# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f6044c3-514a-45d4-a6f5-76e88d686238/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 Ba5P3BrO12 / P6_3/m (176) / materials id 561125](https://mdr.nims.go.jp/datasets/ac545071-62a6-465b-9bac-1b48056a5b50) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.344601819999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.172300910000000, 8.958687970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.659202150000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501449160000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.014453430000000, 0.265832640000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.265832640000000, 0.251379210000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.734167360000000, 0.748620790000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.001449160000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.985546570000000, 0.734167360000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.748620790000000, 0.014453430000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.251379210000000, 0.985546570000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.498550840000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.998550840000000 ] mass: 137.327000 - symbol: P # 11 coordinates: [ 0.630667880000000, 0.039003260000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.369332120000000, 0.960996740000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.591664620000000, 0.630667880000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.039003260000000, 0.408335380000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.960996740000000, 0.591664620000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.408335380000000, 0.369332120000000, 0.250000000000000 ] mass: 30.973762 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: O # 19 coordinates: [ 0.358833770000000, 0.268553040000000, 0.085008090000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.656387530000000, 0.523352290000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.343612470000000, 0.476647710000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.582564400000000, 0.461132170000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.731446960000000, 0.090280730000000, 0.414991910000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.358833770000000, 0.268553040000000, 0.414991910000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.538867830000000, 0.121432220000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.268553040000000, 0.909719270000000, 0.914991910000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.523352290000000, 0.866964750000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.090280730000000, 0.358833770000000, 0.585008090000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.268553040000000, 0.909719270000000, 0.585008090000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.133035250000000, 0.656387530000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.909719270000000, 0.641166230000000, 0.414991910000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.878567780000000, 0.417435600000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.121432220000000, 0.582564400000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.641166230000000, 0.731446960000000, 0.914991910000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.417435600000000, 0.538867830000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.090280730000000, 0.358833770000000, 0.914991910000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.461132170000000, 0.878567780000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.641166230000000, 0.731446960000000, 0.585008090000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.866964750000000, 0.343612470000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.731446960000000, 0.090280730000000, 0.085008090000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.476647710000000, 0.133035250000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.909719270000000, 0.641166230000000, 0.085008090000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.096668776372487, 0.055811744049391, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111623488098782, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130561901933872 ] # c*unit_cell: lattice: - [ 10.344601819999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.172300910000000, 8.958687970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.659202150000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.501449160000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.014453430000000, 0.265832640000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.265832640000000, 0.251379210000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.734167360000000, 0.748620790000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.001449160000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.985546570000000, 0.734167360000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.748620790000000, 0.014453430000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.251379210000000, 0.985546570000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.498550840000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.998550840000000 ] mass: 137.327000 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.630667880000000, 0.039003260000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.369332120000000, 0.960996740000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.591664620000000, 0.630667880000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.039003260000000, 0.408335380000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.960996740000000, 0.591664620000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.408335380000000, 0.369332120000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.358833770000000, 0.268553040000000, 0.085008090000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.656387530000000, 0.523352290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.343612470000000, 0.476647710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.582564400000000, 0.461132170000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.731446960000000, 0.090280730000000, 0.414991910000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.358833770000000, 0.268553040000000, 0.414991910000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.538867830000000, 0.121432220000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.268553040000000, 0.909719270000000, 0.914991910000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.523352290000000, 0.866964750000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.090280730000000, 0.358833770000000, 0.585008090000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.268553040000000, 0.909719270000000, 0.585008090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.133035250000000, 0.656387530000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.909719270000000, 0.641166230000000, 0.414991910000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.878567780000000, 0.417435600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.121432220000000, 0.582564400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.641166230000000, 0.731446960000000, 0.914991910000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.417435600000000, 0.538867830000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.090280730000000, 0.358833770000000, 0.914991910000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.461132170000000, 0.878567780000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.641166230000000, 0.731446960000000, 0.585008090000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.866964750000000, 0.343612470000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.731446960000000, 0.090280730000000, 0.085008090000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.476647710000000, 0.133035250000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.909719270000000, 0.641166230000000, 0.085008090000000 ] mass: 15.999400 reduced_to: 42supercell: lattice: - [ 10.344601819999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.172300910000000, 8.958687970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.318404299999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250724580000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750724580000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.014453430000000, 0.265832640000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.014453430000000, 0.265832640000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.265832640000000, 0.251379210000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.265832640000000, 0.251379210000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.734167360000000, 0.748620790000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.734167360000000, 0.748620790000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000724580000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500724580000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.985546570000000, 0.734167360000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.985546570000000, 0.734167360000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.748620790000000, 0.014453430000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.748620790000000, 0.014453430000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.251379210000000, 0.985546570000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.251379210000000, 0.985546570000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249275420000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749275420000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499275420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999275420000000 ] mass: 137.327000 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.630667880000000, 0.039003260000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.630667880000000, 0.039003260000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.369332120000000, 0.960996740000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.369332120000000, 0.960996740000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.591664620000000, 0.630667880000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.591664620000000, 0.630667880000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.039003260000000, 0.408335380000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.039003260000000, 0.408335380000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 29 coordinates: [ 0.960996740000000, 0.591664620000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.960996740000000, 0.591664620000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.408335380000000, 0.369332120000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.408335380000000, 0.369332120000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.358833770000000, 0.268553040000000, 0.042504045000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.358833770000000, 0.268553040000000, 0.542504045000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.656387530000000, 0.523352290000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.656387530000000, 0.523352290000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.343612470000000, 0.476647710000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.343612470000000, 0.476647710000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.582564400000000, 0.461132170000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.582564400000000, 0.461132170000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.731446960000000, 0.090280730000000, 0.207495955000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.731446960000000, 0.090280730000000, 0.707495955000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.358833770000000, 0.268553040000000, 0.207495955000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.358833770000000, 0.268553040000000, 0.707495955000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.538867830000000, 