, -0.0013548700000000, 0.0005211400000000 ] - [ -0.0003954200000000, 0.0034283000000000, 0.0006257300000000 ] - [ -0.0005274700000000, -0.0005762500000000, -0.0001740200000000 ] - [ -0.0004520600000000, 0.0018209600000000, 0.0001880100000000 ] - [ 0.0014229200000000, 0.0061331600000000, -0.0043268100000000 ] - [ -0.0002147200000000, -0.0006283600000000, -0.0002887000000000 ] - [ -0.0005964100000000, 0.0000457700000000, -0.0001490800000000 ] - [ -0.0002930700000000, -0.0004476000000000, -0.0002055600000000 ] - [ 0.0008575700000000, -0.0002719700000000, 0.0002741300000000 ] - [ 0.0000213600000000, -0.0002102900000000, 0.0001396100000000 ] - [ 0.0006015500000000, -0.0002390900000000, 0.0002344500000000 ] - [ 0.0003773600000000, -0.0001831800000000, 0.0002318600000000 ] - [ -0.0005104500000000, -0.0002294300000000, -0.0002557600000000 ] - [ -0.0003933700000000, -0.0001627600000000, -0.0002029200000000 ] - [ -0.0004785000000000, -0.0002217700000000, -0.0002320300000000 ] - [ -0.0003749700000000, -0.0001575000000000, -0.0001813500000000 ] - [ 0.0006989700000000, 0.0000350300000000, 0.0000873400000000 ] - [ 0.0001671800000000, -0.0004030700000000, 0.0003001000000000 ] - [ 0.0004969200000000, -0.0000902700000000, 0.0002209300000000 ] - [ 0.0003197200000000, -0.0002878400000000, 0.0002576300000000 ] - [ -0.0045673200000000, 0.0092462200000000, -0.0094482400000000 ] - [ -0.0010916000000000, -0.0022786500000000, -0.0000168900000000 ] - [ -0.0005743800000000, 0.0011739800000000, 0.0014631600000000 ] - [ -0.0008082000000000, -0.0017916400000000, 0.0001598400000000 ] - [ 0.0028183300000000, 0.0785518800000000, -0.0785089600000000 ] - [ -0.0003068900000000, -0.0054860600000000, -0.0003297600000000 ] - [ -0.0002708500000000, 0.0007959500000000, -0.0001588700000000 ] - [ -0.0000773200000000, -0.0020218200000000, 0.0006920600000000 ] - [ -0.0061688000000000, -0.0155033200000000, 0.0340809400000000 ] - [ -0.0003674900000000, -0.0031401500000000, -0.0005821300000000 ] - [ 0.0001379200000000, 0.0024704900000000, 0.0000824400000000 ] - [ -0.0011713400000000, -0.0019676400000000, 0.0031790200000000 ] - [ -0.0015584400000000, 0.0013051400000000, 0.0001871900000000 ] - [ 0.0006516400000000, -0.0012148600000000, -0.0000759400000000 ] - [ 0.0001002700000000, 0.0003970500000000, -0.0003855800000000 ] - [ 0.0004005300000000, -0.0000734400000000, -0.0001929200000000 ] - [ 0.0017939400000000, -0.0007028800000000, 0.0005854200000000 ] - [ -0.0007075000000000, -0.0006938400000000, -0.0005346900000000 ] - [ 0.0006807900000000, -0.0002317500000000, 0.0003771800000000 ] - [ 0.0001040800000000, -0.0002280000000000, 0.0002752300000000 ] - [ 0.0044150900000000, -0.0028484200000000, -0.0015585200000000 ] - [ -0.0015007800000000, -0.0009197900000000, -0.0003819400000000 ] - [ 0.0017680500000000, -0.0004151100000000, 0.0003031500000000 ] - [ 0.0004333500000000, -0.0004573400000000, -0.0007005800000000 ] - [ -0.0013245300000000, -0.0003973900000000, 0.0004335300000000 ] - [ -0.0003778900000000, -0.0004011900000000, 0.0005242700000000 ] - [ -0.0010710900000000, -0.0004020200000000, 0.0005057900000000 ] - [ -0.0001222400000000, -0.0003701400000000, 0.0006229500000000 ] - [ -0.0003859600000000, -0.0001981200000000, -0.0003595200000000 ] - [ -0.0002726300000000, -0.0001958400000000, -0.0002109500000000 ] - [ -0.0004050700000000, -0.0002133300000000, -0.0002436200000000 ] - [ -0.0002898300000000, -0.0002113800000000, -0.0000415000000000 ] - [ -0.0002461200000000, 0.0004387800000000, 0.0002541200000000 ] - [ -0.0002832800000000, 0.0001203900000000, 0.0002150000000000 ] - [ -0.0001969000000000, 0.0004593900000000, 0.0003224500000000 ] - [ -0.0002554000000000, 0.0001515800000000, 0.0002868600000000 ] - [ -0.0002549000000000, 0.0017673700000000, -0.0002811600000000 ] - [ 0.0018096600000000, -0.0014762300000000, -0.0006895100000000 ] - [ -0.0001152500000000, 0.0012678200000000, -0.0001531400000000 ] - [ 0.0003742200000000, -0.0006179700000000, -0.0000475900000000 ] - [ 0.0005500000000000, 0.0005450700000000, 0.0000985700000000 ] - [ 0.0002193600000000, -0.0011774000000000, -0.0002892600000000 ] - [ 0.0004397100000000, 0.0007427600000000, 0.0005296400000000 ] - [ 0.0002889000000000, -0.0009439500000000, 0.0002503900000000 ] - [ 0.0008650100000000, 0.0001146200000000, -0.0006157400000000 ] - [ 0.0007152100000000, -0.0010902800000000, -0.0003575600000000 ] - [ 0.0005937500000000, -0.0000306000000000, -0.0005679000000000 ] - [ 0.0006346300000000, -0.0007548400000000, -0.0004067300000000 ]- atom: 69 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ -0.0095777000000000, 0.0018594600000000, 0.0107123300000000 ] - [ 0.0006793600000000, 0.0002408700000000, -0.0000588500000000 ] - [ -0.0014126900000000, 0.0011307400000000, -0.0046537600000000 ] - [ -0.0000138200000000, -0.0002336600000000, -0.0000009600000000 ] - [ -0.0011384400000000, -0.0045160100000000, 0.0008724400000000 ] - [ -0.0027070600000000, 0.0024414200000000, -0.0000058400000000 ] - [ 0.0006148000000000, 0.0006590900000000, -0.0011757500000000 ] - [ 0.0003426500000000, -0.0004928400000000, -0.0010039100000000 ] - [ -0.0003439700000000, -0.0001924700000000, 0.0001156500000000 ] - [ -0.0002237600000000, -0.0000439900000000, 0.0001140400000000 ] - [ -0.0000140600000000, -0.0002037500000000, -0.0000684400000000 ] - [ 0.0000644900000000, -0.0000446300000000, -0.0000609100000000 ] - [ 0.0001278100000000, -0.0001300800000000, 0.0000250500000000 ] - [ 0.0000772000000000, -0.0001559000000000, 0.0000329500000000 ] - [ -0.0000035500000000, -0.0001536700000000, -0.0002682800000000 ] - [ -0.0000497000000000, -0.0000824100000000, -0.0002527400000000 ] - [ -0.0035798800000000, 0.0000974600000000, 0.0019356800000000 ] - [ 0.0001292500000000, -0.0000177600000000, 0.0005068400000000 ] - [ 0.0011903600000000, -0.0001622000000000, -0.0012903100000000 ] - [ 0.0004130700000000, -0.0000562400000000, -0.0006473000000000 ] - [ 0.0003531500000000, 0.0035689700000000, 0.0018906200000000 ] - [ 0.0001682500000000, -0.0046485100000000, 0.0048750900000000 ] - [ 0.0001002900000000, -0.0016857100000000, -0.0021492200000000 ] - [ -0.0001104100000000, 0.0013465800000000, -0.0035115800000000 ] - [ 0.0010467400000000, -0.0012247200000000, 0.0011698900000000 ] - [ 0.0016554000000000, 0.0009895200000000, 0.0010564700000000 ] - [ -0.0005435700000000, -0.0002350400000000, -0.0011349200000000 ] - [ -0.0001651100000000, -0.0000722400000000, -0.0008631100000000 ] - [ -0.0001857900000000, -0.0001572200000000, 0.0004309800000000 ] - [ -0.0001623000000000, -0.0000662100000000, 0.0002322700000000 ] - [ -0.0003153200000000, -0.0000843500000000, -0.0003080700000000 ] - [ -0.0002096700000000, -0.0000851800000000, -0.0000922400000000 ] - [ -0.0297135100000000, -0.0535220700000000, 0.3214540700000000 ] - [ 0.0006252400000000, 0.0008103900000000, 0.0059374000000000 ] - [ -0.0019276100000000, -0.0016844200000000, -0.0081548700000000 ] - [ 0.0009585600000000, 0.0014568300000000, -0.0032936300000000 ] - [ 0.0019895000000000, 0.0021101500000000, 0.0041198800000000 ] - [ 0.0022282500000000, -0.0006129000000000, 0.0051508100000000 ] - [ -0.0015782800000000, -0.0003171900000000, -0.0021365000000000 ] - [ -0.0022540400000000, 0.0019454300000000, -0.0020605200000000 ] - [ 0.0006669400000000, 0.0003343500000000, 0.0005846300000000 ] - [ 0.0005092900000000, 0.0011486100000000, 0.0006196200000000 ] - [ 0.0004000000000000, 0.0004814400000000, -0.0008609300000000 ] - [ 0.0005834800000000, 0.0007439000000000, -0.0008051400000000 ] - [ -0.0030262200000000, -0.0000987800000000, 0.0033496400000000 ] - [ -0.0026957300000000, 0.0014268800000000, 0.0024194000000000 ] - [ 0.0008167300000000, 0.0010370300000000, -0.0012996900000000 ] - [ -0.0002746200000000, 0.0007967300000000, -0.0006724000000000 ] - [ -0.0038343300000000, -0.0038040500000000, 0.0152914600000000 ] - [ -0.0002431800000000, -0.0001407500000000, -0.0006562700000000 ] - [ -0.0006451600000000, 0.0000410600000000, 0.0003894700000000 ] - [ -0.0006293400000000, -0.0001873200000000, -0.0000155800000000 ] - [ 0.0000870800000000, -0.0001585700000000, -0.0001896100000000 ] - [ 0.0001030000000000, -0.0004399500000000, -0.0001257900000000 ] - [ 0.0006188100000000, -0.0002662900000000, 0.0003923200000000 ] - [ 0.0005534800000000, -0.0000828800000000, 0.0003429400000000 ] - [ -0.0003814900000000, -0.0002639500000000, -0.0003237500000000 ] - [ -0.0004539100000000, -0.0001864100000000, -0.0002859500000000 ] - [ -0.0004514800000000, -0.0001762500000000, -0.0001626300000000 ] - [ -0.0004155300000000, -0.0001566200000000, -0.0001595100000000 ] - [ 0.0011278200000000, 0.0002417800000000, -0.0002639100000000 ] - [ 0.0009343100000000, 0.0000061100000000, -0.0000786700000000 ] - [ 0.0000907500000000, -0.0003877200000000, 0.0003627800000000 ] - [ 0.0002980900000000, -0.0002418400000000, 0.0003141300000000 ] - [ 0.0125733500000000, -0.0011029700000000, 0.0298989600000000 ] - [ -0.0010451100000000, -0.0016034500000000, -0.0010445300000000 ] - [ -0.0012025200000000, 0.0002354100000000, 0.0077848200000000 ] - [ -0.0008521400000000, -0.0002305100000000, 0.0016248300000000 ] - [ 0.0420197700000000, 0.0750796600000000, -0.3951352200000000 ] - [ -0.0020389100000000, -0.0000908400000000, -0.0054026900000000 ] - [ -0.0006006600000000, -0.0002360100000000, 0.0050642500000000 ] - [ -0.0001371100000000, -0.0010845300000000, 0.0019624900000000 ] - [ -0.0013875600000000, -0.0201156000000000, 0.0121818300000000 ] - [ -0.0008519500000000, 0.0019799900000000, -0.0026028800000000 ] - [ 0.0005052700000000, 0.0019103700000000, 0.0026063400000000 ] - [ -0.0004877000000000, -0.0000189200000000, 0.0029854500000000 ] - [ -0.0031290900000000, -0.0004838100000000, -0.0015129900000000 ] - [ -0.0006250500000000, 0.0008818800000000, -0.0012418200000000 ] - [ 0.0015594200000000, 0.0009361500000000, 0.0014656800000000 ] - [ 0.0006963700000000, -0.0003895900000000, 0.0001971300000000 ] - [ 0.0010005200000000, -0.0009297900000000, -0.0024251400000000 ] - [ 0.0007623500000000, 0.0001770500000000, -0.0024245200000000 ] - [ 0.0004157800000000, -0.0001327200000000, 0.0017152700000000 ] - [ 0.0000976600000000, -0.0000352600000000, 0.0017118600000000 ] - [ -0.0032342100000000, 0.0032199400000000, -0.0012829900000000 ] - [ -0.0016901200000000, -0.0012266000000000, -0.0010384500000000 ] - [ 0.0023793900000000, -0.0020569100000000, 0.0015161700000000 ] - [ 0.0015307200000000, 0.0006093600000000, 0.0006347000000000 ] - [ -0.0011329000000000, -0.0004709600000000, 0.0003517600000000 ] - [ -0.0010578500000000, -0.0003138900000000, 0.0004120300000000 ] - [ -0.0004900000000000, -0.0003986700000000, 0.0006950700000000 ] - [ -0.0002236700000000, -0.0003135800000000, 0.0007379900000000 ] - [ -0.0002911500000000, -0.0001974600000000, -0.0007414400000000 ] - [ -0.0002817100000000, -0.0000471300000000, -0.0007432300000000 ] - [ -0.0003552500000000, -0.0003628600000000, 0.0001921300000000 ] - [ -0.0003178600000000, -0.0001612500000000, 0.0001915900000000 ] - [ 0.0000872300000000, 0.0006041700000000, -0.0000237600000000 ] - [ -0.0002089400000000, 0.0000297500000000, 0.0000484700000000 ] - [ -0.0002693700000000, 0.0004354500000000, 0.0005224900000000 ] - [ -0.0002361000000000, 0.0002597600000000, 0.0004861600000000 ] - [ 0.0010277900000000, 0.0008240800000000, -0.0010634400000000 ] - [ 0.0019820400000000, 0.0001948500000000, -0.0013382800000000 ] - [ -0.0001863100000000, 0.0000430100000000, 0.0003327100000000 ] - [ 0.0000261100000000, 0.0001160600000000, 0.0004419900000000 ] - [ 0.0001489900000000, -0.0003032000000000, -0.0020333900000000 ] - [ 0.0005452000000000, -0.0006850400000000, -0.0017989000000000 ] - [ 0.0001685000000000, 0.0001175000000000, 0.0015259700000000 ] - [ 0.0003736400000000, -0.0001580600000000, 0.0009327000000000 ] - [ 0.0017810600000000, -0.0003451500000000, -0.0007806900000000 ] - [ 0.0015330500000000, -0.0007420500000000, -0.0005195200000000 ] - [ 0.0002603200000000, -0.0003528800000000, -0.0003621200000000 ] - [ 0.0005857700000000, -0.0005067400000000, -0.0003121300000000 ]- atom: 69 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ 0.0088591200000000, -0.0019860900000000, -0.0101843400000000 ] - [ -0.0007835000000000, -0.0004793300000000, 0.0001931700000000 ] - [ 0.0013091100000000, -0.0013766900000000, 0.0047922700000000 ] - [ -0.0000905000000000, -0.0000028000000000, 0.0001344200000000 ] - [ 0.0012390900000000, 0.0042871700000000, -0.0010343400000000 ] - [ 0.0028081200000000, -0.0026762400000000, -0.0001359500000000 ] - [ -0.0005121000000000, -0.0008888500000000, 0.0010451900000000 ] - [ -0.0002370900000000, 0.0002513500000000, 0.0008767200000000 ] - [ 0.0002408100000000, -0.0000443600000000, 0.0000161500000000 ] - [ 0.0001209000000000, -0.0001909400000000, 0.0000198100000000 ] - [ -0.0000900500000000, -0.0000320000000000, 0.0002031200000000 ] - [ -0.0001683200000000, -0.0001931500000000, 0.0001949000000000 ] - [ -0.0000256300000000, -0.0001068400000000, -0.0001600300000000 ] - [ 0.0000246800000000, -0.0000815000000000, -0.0001662900000000 ] - [ 0.0001059400000000, -0.0000819800000000, 0.0001363900000000 ] - [ 0.0001512800000000, -0.0001536900000000, 0.0001196800000000 ] - [ 0.0039207800000000, -0.0002924800000000, -0.0020554700000000 ] - [ 0.0002028800000000, -0.0001751300000000, -0.0006072700000000 ] - [ -0.0008504000000000, -0.0000304800000000, 0.0012001000000000 ] - [ -0.0000801300000000, -0.0001356900000000, 0.0005544200000000 ] - [ -0.0006827800000000, -0.0037732500000000, -0.0017401800000000 ] - [ -0.0004907300000000, 0.0044659100000000, -0.0047461500000000 ] - [ -0.0004334600000000, 0.0015115700000000, 0.0022587900000000 ] - [ -0.0002240700000000, -0.0015479400000000, 0.0036109300000000 ] - [ -0.0007240900000000, 0.0010418400000000, -0.0012708500000000 ] - [ -0.0013245300000000, -0.0011848600000000, -0.0011573200000000 ] - [ 0.0008774500000000, 0.0000441900000000, 0.0010414400000000 ] - [ 0.0004970800000000, -0.0001210000000000, 0.0007681900000000 ] - [ -0.0001490400000000, -0.0000345100000000, -0.0003354200000000 ] - [ -0.0001732900000000, -0.0001269300000000, -0.0001361300000000 ] - [ -0.0000181300000000, -0.0001083600000000, 0.0004052300000000 ] - [ -0.0001244200000000, -0.0001073400000000, 0.0001887900000000 ] - [ 0.0326779900000000, 0.0605923900000000, -0.3435323500000000 ] - [ 0.0005711500000000, 0.0005806500000000, -0.0064354900000000 ] - [ 0.0031196100000000, 0.0030715300000000, 0.0076477100000000 ] - [ 0.0002359400000000, -0.0000731100000000, 0.0028137800000000 ] - [ -0.0031880100000000, -0.0007390500000000, -0.0036258700000000 ] - [ -0.0034399200000000, 0.0020272200000000, -0.0046624500000000 ] - [ 0.0003915700000000, 0.0017224700000000, 0.0026326100000000 ] - [ 0.0010671300000000, -0.0005535700000000, 0.0025520400000000 ] - [ 0.0005226800000000, 0.0010647600000000, -0.0010770000000000 ] - [ 0.0006816800000000, 0.0002475000000000, -0.0011111600000000 ] - [ 0.0007921500000000, 0.0009178000000000, 0.0003747400000000 ] - [ 0.0006088800000000, 0.0006527700000000, 0.0003181300000000 ] - [ 0.0018491700000000, 0.0014988900000000, -0.0028712600000000 ] - [ 0.0015045200000000, -0.0000295000000000, -0.0019376800000000 ] - [ -0.0020203200000000, 0.0003554300000000, 0.0017947300000000 ] - [ -0.0009187400000000, 0.0006008900000000, 0.0011627000000000 ] - [ 0.0031961900000000, 0.0034256600000000, -0.0160035600000000 ] - [ -0.0006268000000000, -0.0002339700000000, 0.0002327500000000 ] - [ -0.0002244700000000, -0.0004159200000000, -0.0008122000000000 ] - [ -0.0002391700000000, -0.0001885000000000, -0.0004094400000000 ] - [ 0.0007824400000000, -0.0002180500000000, 0.0006135200000000 ] - [ 0.0007673000000000, 0.0000680400000000, 0.0005504800000000 ] - [ 0.0002496300000000, -0.0001100600000000, 0.0000317500000000 ] - [ 0.0003144100000000, -0.0002942800000000, 0.0000812400000000 ] - [ -0.0004867000000000, -0.0001125200000000, -0.0001003000000000 ] - [ -0.0004139200000000, -0.0001901900000000, -0.0001381600000000 ] - [ -0.0004170500000000, -0.0002000400000000, -0.0002616400000000 ] - [ -0.0004530600000000, -0.0002199800000000, -0.0002649400000000 ] - [ -0.0002678600000000, -0.0006183600000000, 0.0006904100000000 ] - [ -0.0000682500000000, -0.0003842900000000, 