0.121432220000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.538867830000000, 0.121432220000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.268553040000000, 0.909719270000000, 0.457495955000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.268553040000000, 0.909719270000000, 0.957495955000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.523352290000000, 0.866964750000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.523352290000000, 0.866964750000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.090280730000000, 0.358833770000000, 0.292504045000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.090280730000000, 0.358833770000000, 0.792504045000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.268553040000000, 0.909719270000000, 0.292504045000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.268553040000000, 0.909719270000000, 0.792504045000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.133035250000000, 0.656387530000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.133035250000000, 0.656387530000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.909719270000000, 0.641166230000000, 0.207495955000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.909719270000000, 0.641166230000000, 0.707495955000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.878567780000000, 0.417435600000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.878567780000000, 0.417435600000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.121432220000000, 0.582564400000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.121432220000000, 0.582564400000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.641166230000000, 0.731446960000000, 0.457495955000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.641166230000000, 0.731446960000000, 0.957495955000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.417435600000000, 0.538867830000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.417435600000000, 0.538867830000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.090280730000000, 0.358833770000000, 0.457495955000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.090280730000000, 0.358833770000000, 0.957495955000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.461132170000000, 0.878567780000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.461132170000000, 0.878567780000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.641166230000000, 0.731446960000000, 0.292504045000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.641166230000000, 0.731446960000000, 0.792504045000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.866964750000000, 0.343612470000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.866964750000000, 0.343612470000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.731446960000000, 0.090280730000000, 0.042504045000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.731446960000000, 0.090280730000000, 0.542504045000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.476647710000000, 0.133035250000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.476647710000000, 0.133035250000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.909719270000000, 0.641166230000000, 0.042504045000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.909719270000000, 0.641166230000000, 0.542504045000000 ] mass: 15.999400 reduced_to: 83displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0535085300000000, -0.0000720100000000, -0.0000702200000000 ] - [ -0.0003572800000000, -0.0000000800000000, -0.0002243500000000 ] - [ 0.0090721200000000, -0.0045591600000000, -0.0038458800000000 ] - [ 0.0002990900000000, -0.0032358400000000, 0.0008627100000000 ] - [ 0.0058550300000000, -0.0003152500000000, -0.0058008100000000 ] - [ -0.0019533400000000, -0.0013448200000000, 0.0012532600000000 ] - [ 0.0009357700000000, -0.0035886600000000, 0.0011299300000000 ] - [ 0.0024390000000000, 0.0012657300000000, -0.0004350700000000 ] - [ 0.0013503500000000, -0.0007667500000000, -0.0002247900000000 ] - [ 0.0013512300000000, 0.0007761700000000, -0.0002211200000000 ] - [ -0.0015904300000000, 0.0065567100000000, 0.0021832900000000 ] - [ -0.0000266200000000, 0.0033594100000000, -0.0007035700000000 ] - [ 0.0039758800000000, -0.0079788500000000, 0.0036574000000000 ] - [ 0.0027146600000000, -0.0019588200000000, -0.0005517500000000 ] - [ -0.0019466200000000, 0.0075839200000000, 0.0026816700000000 ] - [ -0.0025100900000000, 0.0017981200000000, -0.0004270100000000 ] - [ 0.0030905500000000, 0.0000137100000000, 0.0002217400000000 ] - [ 0.0002149800000000, 0.0000004500000000, 0.0002239800000000 ] - [ -0.0054272000000000, -0.0000010700000000, 0.0001938700000000 ] - [ -0.0064030800000000, -0.0000067200000000, 0.0002499600000000 ] - [ -0.0074124500000000, -0.0071763700000000, -0.0103158900000000 ] - [ 0.0002499800000000, -0.0007822200000000, 0.0004244100000000 ] - [ -0.0009356200000000, 0.0079881400000000, -0.0014438800000000 ] - [ -0.0012365300000000, 0.0006924300000000, 0.0001234900000000 ] - [ 0.0064521600000000, -0.0063070500000000, -0.0035403600000000 ] - [ 0.0006921800000000, 0.0004575100000000, 0.0006221400000000 ] - [ 0.0153652000000000, 0.0038450900000000, 0.0050623300000000 ] - [ 0.0001834600000000, -0.0011156600000000, -0.0007473300000000 ] - [ 0.0022999900000000, 0.0166645900000000, -0.0077845200000000 ] - [ -0.0000313700000000, 0.0014651600000000, 0.0003310400000000 ] - [ 0.0152662700000000, -0.0055242500000000, 0.0179731900000000 ] - [ -0.0007194500000000, -0.0013149200000000, -0.0007547200000000 ] - [ -0.0003054500000000, 0.0000702500000000, 0.0000012100000000 ] - [ -0.0003968600000000, -0.0002142300000000, -0.0000021500000000 ] - [ -0.0008971400000000, -0.0002895300000000, 0.0000008500000000 ] - [ -0.0000863800000000, -0.0000346400000000, 0.0000000300000000 ] - [ 0.0000496600000000, -0.0014172800000000, -0.0057048000000000 ] - [ 0.0011679600000000, 0.0008828600000000, 0.0014578800000000 ] - [ 0.0030445900000000, -0.0001774500000000, -0.0011975500000000 ] - [ -0.0001248700000000, 0.0001438300000000, -0.0001801900000000 ] - [ -0.0054891500000000, 0.0036657100000000, -0.0020233100000000 ] - [ 0.0000919100000000, 0.0000967600000000, 0.0000987300000000 ] - [ 0.0059360800000000, -0.0000243100000000, 0.0012926000000000 ] - [ 0.0001887600000000, 0.0000290700000000, 0.0001573200000000 ] - [ 0.0017157300000000, 0.0048123400000000, 0.0032134900000000 ] - [ -0.0010324200000000, 0.0007225500000000, -0.0004852100000000 ] - [ -0.0032313300000000, -0.0000436900000000, -0.0040563400000000 ] - [ 0.0012083300000000, 0.0007387000000000, -0.0001677700000000 ] - [ 0.0071412900000000, 0.0010452400000000, 0.0027188600000000 ] - [ 0.0004405500000000, -0.0000647900000000, 0.0000340300000000 ] - [ 0.0004470000000000, -0.0023620600000000, 0.0006402600000000 ] - [ 0.0012875100000000, -0.0009655200000000, -0.0006421900000000 ] - [ 0.0017154900000000, 0.0030808600000000, 0.0013944000000000 ] - [ -0.0000105300000000, 0.0006954700000000, -0.0000546200000000 ] - [ -0.0058905900000000, 0.0010152400000000, 0.0003927100000000 ] - [ -0.0002481700000000, 0.0014210700000000, 0.0005143400000000 ] - [ 0.0006527000000000, -0.0032973900000000, 0.0003769100000000 ] - [ 0.0011759700000000, -0.0007734900000000, 0.0003374000000000 ] - [ -0.0033626000000000, -0.0039053500000000, 0.0006443300000000 ] - [ -0.0004158600000000, -0.0005643200000000, -0.0000450300000000 ] - [ 0.0035885700000000, -0.0057812100000000, -0.0002746600000000 ] - [ 0.0001292800000000, -0.0014317900000000, -0.0003885800000000 ] - [ 0.0077105300000000, -0.0001442700000000, -0.0042675700000000 ] - [ 0.0002791400000000, -0.0000064000000000, -0.0001877600000000 ] - [ -0.0028705100000000, -0.0038961300000000, -0.0008238500000000 ] - [ -0.0001631000000000, -0.0001989600000000, 0.0002147800000000 ] - [ -0.0019900100000000, 0.0014671700000000, 0.0011825500000000 ] - [ -0.0012382200000000, -0.0002745700000000, -0.0007883000000000 ] - [ -0.0023505900000000, 0.0013284000000000, 0.0009930800000000 ] - [ -0.0000600600000000, 0.0002736400000000, -0.0002340900000000 ] - [ -0.0041102300000000, 0.0015516800000000, -0.0028653200000000 ] - [ -0.0006257800000000, 0.0012949200000000, 0.0003931100000000 ] - [ 0.0017455900000000, -0.0015867200000000, -0.0001833500000000 ] - [ 0.0001211100000000, 0.0000967300000000, 0.0000208600000000 ] - [ -0.0024062300000000, 0.0024221300000000, 0.0002483300000000 ] - [ -0.0011629600000000, -0.0005410600000000, 0.0001900800000000 ] - [ 0.0037513900000000, -0.0004178100000000, 0.0019721900000000 ] - [ 0.0005013200000000, 0.0004131500000000, 0.0002328200000000 ] - [ 0.0001500000000000, 0.0013100600000000, 0.0030130300000000 ] - [ -0.0007105800000000, 0.0010266900000000, -0.0004943600000000 ] - [ 0.0038985000000000, -0.0013034600000000, -0.0005400200000000 ] - [ 0.0003743800000000, -0.0005534200000000, -0.0000539700000000 ] - [ 0.0025067300000000, -0.0042366500000000, 0.0037475200000000 ] - [ 0.0004102500000000, -0.0015166400000000, 0.0000741700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0534792900000000, -0.0000729900000000, -0.0000669200000000 ] - [ 0.0003565500000000, -0.0000001400000000, -0.0002246800000000 ] - [ -0.0091136800000000, -0.0015017700000000, 0.0037907100000000 ] - [ -0.0003873100000000, -0.0028050300000000, -0.0008574000000000 ] - [ -0.0111671800000000, -0.0026507700000000, 0.0058698100000000 ] - [ -0.0033191900000000, -0.0016001200000000, -0.0012587700000000 ] - [ 0.0043447100000000, 0.0065334400000000, -0.0011282600000000 ] - [ 0.0028338600000000, 0.0016763500000000, 0.0004334900000000 ] - [ -0.0013495000000000, 0.0007750400000000, -0.0002251900000000 ] - [ -0.0013485700000000, -0.0007656300000000, -0.0002216800000000 ] - [ 0.0016557600000000, -0.0005233200000000, -0.0021892900000000 ] - [ 0.0001127600000000, 0.0026796600000000, 0.0007031000000000 ] - [ 0.0011981600000000, 0.0048527400000000, -0.0036402000000000 ] - [ 0.0024703000000000, -0.0011357700000000, 0.0005537000000000 ] - [ -0.0032177000000000, -0.0045145500000000, -0.0026962500000000 ] - [ -0.0026744100000000, 0.0012957800000000, 0.0004242100000000 ] - [ -0.0030880900000000, 0.0000136900000000, 0.0002222200000000 ] - [ -0.0002145000000000, 0.0000005100000000, 0.0002242200000000 ] - [ 0.0054144300000000, -0.0000012400000000, 0.0001941800000000 ] - [ 0.0064032800000000, -0.0000067300000000, 0.0002502900000000 ] - [ 0.0093044800000000, 0.0062242900000000, 0.0103071200000000 ] - [ 0.0017568700000000, -0.0001962700000000, -0.0004249400000000 ] - [ -0.0010644000000000, -0.0069391200000000, 0.0014552100000000 ] - [ -0.0007745700000000, 0.0002901700000000, -0.0001218100000000 ] - [ -0.0045269500000000, 0.0075556400000000, 0.0035764700000000 ] - [ 0.0011601800000000, 0.0007936200000000, -0.0006227500000000 ] - [ -0.0151688500000000, -0.0060522500000000, -0.0049544100000000 ] - [ -0.0000373600000000, -0.0011117100000000, 0.0007430100000000 ] - [ -0.0024939900000000, -0.0143569800000000, 0.0077628200000000 ] - [ -0.0001242800000000, 0.0007619500000000, -0.0003321300000000 ] - [ -0.0172395800000000, 0.0043509100000000, -0.0181983400000000 ] - [ -0.0011244800000000, 0.0000681500000000, 0.0007571600000000 ] - [ 0.0003052100000000, -0.0000675000000000, 0.0000012200000000 ] - [ 0.0003970100000000, 0.0002182600000000, -0.0000021000000000 ] - [ 0.0008982000000000, 0.0002979900000000, 0.0000007600000000 ] - [ 0.0000862200000000, 0.0000352300000000, 0.0000000400000000 ] - [ 0.0023053900000000, 0.0028182600000000, 0.0064576500000000 ] - [ 0.0011833700000000, 0.0005189200000000, -0.0007486900000000 ] - [ -0.0040132400000000, 0.0004870100000000, 0.0013012200000000 ] - [ -0.0007830500000000, 0.0000608900000000, 0.0001790400000000 ] - [ 0.0063972200000000, -0.0038849400000000, 0.0020463800000000 ] - [ 0.0008114200000000, -0.0003002300000000, -0.0000996600000000 ] - [ -0.0063034100000000, 0.0000267000000000, -0.0014884000000000 ] - [ -0.0003493500000000, -0.0001033200000000, -0.0001550700000000 ] - [ -0.0039634300000000, -0.0035740900000000, -0.0039644500000000 ] - [ -0.0013592800000000, 0.0006174600000000, -0.0002306400000000 ] - [ 0.0053138300000000, 0.0014131200000000, 0.0032586400000000 ] - [ 0.0011475500000000, 0.0006644100000000, -0.0005493800000000 ] - [ -0.0069525300000000, -0.0011715900000000, -0.0027230400000000 ] - [ -0.0003008000000000, -0.0000347700000000, -0.0000309400000000 ] - [ 0.0019358400000000, 0.0009983900000000, -0.0013455700000000 ] - [ 0.0011034800000000, -0.0003758900000000, -0.0000741300000000 ] - [ -0.0019803300000000, -0.0022205800000000, -0.0013884800000000 ] - [ -0.0002671400000000, 0.0001911800000000, 0.0000544200000000 ] - [ 0.0058235200000000, 0.0017182300000000, 0.0002974900000000 ] - [ 0.0002117600000000, 0.0013214600000000, 0.0002038800000000 ] - [ 0.0017299500000000, 0.0019482100000000, 0.0003279900000000 ] - [ 0.0012168500000000, -0.0005667300000000, 0.0003787100000000 ] - [ 0.0027414900000000, 0.0032101800000000, -0.0006424300000000 ] - [ -0.0002173900000000, -0.0001230500000000, 0.0000447100000000 ] - [ -0.0035028100000000, 0.0030561200000000, -0.0004786200000000 ] - [ -0.0000913100000000, -0.0013106300000000, -0.0003275400000000 ] - [ -0.0074624700000000, 0.0004413700000000, 0.0039567600000000 ] - [ -0.0002613800000000, 0.0001825800000000, 0.0001896200000000 ] - [ 0.0028501400000000, 0.0036961200000000, 0.0008098000000000 ] - [ 0.0001511100000000, 0.0000230900000000, -0.0002136200000000 ] - [ -0.0003860800000000, -0.0028537900000000, -0.0018945100000000 ] - [ -0.0011192000000000, -0.0011285900000000, 0.0000720600000000 ] - [ 0.0024893200000000, -0.0012737200000000, -0.0010070200000000 ] - [ 0.0002159700000000, -0.0002007300000000, 0.0002356400000000 ] - [ 0.0040882300000000, 0.0011909700000000, 0.0021324200000000 ] - [ 0.0005906800000000, 0.0014459000000000, -0.0011024400000000 ] - [ -0.0018757100000000, 0.0016659400000000, 0.0001829800000000 ] - [ -0.0002613100000000, -0.0000011900000000, -0.0000212000000000 ] - [ 0.0000381000000000, -0.0038248300000000, 0.0004575000000000 ] - [ -0.0011949700000000, -0.0008612400000000, 0.0005256800000000 ] - [ -0.0027889800000000, 0.0011188000000000, -0.0016697700000000 ] - [ 0.0001390300000000, 0.0002744400000000, -0.0002331700000000 ] - [ -0.0025146200000000, 0.0000378300000000, -0.0023037900000000 ] - [ -0.0016783300000000, 0.0003127000000000, 0.0012094300000000 ] - [ -0.0036655900000000, 0.0003212800000000, 0.0006001600000000 ] - [ -0.0000980300000000, -0.0003346200000000, 0.0000524100000000 ] - [ -0.0024671200000000, 0.0014858400000000, -0.0030308900000000 ] - [ -0.0003691000000000, -0.0012243900000000, 0.0006442200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0943379800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037727900000000 ] - [ -0.0042638600000000, -0.0017270400000000, -0.0021095800000000 ] - [ 0.0004858300000000, -0.0033143000000000, 0.0027170300000000 ] - [ -0.0072287800000000, -0.0028194700000000, -0.0025581900000000 ] - [ -0.0022484600000000, -0.0013129900000000, 0.0030255600000000 ] - [ 0.0036275900000000, -0.0028290900000000, -0.0021095800000000 ] - [ 0.0026273600000000, 0.0020778900000000, 0.0027170300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013172600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013065500000000 ] - [ 0.0011726600000000, 0.0076700400000000, -0.0025581900000000 ] - [ -0.0000128500000000, 0.0026037100000000, 0.0030255600000000 ] - [ 0.0060561200000000, -0.0048505800000000, -0.0025581900000000 ] - [ 0.0022613100000000, -0.0012907300000000, 0.0030255600000000 ] - [ 0.0006362700000000, 0.0045561300000000, -0.0021095800000000 ] - [ -0.0031131800000000, 0.0012364100000000, 0.0027170300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057230800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030726300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0179023400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0171353600000000 ] - [ -0.0108242900000000, 0.0124220300000000, 0.0010680600000000 ] - [ 0.0017757700000000, -0.0012189200000000, 0.0035152800000000 ] - [ -0.0046045000000000, -0.0142616000000000, -0.0021673900000000 ] - [ -0.0007353300000000, 0.0016893500000000, 0.0029241500000000 ] - [ -0.0100486600000000, 0.0111184100000000, -0.0021673900000000 ] - [ 0.0018306900000000, -0.0002078600000000, 0.0029241500000000 ] - [ 0.0146531500000000, 0.0031431900000000, -0.0021673900000000 ] - [ -0.0010953600000000, -0.0014814900000000, 0.0029241500000000 ] - [ -0.0053456400000000, -0.0155851200000000, 0.0010680600000000 ] - [ 0.0001677300000000, 0.0021473200000000, 0.0035152800000000 ] - [ 0.0161699300000000, 0.0031631000000000, 0.0010680600000000 ] - [ -0.0019435000000000, -0.0009284000000000, 0.0035152800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006941500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004001000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024354200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013157600000000 ] - [ -0.0018888500000000, -0.0010467700000000, -0.0009249900000000 ] - [ 0.0022993300000000, 0.0005116900000000, -0.0018498100000000 ] - [ 0.0004757000000000, -0.0004041000000000, 0.0056403000000000 ] - [ -0.0011410800000000, 0.0009507900000000, -0.0020373400000000 ] - [ -0.0040933500000000, 0.0012704400000000, 0.0009517100000000 ] - [ 0.0009254700000000, -0.0003517100000000, -0.0013333600000000 ] - [ 0.0021155400000000, -0.0042291100000000, 0.0100305100000000 ] - [ 0.0009723100000000, -0.0003568400000000, -0.0022561500000000 ] - [ 0.0026269800000000, -0.0012209000000000, 0.0067136800000000 ] - [ -0.0018660300000000, 0.0005385100000000, -0.0029220600000000 ] - [ -0.0023708200000000, -0.0016645800000000, 0.0067136800000000 ] - [ 0.0013993800000000, 0.0013467800000000, -0.0029220600000000 ] - [ 0.0026047500000000, 0.0039466700000000, 0.0100305100000000 ] - [ -0.0001771300000000, 0.0010204700000000, -0.0022561500000000 ] - [ 0.0024378300000000, 0.0018079400000000, -0.0014916600000000 ] - [ 0.0012848300000000, -0.0007921200000000, -0.0020387300000000 ] - [ 0.0009464400000000, -0.0041801600000000, 0.0009517100000000 ] - [ -0.0001581500000000, 0.0009773400000000, -0.0013333600000000 ] - [ -0.0034744900000000, 0.0015959800000000, 0.0056040700000000 ] - [ 0.0005712400000000, 0.0011449000000000, -0.0019457500000000 ] - [ 0.0031194000000000, 0.0022110100000000, 0.0056040700000000 ] - [ 0.0007059000000000, -0.0010671600000000, -0.0019457500000000 ] - [ 0.0031469000000000, 0.0029097200000000, 0.0009517100000000 ] - [ -0.0007673200000000, -0.0006256300000000, -0.0013333600000000 ] - [ -0.0002561600000000, 0.0028854800000000, 0.0067136800000000 ] - [ 0.0004666500000000, -0.0018852900000000, -0.0029220600000000 ] - [ -0.0047202900000000, 0.0002824500000000, 0.0100305100000000 ] - [ -0.0007951900000000, -0.0006636300000000, -0.0022561500000000 ] - [ -0.0026884100000000, -0.0028698300000000, 0.0012077600000000 ] - [ 0.0002691300000000, 0.0000971700000000, -0.0012535300000000 ] - [ 0.0003468000000000, -0.0030151900000000, -0.0014916600000000 ] - [ -0.0013284100000000, -0.0007166400000000, -0.0020387300000000 ] - [ 0.0038295500000000, -0.0008933100000000, 0.0012077600000000 ] - [ -0.0002187200000000, 0.0001844900000000, -0.0012535300000000 ] - [ -0.0027846300000000, 0.0012072500000000, -0.0014916600000000 ] - [ 0.0000435800000000, 0.0015087500000000, -0.0020387300000000 ] - [ -0.0011411400000000, 0.0037631400000000, 0.0012077600000000 ] - [ -0.0000504100000000, -0.0002816600000000, -0.0012535300000000 ] - [ 0.0003550900000000, -0.0038069800000000, 0.0056040700000000 ] - [ -0.0012771400000000, -0.0000777400000000, -0.0019457500000000 ] - [ -0.0005878100000000, -0.0002099200000000, 0.0056403000000000 ] - [ 0.0013939500000000, 0.0005128100000000, -0.0020373400000000 ] - [ 0.0018509500000000, -0.0011124000000000, -0.0009249900000000 ] - [ -0.0015928000000000, 0.0017354300000000, -0.0018498100000000 ] - [ 0.0001121100000000, 0.0006140200000000, 0.0056403000000000 ] - [ -0.0002528700000000, -0.0014636000000000, -0.0020373400000000 ] - [ 0.0000378900000000, 0.0021591700000000, -0.0009249900000000 ] - [ -0.0007065300000000, -0.0022471300000000, -0.0018498100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0944862200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042169200000000 ] - [ 0.0041748800000000, -0.0043175000000000, 0.0021294600000000 ] - [ -0.0005706200000000, -0.0027289300000000, -0.0027180500000000 ] - [ 0.0019444300000000, -0.0001255100000000, 0.0025220900000000 ] - [ -0.0030320500000000, -0.0016306300000000, -0.0030182900000000 ] - [ 0.0016516200000000, 0.0057743000000000, 0.0021294600000000 ] - [ 0.0026486300000000, 0.0008702900000000, -0.0027180500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017514700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017620000000000 ] - [ -0.0010809100000000, -0.0016211700000000, 0.0025220900000000 ] - [ 0.0001038600000000, 0.0034411400000000, -0.0030182900000000 ] - [ -0.0008635200000000, 0.0017466800000000, 0.0025220900000000 ] - [ 0.0029281900000000, -0.0018105100000000, -0.0030182900000000 ] - [ -0.0058265100000000, -0.0014568100000000, 0.0021294600000000 ] - [ -0.0020780100000000, 0.0018586400000000, -0.0027180500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061590700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026193400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0172651000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0168694600000000 ] - [ 0.0128645400000000, -0.0134825600000000, -0.0010030400000000 ] - [ 0.0002247100000000, 0.0002215900000000, -0.0035096200000000 ] - [ 0.0025918400000000, 0.0152015700000000, 0.0021631100000000 ] - [ -0.0012582100000000, -0.0007153400000000, -0.0029129000000000 ] - [ 0.0118690200000000, -0.0098453800000000, 0.0021631100000000 ] - [ 0.0000096000000000, 0.0014473100000000, -0.0029129000000000 ] - [ -0.0144608600000000, -0.0053561800000000, 0.0021631100000000 ] - [ 0.0012486100000000, -0.0007319700000000, -0.0029129000000000 ] - [ 0.0052439700000000, 0.0178823000000000, -0.0010030400000000 ] - [ -0.0003042600000000, 0.0000838100000000, -0.0035096200000000 ] - [ -0.0181085200000000, -0.0043997400000000, -0.0010030400000000 ] - [ 0.0000795500000000, -0.0003054000000000, -0.0035096200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006894100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004047300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024295600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013137900000000 ] - [ 0.0042734400000000, 0.0024486400000000, 0.0016352300000000 ] - [ 0.0000737200000000, 0.0008975900000000, 0.0025853200000000 ] - [ -0.0015167600000000, 0.0008253300000000, -0.0054334400000000 ] - [ 0.0002656200000000, -0.0007677800000000, 0.0020389000000000 ] - [ 0.0049674600000000, -0.0014509900000000, -0.0009580200000000 ] - [ -0.0000344300000000, 0.0001545000000000, 0.0013335300000000 ] - [ -0.0026344800000000, 0.0043706600000000, -0.0104058200000000 ] - [ -0.0011262000000000, 0.0002559900000000, 0.0022466900000000 ] - [ -0.0050100500000000, 0.0025110700000000, -0.0075224400000000 ] - [ -0.0005373800000000, 0.0008051600000000, 0.0021792200000000 ] - [ 0.0046796700000000, 0.0030833000000000, -0.0075224400000000 ] - [ 0.0009659800000000, 0.0000628000000000, 0.0021792200000000 ] - [ -0.0024678600000000, -0.0044668600000000, -0.0104058200000000 ] - [ 0.0003414000000000, -0.0011033100000000, 0.0022466900000000 ] - [ -0.0000415800000000, -0.0031571600000000, 0.0007661500000000 ] - [ 0.0011175000000000, -0.0005469200000000, 0.0012898400000000 ] - [ -0.0012271300000000, 0.0050274400000000, -0.0009580200000000 ] - [ -0.0001165900000000, -0.0001070700000000, 0.0013335300000000 ] - [ 0.0034277400000000, 0.0011549500000000, -0.0048489200000000 ] - [ -0.0006111100000000, 0.0016035900000000, 0.0026794500000000 ] - [ -0.0007136600000000, -0.0035459800000000, -0.0048489200000000 ] - [ 0.0016943000000000, -0.0002725600000000, 0.0026794500000000 ] - [ -0.0037403200000000, -0.0035764500000000, -0.0009580200000000 ] - [ 0.0001510200000000, -0.0000474300000000, 0.0013335300000000 ] - [ 0.0003303800000000, -0.0055943700000000, -0.0075224400000000 ] - [ -0.0004286000000000, -0.0008679700000000, 0.0021792200000000 ] - [ 0.0051023400000000, 0.0000962000000000, -0.0104058200000000 ] - [ 0.0007848000000000, 