0.0005041600000000 ] - [ 0.0007794900000000, 0.0000131000000000, 0.0000621100000000 ] - [ 0.0005711800000000, -0.0001345200000000, 0.0001100300000000 ] - [ -0.0141247400000000, 0.0003053100000000, -0.0294484700000000 ] - [ -0.0002769700000000, 0.0008204500000000, 0.0020969500000000 ] - [ -0.0001521700000000, -0.0010266600000000, -0.0066889900000000 ] - [ -0.0004722900000000, -0.0005566100000000, -0.0005816100000000 ] - [ -0.0439073100000000, -0.0814744600000000, 0.4168518100000000 ] - [ 0.0013320900000000, -0.0003270000000000, 0.0050174200000000 ] - [ -0.0000993200000000, -0.0001763600000000, -0.0054605500000000 ] - [ -0.0005674600000000, 0.0006744300000000, -0.0023697700000000 ] - [ 0.0009349200000000, 0.0209039000000000, -0.0117083800000000 ] - [ 0.0003532400000000, -0.0013598200000000, 0.0031552200000000 ] - [ -0.0009936000000000, -0.0012852300000000, -0.0020582100000000 ] - [ 0.0000017300000000, 0.0006379800000000, -0.0024645500000000 ] - [ 0.0036474100000000, 0.0011123300000000, 0.0009475500000000 ] - [ 0.0011186000000000, -0.0002748400000000, 0.0006954300000000 ] - [ -0.0010785900000000, -0.0003293800000000, -0.0020193500000000 ] - [ -0.0002059700000000, 0.0010049000000000, -0.0007428600000000 ] - [ -0.0002899600000000, 0.0005101900000000, 0.0028280400000000 ] - [ -0.0000524800000000, -0.0005848400000000, 0.0028317000000000 ] - [ 0.0002847200000000, -0.0002797500000000, -0.0013189500000000 ] - [ 0.0006044200000000, -0.0003820500000000, -0.0013184100000000 ] - [ 0.0045592900000000, -0.0040168500000000, 0.0002131000000000 ] - [ 0.0030102000000000, 0.0004337000000000, -0.0000161200000000 ] - [ -0.0010623100000000, 0.0012764300000000, -0.0025694600000000 ] - [ -0.0002121500000000, -0.0014052800000000, -0.0016866900000000 ] - [ -0.0001868900000000, -0.0003163900000000, 0.0006982100000000 ] - [ -0.0002603500000000, -0.0004733200000000, 0.0006375900000000 ] - [ -0.0008333700000000, -0.0003905900000000, 0.0003518900000000 ] - [ -0.0010987600000000, -0.0004733400000000, 0.0003118200000000 ] - [ -0.0004111900000000, -0.0002163300000000, 0.0003462900000000 ] - [ -0.0004180700000000, -0.0003668000000000, 0.0003448100000000 ] - [ -0.0003466600000000, -0.0000504500000000, -0.0005905300000000 ] - [ -0.0003841900000000, -0.0002528300000000, -0.0005913600000000 ] - [ -0.0005776200000000, 0.0000029500000000, 0.0005722900000000 ] - [ -0.0002789200000000, 0.0005818700000000, 0.0004992300000000 ] - [ -0.0002213700000000, 0.0001749400000000, 0.0000231900000000 ] - [ -0.0002520700000000, 0.0003500900000000, 0.0000602100000000 ] - [ -0.0005401100000000, -0.0002155300000000, 0.0005194200000000 ] - [ -0.0014933400000000, 0.0004161000000000, 0.0007963800000000 ] - [ 0.0006790900000000, 0.0005716900000000, -0.0008810200000000 ] - [ 0.0004658300000000, 0.0004955500000000, -0.0009910900000000 ] - [ 0.0005548100000000, -0.0001083500000000, 0.0024399500000000 ] - [ 0.0001570900000000, 0.0002708200000000, 0.0022015100000000 ] - [ 0.0005377900000000, -0.0005322400000000, -0.0011344000000000 ] - [ 0.0003278100000000, -0.0002556600000000, -0.0005360500000000 ] - [ -0.0004606800000000, -0.0004410600000000, -0.0002664200000000 ] - [ -0.0002095900000000, -0.0000470900000000, -0.0005301000000000 ] - [ 0.0010680400000000, -0.0004355900000000, -0.0006871100000000 ] - [ 0.0007376600000000, -0.0002817300000000, -0.0007389600000000 ]- atom: 73 displacement: [ 0.0099999695338661, 0.0000000000000000, 0.0000246844434907 ] forces: - [ 0.0002297900000000, -0.0006023600000000, 0.0009069200000000 ] - [ 0.0003497800000000, -0.0000829500000000, 0.0003548400000000 ] - [ -0.0002543200000000, -0.0004738500000000, -0.0024956500000000 ] - [ 0.0003800400000000, 0.0000119600000000, -0.0003923600000000 ] - [ 0.0000312500000000, -0.0020704400000000, 0.0003855000000000 ] - [ 0.0155325800000000, -0.0055039000000000, 0.0029599500000000 ] - [ 0.0003617500000000, -0.0001240000000000, -0.0000136800000000 ] - [ 0.0008847800000000, -0.0000234900000000, 0.0000073900000000 ] - [ -0.0003870600000000, -0.0000832900000000, -0.0000220700000000 ] - [ -0.0004938300000000, -0.0001366100000000, -0.0001242900000000 ] - [ -0.0003680300000000, -0.0000875900000000, 0.0001526000000000 ] - [ -0.0006275400000000, -0.0001581500000000, 0.0005142100000000 ] - [ -0.0005454400000000, 0.0002269500000000, 0.0000178200000000 ] - [ -0.0005415500000000, -0.0003478900000000, 0.0000573200000000 ] - [ -0.0002868500000000, -0.0000840000000000, -0.0001076600000000 ] - [ -0.0002376300000000, -0.0001803800000000, -0.0001148500000000 ] - [ -0.0025072500000000, -0.0010819700000000, 0.0000439500000000 ] - [ -0.0004734900000000, 0.0005980600000000, -0.0002026400000000 ] - [ 0.0000929100000000, -0.0002649400000000, -0.0001634500000000 ] - [ 0.0001662900000000, 0.0000733500000000, -0.0000973600000000 ] - [ 0.0003833600000000, -0.0002639400000000, 0.0000190500000000 ] - [ 0.0031905300000000, 0.0003577100000000, 0.0020555500000000 ] - [ 0.0009547000000000, -0.0002367700000000, -0.0000850900000000 ] - [ 0.0029166100000000, 0.0000798500000000, -0.0009791400000000 ] - [ -0.0003957600000000, 0.0004535600000000, -0.0000679000000000 ] - [ -0.0010445800000000, -0.0005700300000000, -0.0009976400000000 ] - [ 0.0002339400000000, -0.0000613300000000, 0.0000001100000000 ] - [ -0.0001333900000000, -0.0001483000000000, -0.0000764000000000 ] - [ -0.0009153400000000, -0.0000718800000000, 0.0000477700000000 ] - [ -0.0008406700000000, -0.0001233900000000, -0.0000272700000000 ] - [ -0.0008892000000000, -0.0000261300000000, 0.0000047900000000 ] - [ -0.0008109400000000, -0.0001220500000000, 0.0000536300000000 ] - [ 0.0628746000000000, 0.0057533700000000, -0.0024262700000000 ] - [ 0.0036101300000000, 0.0018920100000000, 0.0006964700000000 ] - [ 0.0014788500000000, 0.0024556400000000, -0.0005066100000000 ] - [ 0.0013043400000000, 0.0003540800000000, 0.0003595000000000 ] - [ -0.0004806300000000, 0.0003090300000000, 0.0014504800000000 ] - [ -0.0010142700000000, 0.0021717900000000, 0.0055729300000000 ] - [ -0.0010584600000000, 0.0001321400000000, -0.0005618800000000 ] - [ -0.0026379500000000, 0.0022096400000000, -0.0017113300000000 ] - [ -0.0004943800000000, 0.0001827100000000, -0.0005349000000000 ] - [ -0.0016143200000000, -0.0002908700000000, -0.0014516000000000 ] - [ 0.0000062200000000, 0.0004999100000000, -0.0003726500000000 ] - [ -0.0002071700000000, 0.0004746300000000, -0.0004622000000000 ] - [ -0.0012929700000000, 0.0015795300000000, -0.0013130900000000 ] - [ -0.0007725500000000, 0.0004198100000000, -0.0018712000000000 ] - [ -0.0013949200000000, 0.0015459000000000, 0.0005737500000000 ] - [ -0.0007574800000000, 0.0004290600000000, 0.0005333700000000 ] - [ -0.0041523400000000, -0.0153690100000000, 0.0003341900000000 ] - [ -0.0008823900000000, -0.0000178400000000, -0.0001718400000000 ] - [ -0.0005456400000000, -0.0002789900000000, -0.0001252400000000 ] - [ -0.0006204800000000, -0.0001303600000000, -0.0002016700000000 ] - [ 0.0005562100000000, -0.0001225500000000, -0.0004719700000000 ] - [ 0.0004696400000000, -0.0001089400000000, 0.0000647400000000 ] - [ 0.0007206200000000, -0.0002538200000000, 0.0002951900000000 ] - [ 0.0004745400000000, -0.0001061000000000, 0.0002129000000000 ] - [ 0.0000829900000000, -0.0002217200000000, -0.0001562500000000 ] - [ -0.0002260900000000, -0.0002207900000000, -0.0002220500000000 ] - [ -0.0002806100000000, -0.0002152900000000, -0.0002308800000000 ] - [ -0.0003339300000000, -0.0002088700000000, -0.0002314000000000 ] - [ 0.0004326500000000, -0.0002823500000000, 0.0003301800000000 ] - [ 0.0004464800000000, -0.0002198900000000, 0.0003743400000000 ] - [ 0.0005800800000000, -0.0002025300000000, 0.0002202100000000 ] - [ 0.0005516000000000, -0.0001803600000000, 0.0001966700000000 ] - [ -0.0030715200000000, 0.0277752300000000, 0.0043577100000000 ] - [ -0.0020796700000000, -0.0029522800000000, 0.0002650900000000 ] - [ -0.0013805600000000, -0.0008162100000000, 0.0002163900000000 ] - [ -0.0014534300000000, -0.0003548800000000, 0.0003269200000000 ] - [ -0.0130764200000000, 0.0057580800000000, -0.0014606100000000 ] - [ -0.0012161500000000, -0.0000755100000000, -0.0008087800000000 ] - [ -0.0011539400000000, -0.0005935500000000, 0.0005526700000000 ] - [ -0.0011406000000000, 0.0007081500000000, -0.0004420500000000 ] - [ -0.0674607400000000, -0.0142052900000000, -0.0056635200000000 ] - [ -0.0015260900000000, 0.0001464600000000, 0.0000379200000000 ] - [ -0.0010532400000000, -0.0012137700000000, 0.0003272900000000 ] - [ -0.0004792300000000, 0.0006147700000000, -0.0001131400000000 ] - [ 0.0003239900000000, 0.0006394400000000, -0.0007660200000000 ] - [ 0.0003208900000000, -0.0008446300000000, -0.0012590300000000 ] - [ 0.0007519000000000, 0.0007114900000000, 0.0003971300000000 ] - [ 0.0007503800000000, -0.0005794300000000, 0.0001848400000000 ] - [ 0.0055072900000000, -0.0020020500000000, -0.0031449900000000 ] - [ 0.0006457600000000, 0.0002049500000000, -0.0006729700000000 ] - [ 0.0006442100000000, -0.0003566000000000, 0.0015201100000000 ] - [ 0.0002646500000000, -0.0000523100000000, 0.0006515600000000 ] - [ -0.0006817500000000, -0.0005305400000000, -0.0023139200000000 ] - [ 0.0000885200000000, -0.0002670000000000, -0.0009257900000000 ] - [ 0.0029646500000000, -0.0019075100000000, 0.0038505600000000 ] - [ 0.0006125600000000, 0.0001936000000000, 0.0002714100000000 ] - [ 0.0024469600000000, -0.0002257000000000, 0.0009395500000000 ] - [ 0.0004202500000000, -0.0000906900000000, 0.0007281400000000 ] - [ 0.0000644500000000, -0.0002613700000000, 0.0007443500000000 ] - [ -0.0002074300000000, -0.0002638200000000, 0.0007033500000000 ] - [ 0.0002994700000000, -0.0002044100000000, 0.0001414100000000 ] - [ 0.0000575600000000, -0.0001666800000000, -0.0001624900000000 ] - [ 0.0001065400000000, -0.0002550300000000, -0.0002193100000000 ] - [ -0.0000383300000000, -0.0001951200000000, -0.0001886000000000 ] - [ 0.0005026400000000, 0.0004710100000000, 0.0002995000000000 ] - [ 0.0005040200000000, 0.0006418100000000, 0.0003941600000000 ] - [ 0.0000973600000000, 0.0004052100000000, 0.0003293600000000 ] - [ 0.0000977800000000, 0.0003972800000000, 0.0003294500000000 ] - [ 0.0003750000000000, -0.0002416200000000, 0.0006054700000000 ] - [ 0.0001287100000000, 0.0007873900000000, 0.0005037900000000 ] - [ 0.0004517000000000, -0.0002863200000000, -0.0010092700000000 ] - [ 0.0002751700000000, 0.0005221300000000, -0.0005285400000000 ] - [ 0.0009284300000000, -0.0007140500000000, 0.0009843300000000 ] - [ 0.0008317200000000, 0.0013584700000000, 0.0019452400000000 ] - [ 0.0006158200000000, -0.0005698000000000, -0.0002318700000000 ] - [ 0.0005103800000000, -0.0000764500000000, -0.0000194800000000 ] - [ 0.0015373600000000, -0.0007403500000000, -0.0000049500000000 ] - [ 0.0013948200000000, -0.0004300800000000, -0.0000004700000000 ] - [ 0.0014482600000000, -0.0006636200000000, -0.0005694200000000 ] - [ 0.0012721000000000, -0.0000496000000000, -0.0009082900000000 ]- atom: 73 displacement: [ -0.0099999695338661, 0.0000000000000000, -0.0000246844434907 ] forces: - [ -0.0003557600000000, 0.0003804100000000, -0.0007600700000000 ] - [ -0.0004549800000000, -0.0001601300000000, -0.0002227400000000 ] - [ 0.0001425500000000, 0.0002484100000000, 0.0026191800000000 ] - [ -0.0004850200000000, -0.0002542000000000, 0.0005286600000000 ] - [ 0.0000680800000000, 0.0018063900000000, -0.0005228700000000 ] - [ -0.0162420800000000, 0.0058836200000000, -0.0033800300000000 ] - [ -0.0002599200000000, -0.0001158200000000, -0.0001172000000000 ] - [ -0.0007825300000000, -0.0002134000000000, -0.0001422600000000 ] - [ 0.0002845600000000, -0.0001547400000000, 0.0001546600000000 ] - [ 0.0003899200000000, -0.0000984900000000, 0.0002552100000000 ] - [ 0.0002655800000000, -0.0001486600000000, -0.0000192100000000 ] - [ 0.0005214100000000, -0.0000788200000000, -0.0003742400000000 ] - [ 0.0006487000000000, -0.0004578000000000, -0.0001515700000000 ] - [ 0.0006430000000000, 0.0001042400000000, -0.0001888500000000 ] - [ 0.0003912500000000, -0.0001532300000000, -0.0000249400000000 ] - [ 0.0003413800000000, -0.0000579200000000, -0.0000170800000000 ] - [ 0.0028326500000000, 0.0009074100000000, -0.0001377600000000 ] - [ 0.0008080900000000, -0.0008015000000000, 0.0001059700000000 ] - [ 0.0002376200000000, 0.0000757100000000, 0.0000672800000000 ] - [ 0.0001659300000000, -0.0002696500000000, 0.0000004700000000 ] - [ -0.0007089600000000, 0.0000384400000000, 0.0000873300000000 ] - [ -0.0035376700000000, -0.0005267600000000, -0.0019763600000000 ] - [ -0.0012867300000000, 0.0000404300000000, 0.0001814100000000 ] - [ -0.0032620500000000, -0.0002682000000000, 0.0010826800000000 ] - [ 0.0007349300000000, -0.0006486600000000, -0.0000277100000000 ] - [ 0.0014026100000000, 0.0003828100000000, 0.0008896900000000 ] - [ 0.0001032700000000, -0.0001318900000000, -0.0000951200000000 ] - [ 0.0004673200000000, -0.0000442200000000, -0.0000212500000000 ] - [ 0.0005814700000000, -0.0001183000000000, 0.0000481900000000 ] - [ 0.0005078400000000, -0.0000725600000000, 0.0001224500000000 ] - [ 0.0005558900000000, -0.0001652600000000, 0.0000934500000000 ] - [ 0.0004775600000000, -0.0000729500000000, 0.0000447200000000 ] - [ -0.0614054700000000, -0.0026670000000000, 0.0017327100000000 ] - [ -0.0024194300000000, -0.0005274000000000, -0.0011945800000000 ] - [ -0.0002816400000000, -0.0010467100000000, 0.0000209600000000 ] - [ -0.0001128700000000, 0.0010327400000000, -0.0008494500000000 ] - [ -0.0007227300000000, 0.0010843800000000, -0.0009615500000000 ] - [ -0.0001804200000000, -0.0007807000000000, -0.0051201000000000 ] - [ -0.0001397200000000, 0.0012634300000000, 0.0010465700000000 ] - [ 0.0014515700000000, -0.0008149500000000, 0.0022065400000000 ] - [ 0.0016884800000000, 0.0012160100000000, 0.0000474600000000 ] - [ 0.0027959300000000, 0.0016792200000000, 0.0009500200000000 ] - [ 0.0011869800000000, 0.0008980300000000, -0.0001147600000000 ] - [ 0.0014004900000000, 0.0009235400000000, -0.0000258900000000 ] - [ 0.0001060200000000, -0.0001653900000000, 0.0017995400000000 ] - [ -0.0004134100000000, 0.0009671900000000, 0.0023411400000000 ] - [ 0.0002073400000000, -0.0001379200000000, -0.0000823700000000 ] - [ -0.0004286200000000, 0.0009586300000000, -0.0000390700000000 ] - [ 0.0032765800000000, 0.0149516300000000, -0.0008046000000000 ] - [ 0.0000137800000000, -0.0003531000000000, -0.0002518100000000 ] - [ -0.0003221900000000, -0.0000979100000000, -0.0002991900000000 ] - [ -0.0002477400000000, -0.0002445900000000, -0.0002229800000000 ] - [ 0.0003109800000000, -0.0002538700000000, 0.0009019000000000 ] - [ 0.0004007100000000, -0.0002663200000000, 0.0003596600000000 ] - [ 0.0001467000000000, -0.0001218600000000, 0.0001293800000000 ] - [ 0.0003951400000000, -0.0002694600000000, 0.0002118100000000 ] - [ -0.0009472900000000, -0.0001536400000000, -0.0002671700000000 ] - [ -0.0006421700000000, -0.0001554700000000, -0.0002029900000000 ] - [ -0.0005873000000000, -0.0001605900000000, -0.0001940500000000 ] - [ -0.0005342900000000, -0.0001671900000000, -0.0001935000000000 ] - [ 0.0004333600000000, -0.0000956400000000, 0.0000958300000000 ] - [ 0.0004204000000000, -0.0001565900000000, 0.0000524100000000 ] - [ 0.0002868400000000, -0.0001745700000000, 0.0002052600000000 ] - [ 0.0003164700000000, -0.0001956200000000, 0.0002282000000000 ] - [ 0.0017978200000000, -0.0287443800000000, -0.0034228100000000 ] - [ 0.0007600800000000, 0.0021834500000000, 0.0007832800000000 ] - [ 0.0000625800000000, 0.0000260900000000, 0.0008256700000000 ] - [ 0.0001326200000000, -0.0004286300000000, 0.0007237000000000 ] - [ 0.0124231600000000, -0.0060212800000000, 0.0009754600000000 ] - [ 0.0005193900000000, -0.0003228100000000, 0.0004228700000000 ] - [ 0.0004513900000000, 0.0001761700000000, -0.0009477100000000 ] - [ 0.0004404200000000, -0.0011176600000000, 0.0000453200000000 ] - [ 0.0674661600000000, 0.0125234000000000, 0.0069674700000000 ] - [ 0.0010339800000000, 0.0004813600000000, 0.0005124100000000 ] - [ 0.0005620700000000, 0.0018131400000000, 0.0002209100000000 ] - [ -0.0000090000000000, 0.0000002000000000, 0.0006549000000000 ] - [ 0.0001767500000000, -0.0000302200000000, 0.0002187300000000 ] - [ 0.0001717600000000, 0.0014620000000000, 