0.0008473200000000, 0.0022466900000000 ] - [ 0.0026806600000000, 0.0026679700000000, -0.0012010600000000 ] - [ -0.0002719300000000, -0.0002930600000000, 0.0012494700000000 ] - [ -0.0027133900000000, 0.0016145900000000, 0.0007661500000000 ] - [ -0.0010324000000000, -0.0006943300000000, 0.0012898400000000 ] - [ -0.0036508600000000, 0.0009875400000000, -0.0012010600000000 ] - [ 0.0003897600000000, -0.0000889700000000, 0.0012494700000000 ] - [ 0.0027549700000000, 0.0015425800000000, 0.0007661500000000 ] - [ -0.0000851100000000, 0.0012412400000000, 0.0012898400000000 ] - [ 0.0009702000000000, -0.0036555000000000, -0.0012010600000000 ] - [ -0.0001178300000000, 0.0003820300000000, 0.0012494700000000 ] - [ -0.0027140800000000, 0.0023910300000000, -0.0048489200000000 ] - [ -0.0010831900000000, -0.0013310300000000, 0.0026794500000000 ] - [ 0.0014731400000000, 0.0009008800000000, -0.0054334400000000 ] - [ -0.0007977200000000, 0.0001538500000000, 0.0020389000000000 ] - [ -0.0042573000000000, 0.0024765900000000, 0.0016352300000000 ] - [ -0.0008142000000000, -0.0003849500000000, 0.0025853200000000 ] - [ 0.0000436200000000, -0.0017262200000000, -0.0054334400000000 ] - [ 0.0005321000000000, 0.0006139200000000, 0.0020389000000000 ] - [ -0.0000161400000000, -0.0049252300000000, 0.0016352300000000 ] - [ 0.0007404800000000, -0.0005126400000000, 0.0025853200000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0090702300000000, -0.0011644800000000, -0.0044137100000000 ] - [ 0.0003426100000000, -0.0001032000000000, 0.0003020700000000 ] - [ -0.0627827300000000, 0.0091940500000000, 0.0000000000000000 ] - [ -0.0004007100000000, -0.0030036500000000, 0.0000000000000000 ] - [ -0.0016268100000000, -0.0013576900000000, 0.0037876000000000 ] - [ -0.0016268100000000, -0.0013576900000000, -0.0037876000000000 ] - [ 0.0027488800000000, 0.0027968300000000, 0.0000000000000000 ] - [ 0.0025438200000000, 0.0013908700000000, 0.0000000000000000 ] - [ -0.0016324600000000, 0.0046712900000000, -0.0013554000000000 ] - [ -0.0000695700000000, 0.0003013000000000, -0.0001652100000000 ] - [ 0.0004371900000000, 0.0017582600000000, -0.0007104600000000 ] - [ 0.0004371900000000, 0.0017582600000000, 0.0007104600000000 ] - [ 0.0009344500000000, -0.0001090200000000, -0.0032051600000000 ] - [ 0.0009344500000000, -0.0001090200000000, 0.0032051600000000 ] - [ 0.0026847300000000, -0.0027660600000000, 0.0000000000000000 ] - [ -0.0023453900000000, 0.0014312900000000, 0.0000000000000000 ] - [ -0.0016324600000000, 0.0046712900000000, 0.0013554000000000 ] - [ -0.0000695700000000, 0.0003013000000000, 0.0001652100000000 ] - [ 0.0003426100000000, -0.0001032000000000, -0.0003020700000000 ] - [ 0.0090702300000000, -0.0011644800000000, 0.0044137100000000 ] - [ 0.0196254400000000, 0.0138259600000000, 0.0000000000000000 ] - [ 0.0012260100000000, -0.0002543700000000, 0.0000000000000000 ] - [ -0.0000864800000000, 0.0010724700000000, -0.0000485700000000 ] - [ -0.0000864800000000, 0.0010724700000000, 0.0000485700000000 ] - [ 0.0023735100000000, 0.0008815800000000, 0.0004174900000000 ] - [ 0.0023735100000000, 0.0008815800000000, -0.0004174900000000 ] - [ -0.0040015700000000, -0.0010931400000000, 0.0006942500000000 ] - [ -0.0040015700000000, -0.0010931400000000, -0.0006942500000000 ] - [ 0.0042891800000000, -0.0208254500000000, 0.0000000000000000 ] - [ -0.0001306600000000, 0.0009891900000000, 0.0000000000000000 ] - [ 0.0187452200000000, 0.0026894600000000, 0.0000000000000000 ] - [ -0.0008004800000000, -0.0001904900000000, 0.0000000000000000 ] - [ 0.0018654500000000, -0.0023558100000000, -0.0015603200000000 ] - [ 0.0002040600000000, 0.0001254000000000, -0.0002333700000000 ] - [ 0.0018654500000000, -0.0023558100000000, 0.0015603200000000 ] - [ 0.0002040600000000, 0.0001254000000000, 0.0002333700000000 ] - [ -0.0056339900000000, 0.0011100100000000, 0.0027132500000000 ] - [ 0.0009589400000000, 0.0005938000000000, 0.0000363300000000 ] - [ -0.0013427200000000, 0.0005630100000000, 0.0004142000000000 ] - [ -0.0013427200000000, 0.0005630100000000, -0.0004142000000000 ] - [ -0.0021300300000000, -0.0019790500000000, 0.0000000000000000 ] - [ 0.0004868200000000, -0.0002328700000000, 0.0000000000000000 ] - [ -0.0072195200000000, -0.0019549100000000, 0.0000000000000000 ] - [ -0.0003273000000000, -0.0001136800000000, 0.0000000000000000 ] - [ 0.0007622300000000, -0.0011540700000000, 0.0009522700000000 ] - [ -0.0012238700000000, 0.0006788500000000, -0.0006327500000000 ] - [ -0.0056339900000000, 0.0011100100000000, -0.0027132500000000 ] - [ 0.0009589400000000, 0.0005938000000000, -0.0000363300000000 ] - [ -0.0066452300000000, -0.0000976400000000, 0.0000000000000000 ] - [ -0.0001212900000000, -0.0001115700000000, 0.0000000000000000 ] - [ 0.0009098200000000, -0.0008162600000000, -0.0001716100000000 ] - [ 0.0005464700000000, -0.0005808400000000, -0.0001665700000000 ] - [ -0.0030691500000000, -0.0063903700000000, 0.0000000000000000 ] - [ -0.0001959500000000, 0.0002869200000000, 0.0000000000000000 ] - [ 0.0039729000000000, 0.0012120300000000, -0.0002983300000000 ] - [ 0.0007518900000000, 0.0011564000000000, 0.0009188300000000 ] - [ 0.0005464700000000, -0.0005808400000000, 0.0001665700000000 ] - [ 0.0009098200000000, -0.0008162600000000, 0.0001716100000000 ] - [ 0.0038815400000000, 0.0051122200000000, 0.0000000000000000 ] - [ -0.0002629300000000, -0.0003247600000000, 0.0000000000000000 ] - [ -0.0027002600000000, 0.0037672100000000, 0.0026153400000000 ] - [ 0.0000117400000000, -0.0012807300000000, -0.0003757500000000 ] - [ 0.0222067000000000, -0.0080824900000000, 0.0000000000000000 ] - [ 0.0001296800000000, 0.0001607700000000, 0.0000000000000000 ] - [ 0.0007691800000000, -0.0005247400000000, -0.0002764900000000 ] - [ 0.0007691800000000, -0.0005247400000000, 0.0002764900000000 ] - [ -0.0013481400000000, -0.0009585800000000, -0.0003733700000000 ] - [ -0.0010631900000000, -0.0011031200000000, -0.0003082700000000 ] - [ -0.0003936000000000, -0.0007387600000000, -0.0004635100000000 ] - [ -0.0003936000000000, -0.0007387600000000, 0.0004635100000000 ] - [ 0.0007518900000000, 0.0011564000000000, -0.0009188300000000 ] - [ 0.0039729000000000, 0.0012120300000000, 0.0002983300000000 ] - [ -0.0005584200000000, -0.0004953100000000, 0.0001755500000000 ] - [ -0.0005584200000000, -0.0004953100000000, -0.0001755500000000 ] - [ -0.0010631900000000, -0.0011031200000000, 0.0003082700000000 ] - [ -0.0013481400000000, -0.0009585800000000, 0.0003733700000000 ] - [ 0.0024978200000000, 0.0010970200000000, 0.0011060000000000 ] - [ 0.0024978200000000, 0.0010970200000000, -0.0011060000000000 ] - [ 0.0007622300000000, -0.0011540700000000, -0.0009522700000000 ] - [ -0.0012238700000000, 0.0006788500000000, 0.0006327500000000 ] - [ -0.0007957300000000, -0.0009279700000000, 0.0004645800000000 ] - [ -0.0007957300000000, -0.0009279700000000, -0.0004645800000000 ] - [ -0.0027002600000000, 0.0037672100000000, -0.0026153400000000 ] - [ 0.0000117400000000, -0.0012807300000000, 0.0003757500000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0091122900000000, 0.0011745800000000, 0.0040242700000000 ] - [ -0.0003401300000000, 0.0001042200000000, -0.0007552600000000 ] - [ 0.0642039600000000, -0.0156111400000000, 0.0000000000000000 ] - [ 0.0003207000000000, -0.0030323700000000, 0.0000000000000000 ] - [ -0.0036660000000000, -0.0015926300000000, -0.0037632400000000 ] - [ -0.0036660000000000, -0.0015926300000000, 0.0037632400000000 ] - [ 0.0025288000000000, 0.0001850500000000, 0.0000000000000000 ] - [ 0.0027272800000000, 0.0015579300000000, 0.0000000000000000 ] - [ 0.0016098800000000, -0.0046883800000000, 0.0008975500000000 ] - [ 0.0000660200000000, -0.0003060300000000, -0.0002827600000000 ] - [ -0.0003558600000000, 0.0042867700000000, 0.0007144100000000 ] - [ -0.0003558600000000, 0.0042867700000000, -0.0007144100000000 ] - [ 0.0042690600000000, -0.0029766200000000, 0.0032089500000000 ] - [ 0.0042690600000000, -0.0029766200000000, -0.0032089500000000 ] - [ -0.0078677700000000, 0.0058114200000000, 0.0000000000000000 ] - [ -0.0028445800000000, 0.0016582300000000, 0.0000000000000000 ] - [ 0.0016098800000000, -0.0046883800000000, -0.0008975500000000 ] - [ 0.0000660200000000, -0.0003060300000000, 0.0002827600000000 ] - [ -0.0003401300000000, 0.0001042200000000, 0.0007552600000000 ] - [ -0.0091122900000000, 0.0011745800000000, -0.0040242700000000 ] - [ -0.0177153900000000, -0.0149856000000000, 0.0000000000000000 ] - [ 0.0008048600000000, -0.0007193900000000, 0.0000000000000000 ] - [ -0.0019437600000000, -0.0001125200000000, 0.0000543300000000 ] - [ -0.0019437600000000, -0.0001125200000000, -0.0000543300000000 ] - [ -0.0005299900000000, 0.0003951800000000, -0.0004116200000000 ] - [ -0.0005299900000000, 0.0003951800000000, 0.0004116200000000 ] - [ 0.0042351200000000, -0.0011686700000000, -0.0007599600000000 ] - [ 0.0042351200000000, -0.0011686700000000, 0.0007599600000000 ] - [ -0.0044924200000000, 0.0232472800000000, 0.0000000000000000 ] - [ -0.0000371500000000, 0.0012499200000000, 0.0000000000000000 ] - [ -0.0204154300000000, -0.0038407800000000, 0.0000000000000000 ] - [ -0.0010532700000000, -0.0010772000000000, 0.0000000000000000 ] - [ -0.0018566400000000, 0.0022990900000000, 0.0015156300000000 ] - [ -0.0002039900000000, -0.0001256200000000, 0.0002344400000000 ] - [ -0.0018566400000000, 0.0022990900000000, -0.0015156300000000 ] - [ -0.0002039900000000, -0.0001256200000000, -0.0002344400000000 ] - [ 0.0079358500000000, 0.0002832800000000, -0.0019906100000000 ] - [ 0.0013906500000000, 0.0008001100000000, 0.0006531200000000 ] - [ 0.0004111500000000, -0.0003518700000000, -0.0004223600000000 ] - [ 0.0004111500000000, -0.0003518700000000, 0.0004223600000000 ] - [ 0.0032402100000000, 0.0018461800000000, 0.0000000000000000 ] - [ 0.0004502500000000, 0.0000131300000000, 0.0000000000000000 ] - [ 0.0070717900000000, 0.0018786000000000, 0.0000000000000000 ] - [ 0.0001885800000000, 0.0000665300000000, 0.0000000000000000 ] - [ -0.0033956000000000, 0.0023327700000000, -0.0015634000000000 ] - [ -0.0011592200000000, 0.0006574900000000, -0.0000577300000000 ] - [ 0.0079358500000000, 0.0002832800000000, 0.0019906100000000 ] - [ 0.0013906500000000, 0.0008001100000000, -0.0006531200000000 ] - [ 0.0067527100000000, 0.0000288500000000, 0.0000000000000000 ] - [ 0.0002266800000000, 0.0000169000000000, 0.0000000000000000 ] - [ 0.0014745500000000, -0.0005159600000000, -0.0005240300000000 ] - [ 0.0018393100000000, -0.0007514000000000, -0.0005184300000000 ] - [ 0.0027974800000000, 0.0073225600000000, 0.0000000000000000 ] - [ -0.0000829600000000, 0.0006366000000000, 0.0000000000000000 ] - [ -0.0040258800000000, 0.0015135000000000, 0.0009993200000000 ] - [ -0.0007893300000000, 0.0015759100000000, -0.0002533700000000 ] - [ 0.0018393100000000, -0.0007514000000000, 0.0005184300000000 ] - [ 0.0014745500000000, -0.0005159600000000, 0.0005240300000000 ] - [ -0.0046022700000000, -0.0058342700000000, 0.0000000000000000 ] - [ -0.0004023900000000, -0.0003793100000000, 0.0000000000000000 ] - [ 0.0027452600000000, -0.0065246400000000, -0.0033105500000000 ] - [ 0.0000229000000000, -0.0014513200000000, -0.0003175800000000 ] - [ -0.0231525800000000, 0.0089357000000000, 0.0000000000000000 ] - [ -0.0001033300000000, -0.0000146600000000, 0.0000000000000000 ] - [ -0.0008070800000000, 0.0003965500000000, 0.0002862700000000 ] - [ -0.0008070800000000, 0.0003965500000000, -0.0002862700000000 ] - [ -0.0009991900000000, -0.0004384900000000, -0.0003209400000000 ] - [ -0.0012862100000000, -0.0002955100000000, -0.0003797500000000 ] - [ 0.0005383200000000, 0.0007848500000000, 0.0004592300000000 ] - [ 0.0005383200000000, 0.0007848500000000, -0.0004592300000000 ] - [ -0.0007893300000000, 0.0015759100000000, 0.0002533700000000 ] - [ -0.0040258800000000, 0.0015135000000000, -0.0009993200000000 ] - [ 0.0004493700000000, 0.0005943600000000, -0.0001772300000000 ] - [ 0.0004493700000000, 0.0005943600000000, 0.0001772300000000 ] - [ -0.0012862100000000, -0.0002955100000000, 0.0003797500000000 ] - [ -0.0009991900000000, -0.0004384900000000, 0.0003209400000000 ] - [ -0.0018651700000000, -0.0003965900000000, -0.0011099500000000 ] - [ -0.0018651700000000, -0.0003965900000000, 0.0011099500000000 ] - [ -0.0033956000000000, 0.0023327700000000, 0.0015634000000000 ] - [ -0.0011592200000000, 0.0006574900000000, 0.0000577300000000 ] - [ 0.0010770300000000, 0.0000175000000000, -0.0004739600000000 ] - [ 0.0010770300000000, 0.0000175000000000, 0.0004739600000000 ] - [ 0.0027452600000000, -0.0065246400000000, 0.0033105500000000 ] - [ 0.0000229000000000, -0.0014513200000000, 0.0003175800000000 ]- atom: 3 displacement: [ -0.0049999999992276, 0.0086602540382903, 0.0000000000000000 ] forces: - [ -0.0058837700000000, -0.0026686100000000, 0.0030203500000000 ] - [ -0.0003571400000000, -0.0001119800000000, -0.0007424900000000 ] - [ 0.0429128700000000, -0.0564359800000000, 0.0000000000000000 ] - [ 0.0001517900000000, -0.0036418500000000, 0.0000000000000000 ] - [ -0.0028477200000000, -0.0035089800000000, -0.0019044300000000 ] - [ -0.0028477200000000, -0.0035089800000000, 0.0019044300000000 ] - [ 0.0023069500000000, 0.0073692700000000, 0.0000000000000000 ] - [ 0.0027554800000000, 0.0018311900000000, 0.0000000000000000 ] - [ 0.0038929800000000, 0.0038342800000000, -0.0036919500000000 ] - [ 0.0003286400000000, 0.0003288500000000, 0.0001090400000000 ] - [ -0.0012508300000000, 0.0055699900000000, 0.0006070800000000 ] - [ -0.0012508300000000, 0.0055699900000000, -0.0006070800000000 ] - [ 0.0044639300000000, -0.0019132500000000, -0.0016688400000000 ] - [ 0.0044639300000000, -0.0019132500000000, 0.0016688400000000 ] - [ -0.0075370000000000, 0.0057857200000000, 0.0000000000000000 ] - [ -0.0029642100000000, 0.0016227500000000, 0.0000000000000000 ] - [ 0.0038929800000000, 0.0038342800000000, 0.0036919500000000 ] - [ 0.0003286400000000, 0.0003288500000000, -0.0001090400000000 ] - [ -0.0003571400000000, -0.0001119800000000, 0.0007424900000000 ] - [ -0.0058837700000000, -0.0026686100000000, -0.0030203500000000 ] - [ 0.0060014100000000, -0.0002001300000000, 0.0000000000000000 ] - [ 0.0012633500000000, -0.0002981300000000, 0.0000000000000000 ] - [ -0.0015523600000000, 0.0000787400000000, -0.0004310100000000 ] - [ -0.0015523600000000, 0.0000787400000000, 0.0004310100000000 ] - [ 0.0006955700000000, 0.0019149000000000, -0.0005250500000000 ] - [ 0.0006955700000000, 0.0019149000000000, 0.0005250500000000 ] - [ 0.0001708000000000, -0.0000693800000000, 0.0049368700000000 ] - [ 0.0001708000000000, -0.0000693800000000, -0.0049368700000000 ] - [ -0.0150020500000000, 0.0236809200000000, 0.0000000000000000 ] - [ -0.0003555000000000, 0.0013571700000000, 0.0000000000000000 ] - [ -0.0026232100000000, -0.0091054900000000, 0.0000000000000000 ] - [ -0.0008073800000000, -0.0010959600000000, 0.0000000000000000 ] - [ -0.0032715800000000, 0.0066242000000000, 0.0043269200000000 ] - [ 0.0000103000000000, -0.0000083100000000, 0.0005636300000000 ] - [ -0.0032715800000000, 0.0066242000000000, -0.0043269200000000 ] - [ 0.0000103000000000, -0.0000083100000000, -0.0005636300000000 ] - [ 0.0040125300000000, 0.0032488300000000, 0.0001095000000000 ] - [ 0.0012970000000000, 0.0008817600000000, 0.0005326800000000 ] - [ 0.0000739200000000, -0.0005213600000000, -0.0002821200000000 ] - [ 0.0000739200000000, -0.0005213600000000, 0.0002821200000000 ] - [ -0.0016056400000000, 0.0037657800000000, 0.0000000000000000 ] - [ 0.0002969400000000, 0.0000462500000000, 0.0000000000000000 ] - [ 0.0017278000000000, 0.0009355400000000, 0.0000000000000000 ] - [ 0.0000865700000000, -0.0000453900000000, 0.0000000000000000 ] - [ -0.0043255500000000, 0.0033967200000000, -0.0002376100000000 ] - [ -0.0013415100000000, 0.0008066400000000, -0.0005190100000000 ] - [ 0.0040125300000000, 0.0032488300000000, -0.0001095000000000 ] - [ 0.0012970000000000, 0.0008817600000000, -0.0005326800000000 ] - [ -0.0008556300000000, 0.0017219500000000, 0.0000000000000000 ] - [ 0.0000184600000000, 0.0000899200000000, 0.0000000000000000 ] - [ 0.0014418900000000, -0.0006679100000000, -0.0003726900000000 ] - [ 0.0022060000000000, -0.0014337400000000, -0.0005253300000000 ] - [ -0.0011659900000000, -0.0009159000000000, 0.0000000000000000 ] - [ -0.0002387500000000, 0.0003269800000000, 0.0000000000000000 ] - [ -0.0015701500000000, 0.0053442900000000, 0.0024652400000000 ] - [ -0.0007042100000000, 0.0016420200000000, 0.0019000700000000 ] - [ 0.0022060000000000, -0.0014337400000000, 0.0005253300000000 ] - [ 0.0014418900000000, -0.0006679100000000, 0.0003726900000000 ] - [ 0.0008049900000000, -0.0101472600000000, 0.0000000000000000 ] - [ -0.0002224900000000, -0.0004548200000000, 0.0000000000000000 ] - [ 0.0048676200000000, -0.0068850300000000, -0.0044364400000000 ] - [ 0.0001482000000000, -0.0015529000000000, -0.0003788500000000 ] - [ -0.0208173200000000, 0.0114845900000000, 0.0000000000000000 ] - [ 0.0000152900000000, -0.0000173800000000, 0.0000000000000000 ] - [ 0.0001366300000000, -0.0006127400000000, -0.0011159800000000 ] - [ 0.0001366300000000, -0.0006127400000000, 0.0011159800000000 ] - [ -0.0012403300000000, -0.0011781900000000, -0.0003134500000000 ] - [ -0.0019487400000000, -0.0017762700000000, -0.0007973500000000 ] - [ -0.0006273100000000, 0.0001606800000000, -0.0002122200000000 ] - [ -0.0006273100000000, 0.0001606800000000, 0.0002122200000000 ] - [ -0.0007042100000000, 0.0016420200000000, -0.0019000700000000 ] - [ -0.0015701500000000, 0.0053442900000000, -0.0024652400000000 ] - [ -0.0001336600000000, -0.0006031700000000, -0.0002287700000000 ] - [ -0.0001336600000000, -0.0006031700000000, 0.0002287700000000 ] - [ -0.0019487400000000, -0.0017762700000000, 0.0007973500000000 ] - [ -0.0012403300000000, -0.0011781900000000, 0.0003134500000000 ] - [ 0.0007328700000000, 0.0007519400000000, -0.0015180300000000 ] - [ 0.0007328700000000, 0.0007519400000000, 0.0015180300000000 ] - [ -0.0043255500000000, 0.0033967200000000, 0.0002376100000000 ] - [ -0.0013415100000000, 0.0008066400000000, 0.0005190100000000 ] - [ 0.0005026000000000, 0.0000980900000000, -0.0002249400000000 ] - [ 0.0005026000000000, 0.0000980900000000, 0.0002249400000000 ] - [ 0.0048676200000000, -0.0068850300000000, 0.0044364400000000 ] - [ 0.0001482000000000, -0.0015529000000000, 0.0003788500000000 ]- atom: 3 displacement: [ 0.0049999999992276, -0.0086602540382903, 0.0000000000000000 ] forces: - [ 0.0058573600000000, 0.0026426600000000, -0.0034433300000000 ] - [ 0.0003594900000000, 0.0001120800000000, 0.0002918500000000 ] - [ -0.0420687700000000, 0.0502967500000000, 0.0000000000000000 ] - [ -0.0002337800000000, -0.0023920000000000, 0.0000000000000000 ] - [ -0.0024377300000000, 0.0005785800000000, 0.0019006600000000 ] - [ -0.0024377300000000, 0.0005785800000000, -0.0019006600000000 ] - [ 0.0029293500000000, -0.0044572000000000, 0.0000000000000000 ] - [ 0.0025132800000000, 0.0011147500000000, 0.0000000000000000 ] - [ -0.0038622400000000, -0.0038510800000000, 0.0032271500000000 ] - [ -0.0003301300000000, -0.0003344300000000, -0.0005584200000000 ] - [ 0.0013356300000000, 0.0004659700000000, -0.0005872500000000 ] - [ 0.0013356300000000, 0.0004659700000000, 0.0005872500000000 ] - [ 0.0007191000000000, -0.0011637400000000, 0.0016617500000000 ] - [ 0.0007191000000000, -0.0011637400000000, -0.0016617500000000 ] - [ 0.0023937300000000, -0.0026860000000000, 0.0000000000000000 ] - [ -0.0022227400000000, 0.0014682100000000, 0.0000000000000000 ] - [ -0.0038622400000000, -0.0038510800000000, -0.0032271500000000 ] - [ -0.0003301300000000, -0.0003344300000000, 0.0005584200000000 ] - [ 0.0003594900000000, 0.0001120800000000, -0.0002918500000000 ] - [ 0.0058573600000000, 0.0026426600000000, 0.0034433300000000 ] - [ -0.0038941900000000, -0.0007229700000000, 0.0000000000000000 ] - [ 0.0007673100000000, -0.0006744800000000, 0.0000000000000000 ] - [ -0.0004690100000000, 0.0008951900000000, 0.0004409600000000 ] - [ -0.0004690100000000, 0.0008951900000000, -0.0004409600000000 ] - [ 0.0011470400000000, -0.0006491300000000, 0.0005330000000000 ] - [ 0.0011470400000000, -0.0006491300000000, -0.0005330000000000 ] - [ 0.0000591400000000, -0.0022141700000000, -0.0049933300000000 ] - [ 0.0000591400000000, -0.0022141700000000, 0.0049933300000000 ] - [ 0.0146206100000000, -0.0212358800000000, 0.0000000000000000 ] - [ 0.0001892500000000, 0.0008791800000000, 0.0000000000000000 ] - [ 0.0006714700000000, 0.0078780400000000, 0.0000000000000000 ] - [ -0.0010457000000000, -0.0001724700000000, 0.0000000000000000 ] - [ 0.0034060500000000, -0.0069005000000000, -0.0045690100000000 ] - [ -0.0000097100000000, 0.0000066600000000, -0.0005666100000000 ] - [ 0.0034060500000000, -0.0069005000000000, 0.0045690100000000 ] - [ -0.0000097100000000, 0.0000066600000000, 0.0005666100000000 ] - [ -0.0016487400000000, -0.0018804400000000, 0.0005788700000000 ] - [ 0.0010521600000000, 0.0005109100000000, 0.0001568500000000 ] - [ -0.0010085400000000, 0.0007426200000000, 0.0002774100000000 ] - [ -0.0010085400000000, 0.0007426200000000, -0.0002774100000000 ] - [ 0.0025921200000000, -0.0039833000000000, 0.0000000000000000 ] - [ 0.0006427800000000, -0.0002682100000000, 0.0000000000000000 ] - [ -0.0018334900000000, -0.0009721400000000, 0.0000000000000000 ] - [ -0.0002235600000000, 0.0000012000000000, 0.0000000000000000 ] - [ 0.0019483900000000, -0.0020665600000000, -0.0004483400000000 ] - [ -0.0010405900000000, 0.0005294500000000, -0.0001714500000000 ] - [ -0.0016487400000000, -0.0018804400000000, -0.0005788700000000 ] - [ 0.0010521600000000, 0.0005109100000000, -0.0001568500000000 ] - [ 0.0009353100000000, -0.0018077300000000, 0.0000000000000000 ] - [ 0.0000833100000000, -0.0001846200000000, 0.0000000000000000 ] - [ 0.0009384000000000, -0.0006675300000000, -0.0003224600000000 ] - [ 0.0001684300000000, 0.0000956900000000, -0.0001532000000000 ] - [ 0.0008750100000000, 0.0018167300000000, 0.0000000000000000 ] - [ -0.0000393600000000, 0.0006010200000000, 0.0000000000000000 ] - [ 0.0015476700000000, -0.0026178700000000, -0.0017031800000000 ] - [ 0.0006668700000000, 0.0010917900000000, -0.0012401000000000 ] - [ 0.0001684300000000, 0.0000956900000000, 0.0001532000000000 ] - [ 0.0009384000000000, -0.0006675300000000, 0.0003224600000000 ] - [ -0.0014976400000000, 0.0093526600000000, 0.0000000000000000 ] - [ -0.0004468600000000, -0.0002499900000000, 0.0000000000000000 ] - [ -0.0047974800000000, 0.0041389900000000, 0.0037253500000000 ] - [ -0.0001142000000000, -0.0011767300000000, -0.0003119900000000 ] - [ 0.0197022400000000, -0.0107109100000000, 0.0000000000000000 ] - [ 0.0000119700000000, 0.0001621700000000, 0.0000000000000000 ] - [ -0.0001773100000000, 0.0004918200000000, 0.0011190500000000 ] - [ -0.0001773100000000, 0.0004918200000000, -0.0011190500000000 ] - [ -0.0011061200000000, -0.0002158500000000, -0.0003792700000000 ] - [ -0.0003946900000000, 0.0003855800000000, 0.0001138800000000 ] - [ 0.0007707500000000, -0.0001109700000000, 0.0002110800000000 ] - [ 0.0007707500000000, -0.0001109700000000, -0.0002110800000000 ] - [ 0.0006668700000000, 0.0010917900000000, 0.0012401000000000 ] - [ 0.0015476700000000, -0.0026178700000000, 0.0017031800000000 ] - [ 0.0000254400000000, 0.0006987900000000, 0.0002269500000000 ] - [ 0.0000254400000000, 0.0006987900000000, -0.0002269500000000 ] - [ -0.0003946900000000, 0.0003855800000000, -0.0001138800000000 ] - [ -0.0011061200000000, -0.0002158500000000, 0.0003792700000000 ] - [ -0.0000909800000000, -0.0000417600000000, 0.0015227000000000 ] - [ -0.0000909800000000, -0.0000417600000000, -0.0015227000000000 ] - [ 0.0019483900000000, -0.0020665600000000, 0.0004483400000000 ] - [ -0.0010405900000000, 0.0005294500000000, 0.0001714500000000 ] - [ -0.0002252700000000, -0.0010224600000000, 0.0002202800000000 ] - [ -0.0002252700000000, -0.0010224600000000, -0.0002202800000000 ] - [ -0.0047974800000000, 0.0041389900000000, -0.0037253500000000 ] - [ -0.0001142000000000, -0.0011767300000000, 0.0003119900000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0038204100000000, 0.0009024100000000, -0.0023674000000000 ] - [ 0.0008555800000000, 0.0000049100000000, 0.0024935000000000 ] - [ -0.0001455300000000, -0.0031080900000000, -0.0602309600000000 ] - [ -0.0000445600000000, -0.0030234600000000, 0.0046458200000000 ] - [ 0.0022558500000000, -0.0023674400000000, 