0.0007204700000000 ] - [ -0.0002566100000000, -0.0001023200000000, -0.0009405900000000 ] - [ -0.0002590000000000, 0.0011943200000000, -0.0007323100000000 ] - [ -0.0048639400000000, 0.0016081800000000, 0.0035666700000000 ] - [ 0.0000642100000000, -0.0006117800000000, 0.0010712500000000 ] - [ 0.0000554100000000, -0.0000575500000000, -0.0011305600000000 ] - [ 0.0004391100000000, -0.0003597800000000, -0.0002522400000000 ] - [ 0.0020106600000000, -0.0002648900000000, 0.0012747500000000 ] - [ 0.0012396200000000, -0.0005163800000000, -0.0001256600000000 ] - [ -0.0016647300000000, 0.0011247000000000, -0.0049324300000000 ] - [ 0.0007138200000000, -0.0009784200000000, -0.0013176300000000 ] - [ -0.0037405300000000, -0.0005648500000000, 0.0001102100000000 ] - [ -0.0017448100000000, -0.0006951000000000, 0.0003213500000000 ] - [ -0.0013875000000000, -0.0005275000000000, 0.0003036400000000 ] - [ -0.0011153700000000, -0.0005228900000000, 0.0003476800000000 ] - [ -0.0010002000000000, -0.0002095700000000, -0.0005316900000000 ] - [ -0.0007579900000000, -0.0002459000000000, -0.0002374000000000 ] - [ -0.0008077300000000, -0.0001594400000000, -0.0001781500000000 ] - [ -0.0006630400000000, -0.0002176900000000, -0.0002105000000000 ] - [ -0.0009919700000000, 0.0001361200000000, 0.0002472600000000 ] - [ -0.0009904300000000, -0.0000277800000000, 0.0001538000000000 ] - [ -0.0005878900000000, 0.0002053100000000, 0.0002166800000000 ] - [ -0.0005871400000000, 0.0002114400000000, 0.0002171700000000 ] - [ 0.0001150100000000, 0.0008415900000000, -0.0011437900000000 ] - [ 0.0003537700000000, -0.0001683300000000, -0.0010452000000000 ] - [ 0.0000367000000000, 0.0008892200000000, 0.0004558600000000 ] - [ 0.0002125200000000, 0.0000937000000000, -0.0000170900000000 ] - [ -0.0002319400000000, 0.0002925800000000, -0.0005866700000000 ] - [ -0.0001299300000000, -0.0017471400000000, -0.0015311000000000 ] - [ 0.0000849900000000, 0.0001520200000000, 0.0006275300000000 ] - [ 0.0001899200000000, -0.0003351500000000, 0.0004143300000000 ] - [ -0.0002177500000000, -0.0000474000000000, -0.0010443100000000 ] - [ -0.0000751400000000, -0.0003561000000000, -0.0010473000000000 ] - [ -0.0001281300000000, -0.0001255700000000, -0.0004817300000000 ] - [ 0.0000485400000000, -0.0007315200000000, -0.0001499400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023830300000000, 0.0017335000000000, 0.0026343900000000 ] - [ 0.0003516300000000, -0.0010787900000000, -0.0002302500000000 ] - [ -0.0009845300000000, 0.0021728300000000, -0.0036285600000000 ] - [ 0.0003661300000000, -0.0011445400000000, 0.0007373400000000 ] - [ -0.0009847900000000, -0.0050398700000000, -0.0000381000000000 ] - [ -0.0068939500000000, 0.0082416000000000, -0.0017981000000000 ] - [ 0.0000426900000000, -0.0001999100000000, 0.0002725500000000 ] - [ 0.0008335200000000, -0.0001876900000000, -0.0002524700000000 ] - [ 0.0000027100000000, -0.0001518700000000, 0.0001622400000000 ] - [ -0.0002900700000000, -0.0001401900000000, 0.0001085500000000 ] - [ -0.0000027900000000, -0.0001000000000000, -0.0001546200000000 ] - [ -0.0004164100000000, -0.0001695500000000, 0.0002920100000000 ] - [ 0.0000192600000000, 0.0004376100000000, -0.0002331500000000 ] - [ -0.0000040600000000, -0.0006197900000000, -0.0001046700000000 ] - [ -0.0000933700000000, 0.0001518300000000, 0.0000290000000000 ] - [ -0.0000509700000000, -0.0003355600000000, -0.0000047500000000 ] - [ -0.0035471700000000, 0.0016666800000000, 0.0004900400000000 ] - [ 0.0010817000000000, -0.0013130100000000, -0.0002543300000000 ] - [ 0.0001530700000000, 0.0005381100000000, -0.0000124900000000 ] - [ 0.0003058600000000, -0.0006535700000000, -0.0000203400000000 ] - [ 0.0005813400000000, -0.0051592200000000, 0.0020460300000000 ] - [ 0.0000009900000000, 0.0039965900000000, -0.0046963400000000 ] - [ 0.0000091900000000, -0.0017513000000000, -0.0018094700000000 ] - [ 0.0006747300000000, 0.0005562600000000, 0.0039979900000000 ] - [ 0.0018698800000000, -0.0014013800000000, 0.0001505200000000 ] - [ -0.0021547900000000, 0.0006999400000000, -0.0007272800000000 ] - [ 0.0004844900000000, -0.0001507400000000, 0.0001983400000000 ] - [ -0.0011370500000000, 0.0000075000000000, -0.0001796100000000 ] - [ -0.0004598200000000, 0.0002352600000000, 0.0002199700000000 ] - [ -0.0001711700000000, -0.0004164100000000, 0.0000548300000000 ] - [ -0.0005024100000000, 0.0002111300000000, -0.0001423000000000 ] - [ -0.0002164000000000, -0.0003649200000000, 0.0000519800000000 ] - [ 0.0112148400000000, 0.3286037500000000, -0.0369647700000000 ] - [ -0.0006998700000000, -0.0089885100000000, -0.0019325600000000 ] - [ 0.0018619000000000, 0.0062815600000000, -0.0005459200000000 ] - [ 0.0008258000000000, -0.0024020300000000, 0.0003970200000000 ] - [ -0.0015486100000000, -0.0004868800000000, 0.0011263900000000 ] - [ 0.0006665000000000, 0.0001675000000000, -0.0011299200000000 ] - [ -0.0015542200000000, -0.0001089400000000, -0.0012549000000000 ] - [ 0.0007370700000000, -0.0001195100000000, 0.0014132000000000 ] - [ 0.0007873200000000, 0.0005768400000000, 0.0002602200000000 ] - [ -0.0004823500000000, 0.0001583500000000, -0.0011331500000000 ] - [ 0.0005206300000000, 0.0005694500000000, -0.0001537900000000 ] - [ 0.0002025300000000, 0.0004225000000000, -0.0006235400000000 ] - [ 0.0002856300000000, 0.0036589900000000, 0.0012900600000000 ] - [ -0.0010255400000000, -0.0011650000000000, 0.0000698700000000 ] - [ -0.0000183100000000, 0.0034091500000000, -0.0002274000000000 ] - [ -0.0010704000000000, -0.0010985100000000, 0.0000272200000000 ] - [ -0.0007350700000000, 0.0165304900000000, -0.0025766500000000 ] - [ -0.0009141100000000, 0.0008889400000000, -0.0000121900000000 ] - [ -0.0004227400000000, -0.0005858900000000, -0.0001319700000000 ] - [ -0.0006697300000000, 0.0000393500000000, -0.0002184500000000 ] - [ 0.0001431200000000, -0.0001625800000000, 0.0004743400000000 ] - [ 0.0006589100000000, -0.0000550800000000, 0.0000624000000000 ] - [ 0.0000608200000000, -0.0001204900000000, 0.0001560000000000 ] - [ 0.0005949900000000, -0.0001208600000000, 0.0002415200000000 ] - [ -0.0001348400000000, -0.0001462400000000, -0.0001448400000000 ] - [ -0.0005354700000000, -0.0002132000000000, -0.0002719000000000 ] - [ -0.0003158400000000, -0.0001611200000000, -0.0001793000000000 ] - [ -0.0004468300000000, -0.0001958400000000, -0.0002177500000000 ] - [ 0.0002157500000000, -0.0004906700000000, 0.0003100900000000 ] - [ 0.0005977000000000, -0.0000599300000000, 0.0001660800000000 ] - [ 0.0001700300000000, -0.0004927300000000, 0.0002777500000000 ] - [ 0.0006171600000000, -0.0000521400000000, 0.0001591100000000 ] - [ 0.0157710000000000, 0.0235816100000000, 0.0043006900000000 ] - [ -0.0019599200000000, 0.0061446000000000, 0.0004558900000000 ] - [ -0.0013312200000000, -0.0018534600000000, -0.0008016300000000 ] - [ -0.0010375300000000, 0.0006420800000000, 0.0007718500000000 ] - [ 0.0037082900000000, 0.0156692300000000, -0.0205721100000000 ] - [ 0.0001935700000000, 0.0032370600000000, 0.0014895100000000 ] - [ -0.0011296900000000, -0.0023724000000000, 0.0013944300000000 ] - [ -0.0007606600000000, 0.0020533900000000, -0.0005252000000000 ] - [ -0.0125318400000000, -0.3949375200000000, 0.0593391400000000 ] - [ -0.0004152000000000, 0.0066104300000000, 0.0002430900000000 ] - [ -0.0017602900000000, -0.0040113400000000, 0.0005877900000000 ] - [ 0.0000614100000000, 0.0024025600000000, -0.0002480700000000 ] - [ 0.0014004300000000, 0.0007079000000000, -0.0009318100000000 ] - [ -0.0000895500000000, 0.0007004000000000, -0.0000369300000000 ] - [ 0.0011284500000000, 0.0006516700000000, 0.0008482500000000 ] - [ -0.0001576200000000, 0.0006450800000000, -0.0005658700000000 ] - [ -0.0027720100000000, -0.0012030700000000, 0.0009660500000000 ] - [ 0.0015153700000000, 0.0013086700000000, -0.0003672500000000 ] - [ -0.0001847000000000, -0.0002959400000000, -0.0004321200000000 ] - [ 0.0005038700000000, 0.0001701100000000, 0.0008960000000000 ] - [ -0.0002415200000000, -0.0014185800000000, -0.0002963900000000 ] - [ 0.0010130800000000, 0.0004676500000000, -0.0009636800000000 ] - [ -0.0017803200000000, -0.0016100100000000, -0.0023680400000000 ] - [ 0.0013889100000000, 0.0010933700000000, 0.0005325700000000 ] - [ 0.0013980500000000, -0.0004743600000000, 0.0007711200000000 ] - [ -0.0014424200000000, -0.0002397700000000, 0.0005512400000000 ] - [ 0.0001792600000000, -0.0004391400000000, 0.0005694900000000 ] - [ -0.0007279800000000, -0.0002625200000000, 0.0004984700000000 ] - [ -0.0001168400000000, -0.0003385600000000, 0.0001040500000000 ] - [ -0.0003753400000000, -0.0000230500000000, -0.0004761200000000 ] - [ -0.0001573400000000, -0.0003585300000000, -0.0000667500000000 ] - [ -0.0003243500000000, -0.0000541400000000, -0.0002447100000000 ] - [ 0.0000889000000000, 0.0004348500000000, 0.0002103100000000 ] - [ -0.0000783700000000, 0.0004356300000000, 0.0003864000000000 ] - [ -0.0001527000000000, 0.0004059800000000, 0.0002504400000000 ] - [ -0.0001446400000000, 0.0004050400000000, 0.0003104200000000 ] - [ 0.0007877400000000, -0.0017948000000000, -0.0003322300000000 ] - [ -0.0002314300000000, 0.0018038300000000, -0.0005219200000000 ] - [ 0.0008333700000000, -0.0015649700000000, -0.0004052900000000 ] - [ 0.0000309400000000, 0.0016452100000000, 0.0002409900000000 ] - [ -0.0005890600000000, -0.0016681800000000, -0.0003233300000000 ] - [ 0.0005354000000000, 0.0015676600000000, 0.0003091400000000 ] - [ 0.0002150600000000, -0.0011699400000000, 0.0004611500000000 ] - [ 0.0006024300000000, 0.0007143700000000, 0.0003900000000000 ] - [ 0.0004813600000000, -0.0008837000000000, -0.0007965300000000 ] - [ 0.0008381800000000, 0.0000816100000000, -0.0006549000000000 ] - [ 0.0007584400000000, -0.0011166600000000, -0.0002043900000000 ] - [ 0.0009877900000000, 0.0001594100000000, -0.0006144700000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022800200000000, -0.0019836600000000, -0.0024934200000000 ] - [ -0.0004509000000000, 0.0008456400000000, 0.0003583100000000 ] - [ 0.0008706400000000, -0.0024380800000000, 0.0037554700000000 ] - [ -0.0004683300000000, 0.0009118700000000, -0.0005964800000000 ] - [ 0.0010901900000000, 0.0048041500000000, -0.0000947900000000 ] - [ 0.0066031900000000, -0.0083008800000000, 0.0015435200000000 ] - [ 0.0000602000000000, -0.0000362000000000, -0.0004074600000000 ] - [ -0.0007321600000000, -0.0000492000000000, 0.0001216500000000 ] - [ -0.0001068800000000, -0.0000842000000000, -0.0000306000000000 ] - [ 0.0001873400000000, -0.0000952900000000, 0.0000243300000000 ] - [ -0.0001017500000000, -0.0001365300000000, 0.0002895500000000 ] - [ 0.0003138100000000, -0.0000675000000000, -0.0001588700000000 ] - [ 0.0000825600000000, -0.0006743700000000, 0.0000998200000000 ] - [ 0.0001069400000000, 0.0003847900000000, -0.0000280500000000 ] - [ 0.0001969700000000, -0.0003898700000000, -0.0001606200000000 ] - [ 0.0001540500000000, 0.0000984600000000, -0.0001289800000000 ] - [ 0.0038881000000000, -0.0018778200000000, -0.0005914100000000 ] - [ -0.0007424900000000, 0.0011286700000000, 0.0001566600000000 ] - [ 0.0001789300000000, -0.0007343900000000, -0.0000838300000000 ] - [ 0.0000261600000000, 0.0004651700000000, -0.0000765700000000 ] - [ -0.0009183900000000, 0.0049733900000000, -0.0019627100000000 ] - [ -0.0003331300000000, -0.0041467100000000, 0.0048051500000000 ] - [ -0.0003391900000000, 0.0015671300000000, 0.0019257200000000 ] - [ -0.0010072400000000, -0.0007099600000000, -0.0039046200000000 ] - [ -0.0015607100000000, 0.0012247100000000, -0.0002497100000000 ] - [ 0.0024913600000000, -0.0008816300000000, 0.0006364900000000 ] - [ -0.0001529700000000, -0.0000411300000000, -0.0002951500000000 ] - [ 0.0014701800000000, -0.0001997900000000, 0.0000823900000000 ] - [ 0.0001266400000000, -0.0004286100000000, -0.0001249100000000 ] - [ -0.0001627300000000, 0.0002252700000000, 0.0000407500000000 ] - [ 0.0001699500000000, -0.0004050800000000, 0.0002403800000000 ] - [ -0.0001173400000000, 0.0001737900000000, 0.0000451200000000 ] - [ -0.0120230300000000, -0.3496329300000000, 0.0404683900000000 ] - [ 0.0019135000000000, 0.0103617100000000, 0.0014357300000000 ] - [ -0.0006689300000000, -0.0048985700000000, 0.0000535700000000 ] - [ 0.0003711900000000, 0.0038136300000000, -0.0008984400000000 ] - [ 0.0003613700000000, 0.0018811600000000, -0.0006433600000000 ] - [ -0.0018645800000000, 0.0012499100000000, 0.0016419800000000 ] - [ 0.0003687900000000, 0.0015058300000000, 0.0017532500000000 ] - [ -0.0019505500000000, 0.0015323800000000, -0.0009378400000000 ] - [ 0.0004028700000000, 0.0008193700000000, -0.0007530300000000 ] - [ 0.0016758400000000, 0.0012408300000000, 0.0006454000000000 ] - [ 0.0006708200000000, 0.0008277300000000, -0.0003351600000000 ] - [ 0.0009895500000000, 0.0009762500000000, 0.0001356000000000 ] - [ -0.0014792000000000, -0.0022727300000000, -0.0008096400000000 ] - [ -0.0001658100000000, 0.0025701700000000, 0.0004192100000000 ] - [ -0.0011768100000000, -0.0020219700000000, 0.0007181900000000 ] - [ -0.0001190200000000, 0.0025052600000000, 0.0004605600000000 ] - [ 0.0000534800000000, -0.0172892300000000, 0.0021414500000000 ] - [ 0.0000406500000000, -0.0012546300000000, -0.0004102400000000 ] - [ -0.0004465400000000, 0.0002102700000000, -0.0002918000000000 ] - [ -0.0001980100000000, -0.0004171200000000, -0.0002057700000000 ] - [ 0.0007272800000000, -0.0002144100000000, -0.0000532000000000 ] - [ 0.0002084800000000, -0.0003214100000000, 0.0003626000000000 ] - [ 0.0008114300000000, -0.0002570800000000, 0.0002690800000000 ] - [ 0.0002726000000000, -0.0002556200000000, 0.0001823400000000 ] - [ -0.0007337100000000, -0.0002309000000000, -0.0002795500000000 ] - [ -0.0003319700000000, -0.0001633100000000, -0.0001519300000000 ] - [ -0.0005526400000000, -0.0002157700000000, -0.0002451200000000 ] - [ -0.0004214600000000, -0.0001808900000000, -0.0002065500000000 ] - [ 0.0006529500000000, 0.0001148600000000, 0.0001142000000000 ] - [ 0.0002682400000000, -0.0003189600000000, 0.0002590900000000 ] - [ 0.0006989100000000, 0.0001169300000000, 0.0001475700000000 ] - [ 0.0002489900000000, -0.0003263900000000, 0.0002658800000000 ] - [ -0.0173633600000000, -0.0247701300000000, -0.0033247000000000 ] - [ 0.0005944300000000, -0.0068924900000000, 0.0005780800000000 ] - [ 0.0000107700000000, 0.0010713000000000, 0.0018563000000000 ] - [ -0.0002857600000000, -0.0014358200000000, 0.0002765100000000 ] - [ -0.0044580200000000, -0.0162331700000000, 0.0203964600000000 ] - [ -0.0008988800000000, -0.0036388600000000, -0.0018560300000000 ] - [ 0.0004239300000000, 0.0019662800000000, -0.0017904400000000 ] - [ 0.0000645800000000, -0.0024920100000000, 0.0001373300000000 ] - [ 0.0145607300000000, 0.4186880200000000, -0.0628462600000000 ] - [ -0.0000799300000000, -0.0059975800000000, 0.0003059500000000 ] - [ 0.0012680400000000, 0.0046325100000000, -0.0000443200000000 ] - [ -0.0005550400000000, -0.0018064400000000, 0.0007964600000000 ] - [ -0.0009108300000000, -0.0000949900000000, 0.0003874100000000 ] - [ 0.0005799200000000, -0.0001022400000000, -0.0005123900000000 ] - [ -0.0006407900000000, -0.0000389700000000, -0.0013998500000000 ] - [ 0.0006537900000000, -0.0000458800000000, 0.0000205400000000 ] - [ 0.0035098700000000, 0.0007666000000000, -0.0005887000000000 ] - [ -0.0008198500000000, -0.0017256700000000, 0.0007708400000000 ] - [ 0.0008932700000000, -0.0001193700000000, 0.0008404200000000 ] - [ 0.0001971300000000, -0.0005854200000000, -0.0005023400000000 ] - [ 0.0015672000000000, 0.0006264100000000, -0.0007594600000000 ] - [ 0.0003040600000000, -0.0012565500000000, -0.0000841600000000 ] - [ 0.0031323100000000, 0.0008002900000000, 0.0013526200000000 ] - [ -0.0000733800000000, -0.0018844700000000, -0.0015914000000000 ] - [ -0.0027209100000000, -0.0003129800000000, 0.0002765500000000 ] - [ 0.0001283800000000, -0.0005473300000000, 0.0004982200000000 ] - [ -0.0015035200000000, -0.0003497300000000, 0.0004777000000000 ] - [ -0.0005918600000000, -0.0005244700000000, 0.0005533300000000 ] - [ -0.0005872100000000, -0.0000751100000000, -0.0005000900000000 ] - [ -0.0003249200000000, -0.0003914100000000, 0.0000783600000000 ] - [ -0.0005453000000000, -0.0000554700000000, -0.0003304800000000 ] - [ -0.0003778300000000, -0.0003602500000000, -0.0001533900000000 ] - [ -0.0005799700000000, 0.0001738100000000, 0.0003370000000000 ] - [ -0.0004115400000000, 0.0001739700000000, 0.0001602200000000 ] - [ -0.0003381500000000, 0.0002051800000000, 0.0002958900000000 ] - [ -0.0003441400000000, 0.0002030000000000, 0.0002363300000000 ] - [ -0.0002974400000000, 0.0024142000000000, -0.0002121800000000 ] - [ 0.0007217800000000, -0.0012022900000000, -0.0000217300000000 ] - [ -0.0003437600000000, 0.0021832500000000, -0.0001404400000000 ] - [ 0.0004608100000000, -0.0010414500000000, -0.0007903800000000 ] - [ 0.0012971800000000, 0.0012604000000000, 0.0007279400000000 ] - [ 0.0001649000000000, -0.0019972500000000, 0.0000855400000000 ] - [ 0.0004897500000000, 0.0007592600000000, -0.0000657300000000 ] - [ 0.0000984900000000, -0.0011320000000000, 0.0000076400000000 ] - [ 0.0008421600000000, 0.0001003100000000, -0.0002495700000000 ] - [ 0.0004833400000000, -0.0008731200000000, -0.0003955500000000 ] - [ 0.0005650800000000, 0.0003319500000000, -0.0008470600000000 ] - [ 0.0003328300000000, -0.0009503400000000, -0.0004365700000000 ]- atom: 73 displacement: [ -0.0000675352466053, 0.0000000000000000, 0.0099997719469229 ] forces: - [ 0.0022475400000000, -0.0002723300000000, -0.0018577800000000 ] - [ 0.0004328800000000, -0.0003059700000000, -0.0000936900000000 ] - [ -0.0014020500000000, -0.0014851800000000, -0.0019085100000000 ] - [ -0.0002264500000000, 0.0002351200000000, 0.0002201000000000 ] - [ 0.0001464300000000, -0.0012780700000000, 0.0004700800000000 ] - [ 0.0036017700000000, -0.0015809100000000, 0.0048316900000000 ] - [ 0.0002198700000000, -0.0000793600000000, -0.0005182300000000 ] - [ 0.0005073100000000, -0.0001161000000000, -0.0013190300000000 ] - [ -0.0002201600000000, -0.0001316100000000, 0.0000268300000000 ] - [ -0.0002154900000000, -0.0001097000000000, 0.0000397300000000 ] - [ -0.0000347700000000, -0.0001437000000000, 0.0000845500000000 ] - [ 0.0000413800000000, -0.0000982000000000, 0.0000402400000000 ] - [ 0.0000216500000000, -0.0001730800000000, 0.0000741500000000 ] - [ 0.0000239300000000, -0.0000793700000000, 0.0000779700000000 ] - [ -0.0000057300000000, -0.0001229700000000, -0.0002190000000000 ] - [ -0.0000067700000000, -0.0001159000000000, -0.0002310600000000 ] - [ -0.0008103200000000, 0.0000989900000000, 0.0009926300000000 ] - [ 0.0000550700000000, -0.0001536600000000, 0.0004990500000000 ] - [ 0.0002563300000000, -0.0002169900000000, -0.0006509600000000 ] - [ 0.0002376900000000, 0.0000198000000000, -0.0006040300000000 ] - [ -0.0008136100000000, 0.0029751300000000, -0.0007874300000000 ] - [ 0.0012065000000000, -0.0006869200000000, 0.0028203200000000 ] - [ 0.0000981100000000, -0.0003538100000000, -0.0002442300000000 ] - [ -0.0019048000000000, 0.0010048600000000, -0.0019130500000000 ] - [ 0.0002225800000000, -0.0002256000000000, 0.0004697200000000 ] - [ 0.0007917300000000, 0.0001300900000000, 0.0010511600000000 ] - [ -0.0000642000000000, -0.0001527200000000, -0.0005711800000000 ] - [ 0.0000044400000000, -0.0001876500000000, -0.0013574800000000 ] - [ -0.0002166700000000, -0.0000882600000000, 0.0001353900000000 ] - [ -0.0002133500000000, -0.0001126500000000, 0.0000990500000000 ] - [ -0.0002771900000000, -0.0001620800000000, -0.0000406400000000 ] - [ -0.0002458700000000, -0.0000316600000000, 0.0000007600000000 ] - [ -0.0046944300000000, -0.0436917300000000, 0.0606829100000000 ] - [ 0.0009960900000000, 0.0013192600000000, 0.0039460900000000 ] - [ 0.0002639200000000, 0.0004729400000000, -0.0028332200000000 ] - [ 0.0010002400000000, 0.0011077700000000, -0.0045169500000000 ] - [ 0.0004131800000000, 0.0010956700000000, 0.0014597900000000 ] - [ 0.0015702100000000, -0.0008610700000000, 0.0013357800000000 ] - [ -0.0009623500000000, 0.0004513900000000, -0.0004494100000000 ] - [ -0.0029946200000000, 0.0026461700000000, -0.0021715900000000 ] - [ 0.0005506100000000, 0.0005508700000000, 0.0000764100000000 ] - [ 0.0006780800000000, 0.0008271800000000, 0.0002660500000000 ] - [ 0.0004352400000000, 0.0006138000000000, -0.0005918800000000 ] - [ 0.0004065600000000, 0.0006980500000000, -0.0006629900000000 ] - [ -0.0017257400000000, 0.0009036200000000, 0.0011009400000000 ] - [ -0.0022292200000000, 0.0006284200000000, 0.0014351600000000 ] - [ -0.0000284000000000, 0.0002916600000000, -0.0004305100000000 ] - [ 0.0004216100000000, 0.0012202900000000, -0.0006844700000000 ] - [ -0.0012442600000000, 0.0036522000000000, -0.0066586300000000 ] - [ -0.0002863900000000, -0.0003144000000000, -0.0005117400000000 ] - [ -0.0006036600000000, -0.0000982500000000, 0.0000262500000000 ] - [ -0.0007169900000000, -0.0001297600000000, 0.0000744000000000 ] - [ 0.0001178900000000, -0.0001415400000000, 0.0001041200000000 ] - [ 0.0003233400000000, -0.0002673600000000, 0.0000899400000000 ] - [ 0.0009268300000000, -0.0003092900000000, 0.0003982000000000 ] - [ 0.0004822700000000, -0.0001352300000000, 0.0002475500000000 ] - [ -0.0004581300000000, -0.0001950400000000, -0.0002470400000000 ] - [ -0.0004200300000000, -0.0001884600000000, -0.0002379600000000 ] - [ -0.0004134000000000, -0.0001923500000000, -0.0001916400000000 ] - [ -0.0004153800000000, -0.0001795300000000, -0.0001894800000000 ] - [ 0.0006348100000000, -0.0000800400000000, 0.0000686300000000 ] - [ 0.0008186100000000, -0.0000597400000000, 0.0000054600000000 ] - [ 0.0003300800000000, -0.0002309700000000, 0.0002806800000000 ] - [ 0.0001432800000000, -0.0003144300000000, 0.0003777300000000 ] - [ 0.0073886200000000, 0.0164269700000000, -0.0066017900000000 ] - [ -0.0008968900000000, -0.0020138700000000, -0.0011410900000000 ] - [ -0.0003498200000000, 0.0000683900000000, 0.0021802100000000 ] - [ -0.0008147600000000, 0.0002167500000000, 0.0020862200000000 ] - [ -0.0013191700000000, -0.0345707800000000, 0.0118498100000000 ] - [ -0.0008526000000000, 0.0006367000000000, -0.0030822200000000 ] - [ -0.0005010000000000, -0.0000215900000000, 0.0021311100000000 ] - [ 0.0005055400000000, -0.0030839500000000, 0.0025333600000000 ] - [ -0.0059693700000000, 0.0609728300000000, -0.0689296400000000 ] - [ -0.0004736400000000, 0.0002856300000000, -0.0010899200000000 ] - [ -0.0002069200000000, 0.0006133700000000, 0.0052845600000000 ] - [ -0.0006311900000000, -0.0002096800000000, 0.0019194700000000 ] - [ -0.0007441200000000, 0.0000667200000000, -0.0004997900000000 ] - [ -0.0002480200000000, 0.0009695900000000, -0.0004969100000000 ] - [ 0.0007017400000000, 0.0005957500000000, 0.0001216300000000 ] - [ 0.0009088900000000, -0.0008097600000000, 0.0001188000000000 ] - [ -0.0010874200000000, 0.0002624000000000, -0.0010305000000000 ] - [ 0.0004422000000000, -0.0000063200000000, -0.0007684800000000 ] - [ 0.0007460900000000, -0.0003243500000000, 0.0019331500000000 ] - [ 0.0003246200000000, -0.0001274900000000, 0.0006701000000000 ] - [ -0.0016350200000000, 0.0004276200000000, -0.0002129200000000 ] - [ -0.0002052500000000, -0.0005420700000000, -0.0005822400000000 ] - [ 0.0050132400000000, -0.0021651600000000, 0.0030652300000000 ] - [ 0.0009120400000000, -0.0002412400000000, -0.0002497500000000 ] - [ -0.0009882400000000, -0.0004026800000000, 0.0003868700000000 ] - [ -0.0006721700000000, -0.0003765000000000, 0.0004157900000000 ] - [ -0.0004324800000000, -0.0003569700000000, 0.0006634000000000 ] - [ -0.0004322900000000, -0.0003426100000000, 0.0006990100000000 ] - [ -0.0003109900000000, -0.0001886500000000, -0.0004991000000000 ] - [ -0.0002771100000000, -0.0001484900000000, -0.0004266100000000 ] - [ -0.0003034900000000, -0.0002560700000000, 0.0000531600000000 ] - [ -0.0003170700000000, -0.0002190900000000, 0.0000138600000000 ] - [ -0.0001274400000000, 0.0004164600000000, 0.0001153900000000 ] - [ -0.0002214900000000, 0.0002388100000000, 0.0001149700000000 ] - [ -0.0001907200000000, 0.0003423700000000, 0.0004292000000000 ] - [ -0.0001895000000000, 0.0002816800000000, 0.0004298800000000 ] - [ 0.0011239900000000, 0.0003605900000000, -0.0007636900000000 ] - [ 0.0010217300000000, 0.0005563900000000, -0.0006664400000000 ] - [ -0.0004863500000000, 0.0004345400000000, 0.0002789100000000 ] - [ -0.0000117100000000, -0.0002064500000000, 0.0000298700000000 ] - [ 0.0004849300000000, -0.0002138100000000, -0.0006019200000000 ] - [ 0.0006189800000000, -0.0006261300000000, -0.0008846700000000 ] - [ 0.0003044000000000, -0.0000904900000000, 0.0008112100000000 ] - [ 0.0002474400000000, 0.0000174600000000, 0.0009178300000000 ] - [ 0.0012025000000000, -0.0005270500000000, -0.0004335600000000 ] - [ 0.0013718200000000, -0.0005285500000000, -0.0004339400000000 ] - [ 0.0004947300000000, -0.0002105100000000, -0.0005785700000000 ] - [ 0.0003051500000000, -0.0004703100000000, -0.0004949800000000 ]- atom: 73 displacement: [ 0.0000675352466053, 0.0000000000000000, -0.0099997719469229 ] forces: - [ -0.0023573900000000, 0.0000354000000000, 0.0020057500000000 ] - [ -0.0005311200000000, 0.0000655500000000, 0.0002311500000000 ] - [ 0.0013071600000000, 0.0012735000000000, 0.0020161700000000 ] - [ 0.0001273400000000, -0.0004784000000000, -0.0000921700000000 ] - [ -0.0000526500000000, 0.0010021400000000, -0.0005992500000000 ] - [ -0.0035151700000000, 0.0013846400000000, -0.0049355000000000 ] - [ -0.0001136800000000, -0.0001586000000000, 0.0003881200000000 ] - [ -0.0003925000000000, -0.0001198300000000, 0.0011870200000000 ] - [ 0.0001154300000000, -0.0001067100000000, 0.0001057400000000 ] - [ 0.0001080000000000, -0.0001257000000000, 0.0000957600000000 ] - [ -0.0000694800000000, -0.0000916300000000, 0.0000462400000000 ] - [ -0.0001482100000000, -0.0001394400000000, 0.0000908100000000 ] - [ 0.0000811800000000, -0.0000613200000000, -0.0002106000000000 ] - [ 0.0000779700000000, -0.0001615600000000, -0.0002120600000000 ] - [ 0.0001072400000000, -0.0001131200000000, 0.0000882600000000 ] - [ 0.0001061200000000, -0.0001228900000000, 0.0000990600000000 ] - [ 0.0011105400000000, -0.0002908300000000, -0.0010869000000000 ] - [ 0.0002763200000000, -0.0000395300000000, -0.0005989300000000 ] - [ 0.0000788600000000, 0.0000281900000000, 0.0005539200000000 ] - [ 0.0000992900000000, -0.0002156600000000, 0.0005082200000000 ] - [ 0.0004786700000000, -0.0031715800000000, 0.0008947300000000 ] - [ -0.0014467500000000, 0.0005975600000000, -0.0024455900000000 ] - [ -0.0004282100000000, 0.0001489700000000, 0.0003199900000000 ] - [ 0.0016259000000000, -0.0011871800000000, 0.0019253600000000 ] - [ 0.0001218500000000, 0.0000240700000000, -0.0005637900000000 ] - [ -0.0004637000000000, -0.0003168800000000, -0.0011516900000000 ] - [ 0.0003956100000000, -0.0000414500000000, 0.0004741400000000 ] - [ 0.0003047000000000, -0.0000010100000000, 0.0012581800000000 ] - [ -0.0001199500000000, -0.0001033300000000, -0.0000360900000000 ] - [ -0.0001223800000000, -0.0000817500000000, -0.0000008400000000 ] - [ -0.0000589500000000, -0.0000288900000000, 0.0001344100000000 ] - [ -0.0000892500000000, -0.0001632000000000, 0.0000939000000000 ] - [ 0.0059778500000000, 0.0461063400000000, -0.0618455700000000 ] - [ 0.0002077500000000, 0.0000603500000000, -0.0044318400000000 ] - [ 0.0009403700000000, 0.0009605700000000, 0.0023432200000000 ] - [ 0.0002062100000000, 0.0002616200000000, 0.0040376500000000 ] - [ -0.0016022200000000, 0.0002960000000000, -0.0009562400000000 ] - [ -0.0027557800000000, 0.0022637400000000, -0.0008081900000000 ] - [ -0.0002381200000000, 0.0009400300000000, 0.0009221600000000 ] - [ 0.0018019300000000, -0.0012544000000000, 0.0026585000000000 ] - [ 0.0006407400000000, 0.0008452600000000, -0.0005614100000000 ] - [ 0.0005073200000000, 0.0005714800000000, -0.0007551100000000 ] - [ 0.0007544400000000, 0.0007812400000000, 0.0001015500000000 ] - [ 0.0007795200000000, 0.0006953700000000, 0.0001675300000000 ] - [ 0.0005361100000000, 0.0005158700000000, -0.0005974400000000 ] - [ 0.0010235300000000, 0.0007580800000000, -0.0009347300000000 ] - [ -0.0011639900000000, 0.0011255200000000, 0.0009105700000000 ] - [ -0.0016262700000000, 0.0001635900000000, 0.0011653300000000 ] - [ 0.0003908100000000, -0.0038993200000000, 0.0062328900000000 ] - [ -0.0005853200000000, -0.0000570500000000, 0.0000870700000000 ] - [ -0.0002650000000000, -0.0002809000000000, -0.0004511000000000 ] - [ -0.0001562200000000, -0.0002438500000000, -0.0004995400000000 ] - [ 0.0007492100000000, -0.0002339200000000, 0.0003164700000000 ] - [ 0.0005454300000000, -0.0001077300000000, 0.0003326200000000 ] - [ -0.0000639300000000, -0.0000660400000000, 0.0000256900000000 ] - [ 0.0003869600000000, -0.0002403300000000, 0.0001773300000000 ] - [ -0.0004080000000000, -0.0001816900000000, -0.0001789200000000 ] - [ -0.0004482500000000, -0.0001877800000000, -0.0001879300000000 ] - [ -0.0004532300000000, -0.0001832600000000, -0.0002327600000000 ] - [ -0.0004526400000000, -0.0001964700000000, -0.0002355600000000 ] - [ 0.0002322200000000, -0.0002976000000000, 0.0003556200000000 ] - [ 0.0000524800000000, -0.0003157000000000, 0.0004174800000000 ] - [ 0.0005365400000000, -0.0001468200000000, 0.0001444100000000 ] - [ 0.0007270000000000, -0.0000609800000000, 0.0000458800000000 ] - [ -0.0087013400000000, -0.0171056500000000, 0.0077342600000000 ] - [ -0.0004354000000000, 0.0012307100000000, 0.0021931000000000 ] - [ -0.0009818900000000, -0.0008653900000000, -0.0011392100000000 ] - [ -0.0005221400000000, -0.0009971100000000, -0.0010404700000000 ] - [ 0.0005735000000000, 0.0336695700000000, -0.0120466400000000 ] - [ 0.0001460900000000, -0.0010465000000000, 0.0026739400000000 ] - [ -0.0002053200000000, -0.0004086600000000, -0.0025210300000000 ] - [ -0.0012237700000000, 0.0027047300000000, -0.0029319000000000 ] - [ 0.0054064200000000, -0.0612941700000000, 0.0697386600000000 ] - [ -0.0000237600000000, 0.0003466800000000, 0.0016303500000000 ] - [ -0.0002997800000000, -0.0000386200000000, -0.0047415900000000 ] - [ 0.0001411600000000, 0.0008394800000000, -0.0013737200000000 ] - [ 0.0012359200000000, 0.0005475400000000, -0.0000540000000000 ] - [ 0.0007370900000000, -0.0003652100000000, -0.0000579600000000 ] - [ -0.0002058600000000, 0.0000154500000000, -0.0006578000000000 ] - [ -0.0004204100000000, 0.0014263600000000, -0.0006637900000000 ] - [ 0.0018093100000000, -0.0006893200000000, 0.0014039600000000 ] - [ 0.0002649200000000, -0.0003996600000000, 0.0011560200000000 ] - [ -0.0000504100000000, -0.0000896100000000, -0.0015399800000000 ] - [ 0.0003750900000000, -0.0002832500000000, -0.0002640700000000 ] - [ 0.0029421500000000, -0.0012184400000000, -0.0008479600000000 ] - [ 0.0015209800000000, -0.0002435300000000, -0.0004750000000000 ] - [ -0.0037492500000000, 0.0013886100000000, -0.0041440000000000 ] - [ 0.0004154400000000, -0.0005360300000000, -0.0007880400000000 ] - [ -0.0003280900000000, -0.0003851200000000, 0.0006638300000000 ] - [ -0.0006534300000000, -0.0004089100000000, 0.0006350700000000 ] - [ -0.0008773400000000, -0.0004311300000000, 0.0003848300000000 ] - [ -0.0008858100000000, -0.0004422300000000, 0.0003520700000000 ] - [ -0.0003884900000000, -0.0002255700000000, 0.0001010000000000 ] - [ -0.0004215000000000, -0.0002632000000000, 0.0000230900000000 ] - [ -0.0003954900000000, -0.0001590000000000, -0.0004472900000000 ] - [ -0.0003826200000000, -0.0001934200000000, -0.0004121200000000 ] - [ -0.0003589900000000, 0.0001930800000000, 0.0004306900000000 ] - [ -0.0002652500000000, 0.0003704100000000, 0.0004315600000000 ] - [ -0.0002981300000000, 0.0002699300000000, 0.0001168800000000 ] - [ -0.0002971700000000, 0.0003291500000000, 0.0001174600000000 ] - [ -0.0006255300000000, 0.0002337400000000, 0.0002092800000000 ] - [ -0.0005300100000000, 0.0000633400000000, 0.0001131900000000 ] - [ 0.0009846400000000, 0.0001621900000000, -0.0008168600000000 ] - [ 0.0005022400000000, 0.0008286000000000, -0.0005701800000000 ] - [ 0.0002101200000000, -0.0002082900000000, 0.0009896700000000 ] - [ 0.0000834000000000, 0.0002175100000000, 0.0012696400000000 ] - [ 0.0003983300000000, -0.0003298100000000, -0.0004081900000000 ] - [ 0.0004576900000000, -0.0004225500000000, -0.0005166100000000 ] - [ 0.0001202400000000, -0.0002613500000000, -0.0006196200000000 ] - [ -0.0000437200000000, -0.0002573300000000, -0.0006207800000000 ] - [ 0.0008317300000000, -0.0005825700000000, -0.0004663700000000 ] - [ 0.0010242700000000, -0.0003161800000000, -0.0005525000000000 ]