0.0039629200000000 ] - [ -0.0074891500000000, -0.0005870600000000, 0.0039490500000000 ] - [ 0.0026383300000000, 0.0014735600000000, -0.0047970800000000 ] - [ 0.0026385800000000, 0.0014716100000000, 0.0025558300000000 ] - [ -0.0021804600000000, -0.0054635800000000, -0.0027409300000000 ] - [ 0.0007063100000000, 0.0010486600000000, 0.0027977100000000 ] - [ -0.0006741300000000, 0.0033048000000000, 0.0010264500000000 ] - [ 0.0007512900000000, 0.0027480900000000, 0.0010437400000000 ] - [ 0.0006819300000000, -0.0048276900000000, 0.0039570900000000 ] - [ 0.0044870100000000, 0.0016944000000000, 0.0039547900000000 ] - [ -0.0025947400000000, 0.0015513300000000, -0.0047970700000000 ] - [ -0.0025938700000000, 0.0015487100000000, 0.0025558500000000 ] - [ 0.0021922200000000, 0.0054873700000000, -0.0023392900000000 ] - [ -0.0007003700000000, -0.0010399200000000, 0.0032459800000000 ] - [ -0.0008645200000000, -0.0000050200000000, 0.0029414700000000 ] - [ 0.0038158400000000, -0.0008988000000000, -0.0018715700000000 ] - [ 0.0010375000000000, -0.0004626900000000, -0.0193330500000000 ] - [ 0.0009964300000000, -0.0004945300000000, 0.0033478700000000 ] - [ -0.0017775500000000, 0.0005362800000000, 0.0007527800000000 ] - [ -0.0002198000000000, 0.0004541200000000, 0.0007684900000000 ] - [ 0.0021368400000000, 0.0015349300000000, 0.0006386100000000 ] - [ -0.0002775700000000, -0.0002961900000000, 0.0006553400000000 ] - [ -0.0075074400000000, 0.0060046000000000, 0.0194985000000000 ] - [ 0.0076072800000000, -0.0081299000000000, 0.0192944100000000 ] - [ -0.0000493600000000, 0.0010407500000000, -0.0062484500000000 ] - [ -0.0000713000000000, 0.0011112500000000, 0.0033890900000000 ] - [ -0.0009609900000000, -0.0005979100000000, -0.0091582000000000 ] - [ -0.0009223800000000, -0.0006160500000000, 0.0034042600000000 ] - [ -0.0019248400000000, 0.0044701200000000, 0.0056207800000000 ] - [ -0.0000716100000000, 0.0001940500000000, -0.0015371100000000 ] - [ 0.0019958700000000, -0.0046150700000000, 0.0057281500000000 ] - [ 0.0000706900000000, -0.0001910000000000, -0.0015388700000000 ] - [ 0.0034830300000000, 0.0019370300000000, 0.0044429500000000 ] - [ 0.0010109700000000, 0.0002036500000000, -0.0022059400000000 ] - [ -0.0007757000000000, 0.0001176500000000, -0.0002560800000000 ] - [ -0.0001092800000000, 0.0000755400000000, -0.0002650600000000 ] - [ 0.0004594700000000, -0.0000897700000000, 0.0051767000000000 ] - [ 0.0004392800000000, -0.0000964500000000, -0.0016322800000000 ] - [ -0.0000761100000000, -0.0000520100000000, 0.0023786400000000 ] - [ -0.0000834800000000, -0.0000491000000000, -0.0014228900000000 ] - [ 0.0006633500000000, 0.0021184700000000, 0.0094560600000000 ] - [ -0.0017303500000000, 0.0003774900000000, -0.0029220400000000 ] - [ -0.0011153600000000, -0.0005407700000000, 0.0037307500000000 ] - [ 0.0013513800000000, 0.0012033900000000, -0.0029433700000000 ] - [ 0.0000726800000000, -0.0000450100000000, 0.0044227200000000 ] - [ 0.0000824100000000, -0.0000468300000000, -0.0013685800000000 ] - [ 0.0014349100000000, -0.0008795600000000, -0.0015102200000000 ] - [ 0.0015231700000000, -0.0004315100000000, 0.0001735000000000 ] - [ -0.0001420500000000, 0.0004145800000000, 0.0048044800000000 ] - [ -0.0001374700000000, 0.0004305000000000, -0.0014883500000000 ] - [ 0.0017213200000000, 0.0032409800000000, 0.0075777400000000 ] - [ 0.0006029000000000, 0.0014599600000000, -0.0067173800000000 ] - [ 0.0008798200000000, -0.0009118100000000, 0.0009244500000000 ] - [ 0.0009636300000000, -0.0004664700000000, -0.0007794800000000 ] - [ -0.0003051400000000, -0.0003121200000000, 0.0035291200000000 ] - [ -0.0003061000000000, -0.0003364700000000, -0.0015679600000000 ] - [ -0.0006358400000000, -0.0003610300000000, 0.0028361800000000 ] - [ 0.0002621000000000, -0.0015649700000000, -0.0026162400000000 ] - [ 0.0000109600000000, 0.0001017700000000, 0.0051376500000000 ] - [ 0.0000006500000000, 0.0000967500000000, -0.0016374400000000 ] - [ 0.0013555500000000, -0.0054921600000000, -0.0033263100000000 ] - [ -0.0013482400000000, 0.0052525700000000, -0.0033057300000000 ] - [ -0.0015631600000000, -0.0008590000000000, -0.0016356600000000 ] - [ -0.0009787200000000, -0.0011325700000000, 0.0002248300000000 ] - [ -0.0011181300000000, -0.0011462500000000, -0.0006147600000000 ] - [ 0.0012743900000000, 0.0012334900000000, -0.0006195300000000 ] - [ -0.0006489900000000, 0.0012803600000000, -0.0074712100000000 ] - [ -0.0016691100000000, -0.0002165200000000, 0.0060412100000000 ] - [ 0.0005636400000000, 0.0000339000000000, -0.0005187200000000 ] - [ -0.0007242600000000, 0.0000592500000000, -0.0005266200000000 ] - [ -0.0013875700000000, -0.0002772100000000, 0.0009777000000000 ] - [ -0.0008034200000000, -0.0005463000000000, -0.0009034600000000 ] - [ 0.0055211300000000, 0.0000534300000000, -0.0039678300000000 ] - [ -0.0048572200000000, 0.0006118900000000, -0.0039345700000000 ] - [ -0.0031789100000000, -0.0008677200000000, 0.0101173500000000 ] - [ -0.0006680300000000, 0.0009679200000000, -0.0021838000000000 ] - [ 0.0000723700000000, -0.0003688200000000, -0.0002695000000000 ] - [ 0.0002001900000000, -0.0004919300000000, -0.0002787100000000 ] - [ 0.0006585800000000, -0.0023582800000000, 0.0035435300000000 ] - [ -0.0002222100000000, -0.0011875200000000, -0.0018743500000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0083567900000000, -0.0092830000000000, -0.0120687600000000 ] - [ -0.0007608900000000, 0.0001249200000000, 0.0005543900000000 ] - [ 0.0187007800000000, 0.0135769600000000, 0.0000000000000000 ] - [ 0.0001645600000000, -0.0026131300000000, 0.0000000000000000 ] - [ -0.0007017800000000, -0.0014311900000000, -0.0013927800000000 ] - [ -0.0007017800000000, -0.0014311900000000, 0.0013927800000000 ] - [ 0.0071022500000000, -0.0105950800000000, 0.0000000000000000 ] - [ 0.0027439600000000, 0.0010163600000000, 0.0000000000000000 ] - [ 0.0000828200000000, 0.0038103800000000, 0.0033668600000000 ] - [ -0.0002211100000000, 0.0001845000000000, -0.0004855900000000 ] - [ 0.0009725300000000, 0.0029244800000000, -0.0007744300000000 ] - [ 0.0009725300000000, 0.0029244800000000, 0.0007744300000000 ] - [ 0.0034860200000000, -0.0044831000000000, 0.0099096500000000 ] - [ 0.0034860200000000, -0.0044831000000000, -0.0099096500000000 ] - [ 0.0241702100000000, 0.0106201200000000, 0.0000000000000000 ] - [ -0.0022499600000000, 0.0014550600000000, 0.0000000000000000 ] - [ 0.0000828200000000, 0.0038103800000000, -0.0033668600000000 ] - [ -0.0002211100000000, 0.0001845000000000, 0.0004855900000000 ] - [ -0.0007608900000000, 0.0001249200000000, -0.0005543900000000 ] - [ -0.0083567900000000, -0.0092830000000000, 0.0120687600000000 ] - [ -0.5566438000000000, -0.0165317800000000, 0.0000000000000000 ] - [ -0.0004837900000000, -0.0011893500000000, 0.0000000000000000 ] - [ -0.0047361800000000, 0.0013514900000000, -0.0054869900000000 ] - [ -0.0047361800000000, 0.0013514900000000, 0.0054869900000000 ] - [ 0.0017243100000000, -0.0019505600000000, 0.0002512000000000 ] - [ 0.0017243100000000, -0.0019505600000000, -0.0002512000000000 ] - [ 0.0000457900000000, 0.0009884100000000, 0.0016724300000000 ] - [ 0.0000457900000000, 0.0009884100000000, -0.0016724300000000 ] - [ 0.0011692400000000, 0.0047194300000000, 0.0000000000000000 ] - [ -0.0000264000000000, 0.0013450300000000, 0.0000000000000000 ] - [ 0.0038809200000000, -0.0062784200000000, 0.0000000000000000 ] - [ -0.0008539100000000, -0.0008680200000000, 0.0000000000000000 ] - [ -0.0031446400000000, 0.0005982900000000, -0.0001006400000000 ] - [ -0.0007009800000000, 0.0000253100000000, -0.0003199600000000 ] - [ -0.0031446400000000, 0.0005982900000000, 0.0001006400000000 ] - [ -0.0007009800000000, 0.0000253100000000, 0.0003199600000000 ] - [ -0.0025811400000000, 0.0035517900000000, -0.0009542400000000 ] - [ 0.0010995800000000, 0.0007505700000000, 0.0005616100000000 ] - [ -0.0021038400000000, 0.0019709200000000, 0.0008260400000000 ] - [ -0.0021038400000000, 0.0019709200000000, -0.0008260400000000 ] - [ -0.0032393000000000, 0.0005101600000000, 0.0000000000000000 ] - [ 0.0003115000000000, -0.0000374800000000, 0.0000000000000000 ] - [ -0.0013030000000000, 0.0045044900000000, 0.0000000000000000 ] - [ -0.0001077500000000, 0.0001188100000000, 0.0000000000000000 ] - [ 0.1185871800000000, 0.0357110700000000, 0.0970931700000000 ] - [ -0.0004863200000000, 0.0004994900000000, 0.0006218200000000 ] - [ -0.0025811400000000, 0.0035517900000000, 0.0009542400000000 ] - [ 0.0010995800000000, 0.0007505700000000, -0.0005616100000000 ] - [ 0.2244574000000000, -0.0853218500000000, 0.0000000000000000 ] - [ 0.0008418400000000, -0.0002347400000000, 0.0000000000000000 ] - [ 0.0013039600000000, -0.0011310900000000, 0.0015263800000000 ] - [ 0.0003633600000000, -0.0020012300000000, -0.0057567900000000 ] - [ 0.0656617900000000, 0.0334830900000000, 0.0000000000000000 ] - [ 0.0002453700000000, 0.0008508100000000, 0.0000000000000000 ] - [ -0.0008600500000000, -0.0003337100000000, -0.0015689100000000 ] - [ -0.0001923900000000, 0.0010544600000000, 0.0007987000000000 ] - [ 0.0003633600000000, -0.0020012300000000, 0.0057567900000000 ] - [ 0.0013039600000000, -0.0011310900000000, -0.0015263800000000 ] - [ -0.0009350200000000, -0.0029529600000000, 0.0000000000000000 ] - [ -0.0003467200000000, -0.0004775500000000, 0.0000000000000000 ] - [ 0.0000531800000000, -0.0015485200000000, -0.0006809500000000 ] - [ -0.0000062200000000, -0.0013649100000000, -0.0004980300000000 ] - [ 0.0038730900000000, -0.0036257700000000, 0.0000000000000000 ] - [ 0.0002233600000000, -0.0000826100000000, 0.0000000000000000 ] - [ -0.0001901700000000, -0.0016298900000000, 0.0002668800000000 ] - [ -0.0001901700000000, -0.0016298900000000, -0.0002668800000000 ] - [ -0.0013968200000000, 0.0008675000000000, -0.0002146900000000 ] - [ -0.0010757600000000, 0.0014932200000000, -0.0000452500000000 ] - [ 0.0002780400000000, 0.0005614300000000, 0.0003524700000000 ] - [ 0.0002780400000000, 0.0005614300000000, -0.0003524700000000 ] - [ -0.0001923900000000, 0.0010544600000000, -0.0007987000000000 ] - [ -0.0008600500000000, -0.0003337100000000, 0.0015689100000000 ] - [ 0.0030324300000000, 0.0003614900000000, 0.0005895600000000 ] - [ 0.0030324300000000, 0.0003614900000000, -0.0005895600000000 ] - [ -0.0010757600000000, 0.0014932200000000, 0.0000452500000000 ] - [ -0.0013968200000000, 0.0008675000000000, 0.0002146900000000 ] - [ 0.0015383900000000, -0.0016863300000000, -0.0006191500000000 ] - [ 0.0015383900000000, -0.0016863300000000, 0.0006191500000000 ] - [ 0.1185871800000000, 0.0357110700000000, -0.0970931700000000 ] - [ -0.0004863200000000, 0.0004994900000000, -0.0006218200000000 ] - [ 0.0012691800000000, -0.0006819400000000, 0.0021568200000000 ] - [ 0.0012691800000000, -0.0006819400000000, -0.0021568200000000 ] - [ 0.0000531800000000, -0.0015485200000000, 0.0006809500000000 ] - [ -0.0000062200000000, -0.0013649100000000, 0.0004980300000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0083769800000000, 0.0092892300000000, 0.0116185400000000 ] - [ 0.0007633300000000, -0.0001255000000000, -0.0009972900000000 ] - [ -0.0186363300000000, -0.0194070900000000, 0.0000000000000000 ] - [ -0.0002530200000000, -0.0034278700000000, 0.0000000000000000 ] - [ -0.0045668500000000, -0.0015038600000000, 0.0014001400000000 ] - [ -0.0045668500000000, -0.0015038600000000, -0.0014001400000000 ] - [ -0.0017792000000000, 0.0134190100000000, 0.0000000000000000 ] - [ 0.0025274200000000, 0.0019281400000000, 0.0000000000000000 ] - [ -0.0000632200000000, -0.0038171400000000, -0.0038301800000000 ] - [ 0.0002242700000000, -0.0001841200000000, 0.0000363900000000 ] - [ -0.0008885100000000, 0.0031011400000000, 0.0007832700000000 ] - [ -0.0008885100000000, 0.0031011400000000, -0.0007832700000000 ] - [ 0.0016849900000000, 0.0013922200000000, -0.0098874300000000 ] - [ 0.0016849900000000, 0.0013922200000000, 0.0098874300000000 ] - [ -0.0295389800000000, -0.0075164600000000, 0.0000000000000000 ] - [ -0.0029365400000000, 0.0016407900000000, 0.0000000000000000 ] - [ -0.0000632200000000, -0.0038171400000000, 0.0038301800000000 ] - [ 0.0002242700000000, -0.0001841200000000, -0.0000363900000000 ] - [ 0.0007633300000000, -0.0001255000000000, 0.0009972900000000 ] - [ 0.0083769800000000, 0.0092892300000000, -0.0116185400000000 ] - [ 0.5696676200000000, 0.0027904600000000, 0.0000000000000000 ] - [ 0.0025001500000000, 0.0002111000000000, 0.0000000000000000 ] - [ 0.0027633500000000, -0.0003554900000000, 0.0055165300000000 ] - [ 0.0027633500000000, -0.0003554900000000, -0.0055165300000000 ] - [ 0.0001303000000000, 0.0032002000000000, -0.0002451500000000 ] - [ 0.0001303000000000, 0.0032002000000000, 0.0002451500000000 ] - [ 0.0000814800000000, -0.0032220200000000, -0.0016610700000000 ] - [ 0.0000814800000000, -0.0032220200000000, 0.0016610700000000 ] - [ -0.0013339400000000, -0.0024954900000000, 0.0000000000000000 ] - [ -0.0001264700000000, 0.0008808300000000, 0.0000000000000000 ] - [ -0.0057062000000000, 0.0050262700000000, 0.0000000000000000 ] - [ -0.0009937200000000, -0.0003809100000000, 0.0000000000000000 ] - [ 0.0031331900000000, -0.0005932900000000, 0.0001254200000000 ] - [ 0.0007046600000000, -0.0000255200000000, 0.0003179400000000 ] - [ 0.0031331900000000, -0.0005932900000000, -0.0001254200000000 ] - [ 0.0007046600000000, -0.0000255200000000, -0.0003179400000000 ] - [ 0.0049207500000000, -0.0021634600000000, 0.0016598400000000 ] - [ 0.0012544500000000, 0.0006483300000000, 0.0001500200000000 ] - [ 0.0011899500000000, -0.0017592400000000, -0.0008218500000000 ] - [ 0.0011899500000000, -0.0017592400000000, 0.0008218500000000 ] - [ 0.0041414200000000, -0.0007302300000000, 0.0000000000000000 ] - [ 0.0005992700000000, -0.0001715700000000, 0.0000000000000000 ] - [ 0.0011386600000000, -0.0045484000000000, 0.0000000000000000 ] - [ -0.0000472700000000, -0.0001888800000000, 0.0000000000000000 ] - [ -0.1199168600000000, -0.0328763500000000, -0.0938817400000000 ] - [ -0.0019054800000000, 0.0008404800000000, -0.0013388800000000 ] - [ 0.0049207500000000, -0.0021634600000000, -0.0016598400000000 ] - [ 0.0012544500000000, 0.0006483300000000, -0.0001500200000000 ] - [ -0.2379404900000000, 0.0936564200000000, 0.0000000000000000 ] - [ -0.0007112900000000, 0.0001376100000000, 0.0000000000000000 ] - [ 0.0010797800000000, -0.0002098100000000, -0.0022489900000000 ] - [ 0.0020178000000000, 0.0006650200000000, 0.0050841700000000 ] - [ -0.0655134800000000, -0.0313781400000000, 0.0000000000000000 ] - [ -0.0005231100000000, 0.0000433700000000, 0.0000000000000000 ] - [ 0.0008307400000000, 0.0030638000000000, 0.0022642100000000 ] - [ 0.0001607500000000, 0.0016856000000000, -0.0000808200000000 ] - [ 0.0020178000000000, 0.0006650200000000, -0.0050841700000000 ] - [ 0.0010797800000000, -0.0002098100000000, 0.0022489900000000 ] - [ 0.0003028800000000, 0.0022778600000000, 0.0000000000000000 ] - [ -0.0002951200000000, -0.0002106800000000, 0.0000000000000000 ] - [ -0.0000156300000000, -0.0011815300000000, -0.0000348600000000 ] - [ 0.0000437700000000, -0.0013733700000000, -0.0002152300000000 ] - [ -0.0038355600000000, 0.0037987800000000, 0.0000000000000000 ] - [ -0.0002069700000000, 0.0002558600000000, 0.0000000000000000 ] - [ 0.0001743900000000, 0.0014610700000000, -0.0002677600000000 ] - [ 0.0001743900000000, 0.0014610700000000, 0.0002677600000000 ] - [ -0.0009586200000000, -0.0022720900000000, -0.0004989300000000 ] - [ -0.0012723800000000, -0.0028932300000000, -0.0006619300000000 ] - [ -0.0001284100000000, -0.0004950600000000, -0.0003546100000000 ] - [ -0.0001284100000000, -0.0004950600000000, 0.0003546100000000 ] - [ 0.0001607500000000, 0.0016856000000000, 0.0000808200000000 ] - [ 0.0008307400000000, 0.0030638000000000, -0.0022642100000000 ] - [ -0.0031829400000000, -0.0002675000000000, -0.0005861600000000 ] - [ -0.0031829400000000, -0.0002675000000000, 0.0005861600000000 ] - [ -0.0012723800000000, -0.0028932300000000, 0.0006619300000000 ] - [ -0.0009586200000000, -0.0022720900000000, 0.0004989300000000 ] - [ -0.0008799500000000, 0.0023868100000000, 0.0006269600000000 ] - [ -0.0008799500000000, 0.0023868100000000, -0.0006269600000000 ] - [ -0.1199168600000000, -0.0328763500000000, 0.0938817400000000 ] - [ -0.0019054800000000, 0.0008404800000000, 0.0013388800000000 ] - [ -0.0010059400000000, -0.0002206900000000, -0.0021587000000000 ] - [ -0.0010059400000000, -0.0002206900000000, 0.0021587000000000 ] - [ -0.0000156300000000, -0.0011815300000000, 0.0000348600000000 ] - [ 0.0000437700000000, -0.0013733700000000, 0.0002152300000000 ]- atom: 21 displacement: [ -0.0049999999992276, 0.0086602540382903, 0.0000000000000000 ] forces: - [ -0.0016617200000000, 0.0179039800000000, 0.0170046300000000 ] - [ 0.0001242800000000, 0.0003047300000000, -0.0012365600000000 ] - [ 0.0030925300000000, -0.0038184700000000, 0.0000000000000000 ] - [ 0.0000503400000000, -0.0029182600000000, 0.0000000000000000 ] - [ -0.0038638100000000, -0.0005014300000000, 0.0012072700000000 ] - [ -0.0038638100000000, -0.0005014300000000, -0.0012072700000000 ] - [ -0.0152193400000000, 0.0136636000000000, 0.0000000000000000 ] - [ 0.0023909700000000, 0.0014741900000000, 0.0000000000000000 ] - [ 0.0064149000000000, 0.0100452500000000, 0.0107336800000000 ] - [ 0.0002884000000000, -0.0001031700000000, -0.0011354200000000 ] - [ 0.0000984400000000, 0.0029535500000000, 0.0004270500000000 ] - [ 0.0000984400000000, 0.0029535500000000, -0.0004270500000000 ] - [ 0.0016312600000000, -0.0033333500000000, -0.0023336800000000 ] - [ 0.0016312600000000, -0.0033333500000000, 0.0023336800000000 ] - [ -0.0146298900000000, -0.0110076500000000, 0.0000000000000000 ] - [ -0.0026613100000000, 0.0014320700000000, 0.0000000000000000 ] - [ 0.0064149000000000, 0.0100452500000000, -0.0107336800000000 ] - [ 0.0002884000000000, -0.0001031700000000, 0.0011354200000000 ] - [ 0.0001242800000000, 0.0003047300000000, 0.0012365600000000 ] - [ -0.0016617200000000, 0.0179039800000000, -0.0170046300000000 ] - [ 0.2834972800000000, -0.4993619000000000, 0.0000000000000000 ] - [ 0.0011390100000000, -0.0010839800000000, 0.0000000000000000 ] - [ 0.0016186800000000, -0.0039706900000000, 0.0017463500000000 ] - [ 0.0016186800000000, -0.0039706900000000, -0.0017463500000000 ] - [ -0.0018404800000000, 0.0042973200000000, -0.0039741100000000 ] - [ -0.0018404800000000, 0.0042973200000000, 0.0039741100000000 ] - [ 0.0020339000000000, 0.0009446100000000, -0.0009381800000000 ] - [ 0.0020339000000000, 0.0009446100000000, 0.0009381800000000 ] - [ 0.0030759800000000, 0.0084915700000000, 0.0000000000000000 ] - [ 0.0002020300000000, 0.0013464300000000, 0.0000000000000000 ] - [ -0.0088711100000000, 0.0082737800000000, 0.0000000000000000 ] - [ -0.0012651600000000, -0.0001595500000000, 0.0000000000000000 ] - [ 0.0010796000000000, 0.0005400200000000, 0.0005357700000000 ] - [ 0.0000971100000000, 0.0000576600000000, -0.0000222000000000 ] - [ 0.0010796000000000, 0.0005400200000000, -0.0005357700000000 ] - [ 0.0000971100000000, 0.0000576600000000, 0.0000222000000000 ] - [ 0.0054163300000000, -0.0029286700000000, 0.0004942200000000 ] - [ 0.0013060800000000, 0.0005155800000000, 0.0002030700000000 ] - [ 0.0026659500000000, -0.0033349800000000, -0.0006437100000000 ] - [ 0.0026659500000000, -0.0033349800000000, 0.0006437100000000 ] - [ 0.0048100600000000, -0.0070074900000000, 0.0000000000000000 ] - [ 0.0006763900000000, -0.0004288900000000, 0.0000000000000000 ] - [ 0.0030423300000000, -0.0059899000000000, 0.0000000000000000 ] - [ 0.0001124200000000, -0.0002785300000000, 0.0000000000000000 ] - [ -0.0314438000000000, 0.0521008300000000, -0.0006695200000000 ] - [ -0.0012307000000000, 0.0007844000000000, -0.0002535000000000 ] - [ 0.0054163300000000, -0.0029286700000000, -0.0004942200000000 ] - [ 0.0013060800000000, 0.0005155800000000, -0.0002030700000000 ] - [ -0.1998248300000000, 0.1408564900000000, 0.0000000000000000 ] - [ -0.0000284000000000, 0.0001825900000000, 0.0000000000000000 ] - [ 0.0008320600000000, 0.0001384800000000, -0.0009240300000000 ] - [ 0.0001389200000000, 0.0022546700000000, 0.0013513100000000 ] - [ -0.0072763000000000, 0.2216702500000000, 0.0000000000000000 ] - [ -0.0001273900000000, 0.0008323000000000, 0.0000000000000000 ] - [ -0.0007928000000000, -0.0000688600000000, 0.0009971100000000 ] - [ -0.0002657800000000, 0.0009038200000000, 0.0001937400000000 ] - [ 0.0001389200000000, 0.0022546700000000, -0.0013513100000000 ] - [ 0.0008320600000000, 0.0001384800000000, 0.0009240300000000 ] - [ -0.0067371000000000, -0.0026952100000000, 0.0000000000000000 ] - [ -0.0005976500000000, -0.0003607900000000, 0.0000000000000000 ] - [ 0.0006602900000000, -0.0040643100000000, 0.0000704600000000 ] - [ -0.0000323600000000, -0.0014590200000000, -0.0003014100000000 ] - [ -0.0037190900000000, -0.0064770600000000, 0.0000000000000000 ] - [ -0.0002037000000000, -0.0000672800000000, 0.0000000000000000 ] - [ -0.0018489400000000, -0.0013174900000000, 0.0015049200000000 ] - [ -0.0018489400000000, -0.0013174900000000, -0.0015049200000000 ] - [ -0.0006971900000000, -0.0009747000000000, 0.0010036500000000 ] - [ 0.0011225000000000, -0.0029150200000000, -0.0051223000000000 ] - [ 0.0015428800000000, -0.0014920700000000, 0.0017013100000000 ] - [ 0.0015428800000000, -0.0014920700000000, -0.0017013100000000 ] - [ -0.0002657800000000, 0.0009038200000000, -0.0001937400000000 ] - [ -0.0007928000000000, -0.0000688600000000, -0.0009971100000000 ] - [ -0.0020355100000000, 0.0023781100000000, 0.0016459400000000 ] - [ -0.0020355100000000, 0.0023781100000000, -0.0016459400000000 ] - [ 0.0011225000000000, -0.0029150200000000, 0.0051223000000000 ] - [ -0.0006971900000000, -0.0009747000000000, -0.0010036500000000 ] - [ -0.0022494400000000, 0.0001294100000000, -0.0006766500000000 ] - [ -0.0022494400000000, 0.0001294100000000, 0.0006766500000000 ] - [ -0.0314438000000000, 0.0521008300000000, 0.0006695200000000 ] - [ -0.0012307000000000, 0.0007844000000000, 0.0002535000000000 ] - [ 0.0004269000000000, 0.0019271700000000, -0.0023093600000000 ] - [ 0.0004269000000000, 0.0019271700000000, 0.0023093600000000 ] - [ 0.0006602900000000, -0.0040643100000000, -0.0000704600000000 ] - [ -0.0000323600000000, -0.0014590200000000, 0.0003014100000000 ]- atom: 21 displacement: [ 0.0049999999992276, -0.0086602540382903, 0.0000000000000000 ] forces: - [ 0.0015842700000000, -0.0177578300000000, -0.0172751700000000 ] - [ -0.0001235400000000, -0.0003075000000000, 0.0007855300000000 ] - [ -0.0031867700000000, -0.0022574400000000, 0.0000000000000000 ] - [ -0.0001411100000000, -0.0031218800000000, 0.0000000000000000 ] - [ -0.0014140000000000, -0.0024400900000000, -0.0012070600000000 ] - [ -0.0014140000000000, -0.0024400900000000, 0.0012070600000000 ] - [ 0.0206482200000000, -0.0108459900000000, 0.0000000000000000 ] - [ 0.0028844900000000, 0.0014676000000000, 0.0000000000000000 ] - [ -0.0064467400000000, -0.0100564500000000, -0.0111839700000000 ] - [ -0.0002898100000000, 0.0001048600000000, 0.0006846000000000 ] - [ 0.0000004200000000, 0.0030902800000000, -0.0004229600000000 ] - [ 0.0000004200000000, 0.0030902800000000, 0.0004229600000000 ] - [ 0.0035474500000000, 0.0002407800000000, 0.0023490900000000 ] - [ 0.0035474500000000, 0.0002407800000000, -0.0023490900000000 ] - [ 0.0094537800000000, 0.0140879000000000, 0.0000000000000000 ] - [ -0.0025228600000000, 0.0016656000000000, 0.0000000000000000 ] - [ -0.0064467400000000, -0.0100564500000000, 0.0111839700000000 ] - [ -0.0002898100000000, 0.0001048600000000, -0.0006846000000000 ] - [ -0.0001235400000000, -0.0003075000000000, -0.0007855300000000 ] - [ 0.0015842700000000, -0.0177578300000000, 0.0172751700000000 ] - [ -0.2628565600000000, 0.5059285200000000, 0.0000000000000000 ] - [ 0.0008593500000000, 0.0000960300000000, 0.0000000000000000 ] - [ -0.0036090100000000, 0.0049441700000000, -0.0017656100000000 ] - [ -0.0036090100000000, 0.0049441700000000, 0.0017656100000000 ] - [ 0.0036689700000000, -0.0030738900000000, 0.0039979200000000 ] - [ 0.0036689700000000, -0.0030738900000000, -0.0039979200000000 ] - [ -0.0018818900000000, -0.0031564500000000, 0.0009327300000000 ] - [ -0.0018818900000000, -0.0031564500000000, -0.0009327300000000 ] - [ -0.0031891800000000, -0.0061972900000000, 0.0000000000000000 ] - [ -0.0003384400000000, 0.0008722800000000, 0.0000000000000000 ] - [ 0.0069822200000000, -0.0095387400000000, 0.0000000000000000 ] - [ -0.0005843100000000, -0.0010744700000000, 0.0000000000000000 ] - [ -0.0010842100000000, -0.0005468300000000, -0.0005338000000000 ] - [ -0.0000958600000000, -0.0000581600000000, 0.0000227000000000 ] - [ -0.0010842100000000, -0.0005468300000000, 0.0005338000000000 ] - [ -0.0000958600000000, -0.0000581600000000, -0.0000227000000000 ] - [ -0.0030445100000000, 0.0043537300000000, 0.0002426400000000 ] - [ 0.0010604500000000, 0.0008946900000000, 0.0005371100000000 ] - [ -0.0035330700000000, 0.0035163200000000, 0.0006325100000000 ] - [ -0.0035330700000000, 0.0035163200000000, -0.0006325100000000 ] - [ -0.0039133100000000, 0.0068257600000000, 0.0000000000000000 ] - [ 0.0001997300000000, 0.0002421300000000, 0.0000000000000000 ] - [ -0.0031727500000000, 0.0059097400000000, 0.0000000000000000 ] - [ -0.0002796600000000, 0.0001803800000000, 0.0000000000000000 ] - [ 0.0280647100000000, -0.0513102900000000, -0.0014659700000000 ] - [ -0.0011732200000000, 0.0005611500000000, -0.0004880700000000 ] - [ -0.0030445100000000, 0.0043537300000000, -0.0002426400000000 ] - [ 0.0010604500000000, 0.0008946900000000, -0.0005371100000000 ] - [ 0.1865472900000000, -0.1349883700000000, 0.0000000000000000 ] - [ 0.0001943500000000, -0.0002761600000000, 0.0000000000000000 ] - [ 0.0015695600000000, -0.0014808800000000, 0.0001886200000000 ] - [ 0.0022560800000000, -0.0035965300000000, -0.0021056200000000 ] - [ 0.0038699800000000, -0.2332873900000000, 0.0000000000000000 ] - [ -0.0001497600000000, 0.0000194400000000, 0.0000000000000000 ] - [ 0.0007506200000000, 0.0028203000000000, -0.0002514500000000 ] - [ 0.0002251300000000, 0.0018486400000000, 0.0005460200000000 ] - [ 0.0022560800000000, -0.0035965300000000, 0.0021056200000000 ] - [ 0.0015695600000000, -0.0014808800000000, -0.0001886200000000 ] - [ 0.0060949600000000, 0.0019910100000000, 0.0000000000000000 ] - [ -0.0000087100000000, -0.0003085600000000, 0.0000000000000000 ] - [ -0.0006375300000000, 0.0012948300000000, -0.0008165200000000 ] - [ 0.0000705600000000, -0.0012945000000000, -0.0004386900000000 ] - [ 0.0036859500000000, 0.0066105900000000, 0.0000000000000000 ] - [ 0.0002010300000000, 0.0002661900000000, 0.0000000000000000 ] - [ 0.0018420200000000, 0.0011150100000000, -0.0015002100000000 ] - [ 0.0018420200000000, 0.0011150100000000, 0.0015002100000000 ] - [ -0.0016644300000000, -0.0004397400000000, -0.0017534700000000 ] - [ -0.0034841100000000, 0.0015169400000000, 0.0044144500000000 ] - [ -0.0013596500000000, 0.0015937200000000, -0.0017014400000000 ] - [ -0.0013596500000000, 0.0015937200000000, 0.0017014400000000 ] - [ 0.0002251300000000, 0.0018486400000000, -0.0005460200000000 ] - [ 0.0007506200000000, 0.0028203000000000, 0.0002514500000000 ] - [ 0.0018686300000000, -0.0022842900000000, -0.0016366400000000 ] - [ 0.0018686300000000, -0.0022842900000000, 0.0016366400000000 ] - [ -0.0034841100000000, 0.0015169400000000, -0.0044144500000000 ] - [ -0.0016644300000000, -0.0004397400000000, 0.0017534700000000 ] - [ 0.0028412100000000, 0.0005380000000000, 0.0006709200000000 ] - [ 0.0028412100000000, 0.0005380000000000, -0.0006709200000000 ] - [ 0.0280647100000000, -0.0513102900000000, 0.0014659700000000 ] - [ -0.0011732200000000, 0.0005611500000000, 0.0004880700000000 ] - [ -0.0001474800000000, -0.0027634100000000, 0.0023063700000000 ] - [ -0.0001474800000000, -0.0027634100000000, -0.0023063700000000 ] - [ -0.0006375300000000, 0.0012948300000000, 0.0008165200000000 ] - [ 0.0000705600000000, -0.0012945000000000, 0.0004386900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0103301600000000, 0.0149921100000000, 0.0008111000000000 ] - [ 0.0004253600000000, -0.0006251400000000, 0.0032876300000000 ] - [ -0.0000518800000000, -0.0030347000000000, -0.0193319900000000 ] - [ -0.0000399800000000, -0.0030186600000000, 0.0033472500000000 ] - [ -0.0025253800000000, -0.0009277600000000, 0.0006408700000000 ] - [ -0.0027539500000000, -0.0020177200000000, 0.0006527600000000 ] - [ 0.0026329600000000, 0.0014851000000000, -0.0091575300000000 ] - [ 0.0026354000000000, 0.0014736900000000, 0.0034036000000000 ] - [ 0.0014404200000000, 0.0049203700000000, -0.0023822800000000 ] - [ -0.0001225600000000, -0.0007939600000000, 0.0026944300000000 ] - [ -0.0000126800000000, 0.0024849400000000, 0.0007560300000000 ] - [ 0.0000899200000000, 0.0035515400000000, 0.0007652200000000 ] - [ 0.0075917900000000, -0.0052436800000000, 0.0194269900000000 ] - [ -0.0023385400000000, 0.0021692000000000, 0.0193644700000000 ] - [ -0.0025930700000000, 0.0015393100000000, -0.0062478100000000 ] - [ -0.0025955300000000, 0.0015453800000000, 0.0033888400000000 ] - [ -0.0014583200000000, -0.0049710100000000, -0.0019475600000000 ] - [ 0.0001227500000000, 0.0007849100000000, 0.0031409600000000 ] - [ -0.0004238700000000, 0.0006308400000000, 0.0037360200000000 ] - [ 0.0102921700000000, -0.0148670200000000, 0.0012600300000000 ] - [ -0.0078756000000000, -0.0057797300000000, -0.5743712600000001 ] - [ 0.0010138500000000, -0.0004874000000000, 0.0057484900000000 ] - [ -0.0065378000000000, -0.0006641400000000, 0.0029684100000000 ] - [ 0.0044659100000000, 0.0016339300000000, 0.0029628400000000 ] - [ -0.0000119500000000, -0.0007541400000000, 0.0019930100000000 ] - [ 0.0018595100000000, 0.0020146800000000, 0.0019906400000000 ] - [ 0.0038294800000000, 0.0013207400000000, 0.0019793400000000 ] - [ -0.0036468500000000, -0.0035690000000000, 0.0020044000000000 ] - [ -0.0000805700000000, 0.0011199100000000, -0.0040046900000000 ] - [ -0.0000854500000000, 0.0011194800000000, 0.0031450900000000 ] - [ -0.0009305400000000, -0.0006333000000000, -0.0040048900000000 ] - [ -0.0009253300000000, -0.0006348200000000, 0.0031453600000000 ] - [ 0.0029624600000000, -0.0003964900000000, 0.0007978100000000 ] - [ -0.0007454500000000, 0.0000379800000000, -0.0017808800000000 ] - [ -0.0029663500000000, 0.0003939600000000, 0.0008069900000000 ] - [ 0.0007418500000000, -0.0000381900000000, -0.0017810100000000 ] - [ 0.0011184700000000, 0.0011931300000000, 0.0032788900000000 ] - [ 0.0012251200000000, 0.0001842700000000, -0.0018216400000000 ] - [ -0.0005081800000000, 0.0001642500000000, -0.0013759800000000 ] - [ -0.0004281700000000, 0.0000554700000000, -0.0013770100000000 ] - [ 0.0004751900000000, -0.0001067600000000, 0.0013368000000000 ] - [ 0.0004669100000000, -0.0001077700000000, -0.0015014200000000 ] - [ -0.0000663300000000, -0.0000250100000000, 0.0035033700000000 ] - [ -0.0000712100000000, -0.0000226300000000, -0.0015482500000000 ] - [ 0.0986103100000000, 0.0591825800000000, 0.2262745200000000 ] - [ -0.0022165000000000, 0.0007141400000000, -0.0052473200000000 ] - [ 0.0012310700000000, 0.0002043900000000, 0.0025981000000000 ] - [ 0.0011227600000000, 0.0012115200000000, -0.0025117800000000 ] - [ 0.0008549200000000, -0.0004150400000000, 0.0608865400000000 ] - [ 0.0000534400000000, -0.0000499900000000, -0.0020085700000000 ] - [ 0.0027870100000000, -0.0001357600000000, -0.0027968500000000 ] - [ -0.0003662100000000, -0.0013463600000000, 0.0002014500000000 ] - [ 0.0000278800000000, 0.0013220200000000, 0.0606469100000000 ] - [ -0.0001408400000000, 0.0004607300000000, -0.0019770200000000 ] - [ -0.0018616500000000, -0.0001677400000000, 0.0009803200000000 ] - [ 0.0009512800000000, 0.0014293200000000, -0.0014011100000000 ] - [ 0.0027684600000000, 0.0000186800000000, 0.0009023300000000 ] - [ -0.0003918100000000, -0.0011942300000000, -0.0021008000000000 ] - [ -0.0003332100000000, -0.0003521400000000, 0.0016941400000000 ] - [ -0.0003308300000000, -0.0003525500000000, -0.0014729200000000 ] - [ -0.0009529500000000, -0.0010357000000000, 0.0027111500000000 ] - [ 0.0004147000000000, -0.0015749000000000, -0.0025024400000000 ] - [ 0.0000089000000000, 0.0000742600000000, 0.0055216300000000 ] - [ 0.0000152900000000, 0.0000741500000000, -0.0015767300000000 ] - [ -0.0009151600000000, -0.0011344500000000, -0.0000442100000000 ] - [ 0.0008811800000000, 0.0009895800000000, -0.0000505500000000 ] - [ -0.0013175800000000, 0.0003488000000000, -0.0022927900000000 ] - [ -0.0005584800000000, -0.0037086200000000, -0.0007234300000000 ] - [ 0.0009582500000000, 0.0005376900000000, -0.0003565300000000 ] - [ -0.0008122500000000, -0.0004881300000000, -0.0003594700000000 ] - [ -0.0009903900000000, 0.0013024700000000, -0.0020832700000000 ] - [ 0.0018242200000000, 0.0029098400000000, 0.0002677100000000 ] - [ 0.0032063100000000, 0.0022649600000000, -0.0028301300000000 ] - [ -0.0032952900000000, -0.0021541100000000, -0.0028076600000000 ] - [ -0.0017952600000000, 0.0023233000000000, -0.0000315600000000 ] - [ -0.0010299600000000, -0.0017425100000000, -0.0016050900000000 ] - [ -0.0012064700000000, -0.0025263400000000, -0.0024359500000000 ] - [ 0.0018572200000000, 0.0032289000000000, -0.0024424600000000 ] - [ -0.0930682400000000, -0.0531577400000000, 0.2162613800000000 ] - [ -0.0001664700000000, 0.0006198400000000, -0.0045616300000000 ] - [ 0.0025546500000000, -0.0005436700000000, -0.0020109500000000 ] - [ -0.0022579400000000, -0.0003802600000000, -0.0020013400000000 ] - [ 0.0009912800000000, -0.0016965600000000, 0.0033922400000000 ] - [ -0.0003754400000000, -0.0011565500000000, -0.0018093200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003065500000000, -0.0000705900000000, -0.0002258800000000 ] - [ -0.0003962800000000, 0.0002143500000000, -0.0002245300000000 ] - [ 0.0018203900000000, -0.0057766000000000, -0.0019444200000000 ] - [ 0.0001607700000000, -0.0028891300000000, -0.0000711500000000 ] - [ -0.0024242300000000, -0.0015944700000000, -0.0001309100000000 ] - [ 0.0004719600000000, 0.0016086400000000, -0.0029867700000000 ] - [ 0.0057295300000000, 0.0044781200000000, -0.0029203700000000 ] - [ 0.0028422700000000, 0.0013496400000000, -0.0001311600000000 ] - [ -0.0008971600000000, 0.0002977500000000, -0.0002256300000000 ] - [ -0.0000858300000000, 0.0000355500000000, -0.0002250700000000 ] - [ 0.0002470800000000, 0.0031470000000000, -0.0000708000000000 ] - [ 0.0019012700000000, 0.0002162300000000, -0.0019759000000000 ] - [ 0.0025798400000000, -0.0015464200000000, 0.0002024600000000 ] - [ 0.0099718700000000, -0.0024785000000000, 0.0047924700000000 ] - [ 0.0050782300000000, 0.0005935400000000, 0.0050371900000000 ] - [ -0.0026024700000000, 0.0015444100000000, 0.0002020200000000 ] - [ -0.0003973300000000, 0.0002182200000000, 0.0002244700000000 ] - [ -0.0003038800000000, -0.0000670700000000, 0.0002259900000000 ] - [ -0.0000863400000000, 0.0000344200000000, 0.0002251900000000 ] - [ -0.0008979300000000, 0.0002900500000000, 0.0002255200000000 ] - [ -0.0021312300000000, -0.0010435200000000, 0.0029547400000000 ] - [ 0.0003137000000000, -0.0007795300000000, -0.0007392100000000 ] - [ -0.0017198100000000, 0.0001906700000000, -0.0007475500000000 ] - [ -0.0041464500000000, -0.0000819500000000, 0.0029733900000000 ] - [ 0.0009267500000000, 0.0002020000000000, 0.0004048700000000 ] - [ 0.0008509300000000, -0.0017339900000000, -0.0018256800000000 ] - [ -0.0001484400000000, -0.0008718900000000, 0.0003395700000000 ] - [ 0.0000362200000000, 0.0000719900000000, -0.0011450400000000 ] - [ -0.0001208800000000, 0.0023123300000000, -0.0011345200000000 ] - [ -0.0003150500000000, 0.0013660400000000, 0.0003381600000000 ] - [ -0.0009928400000000, -0.0030001400000000, -0.0018231100000000 ] - [ -0.0009239400000000, -0.0010660400000000, 0.0004050800000000 ] - [ -0.0399883100000000, 0.0000000500000000, -0.0000023000000000 ] - [ -0.0000500100000000, -0.0000000600000000, 0.0000000300000000 ] - [ -0.0006185400000000, -0.0000000600000000, -0.0000091300000000 ] - [ -0.0006188300000000, 0.0000001700000000, 0.0000092500000000 ] - [ 0.0031735800000000, 0.0043450000000000, 0.0020228300000000 ] - [ 0.0011754600000000, 0.0007379800000000, 0.0001574800000000 ] - [ -0.0005566200000000, 0.0002418100000000, -0.0000639300000000 ] - [ -0.0009737700000000, 0.0007397600000000, 0.0002375900000000 ] - [ -0.0000341600000000, 0.0005154300000000, 0.0002366100000000 ] - [ 0.0003838300000000, 0.0000186200000000, -0.0000641400000000 ] - [ 0.0006258600000000, 0.0018182000000000, 0.0006070600000000 ] - [ 0.0000168000000000, 0.0001109700000000, -0.0000484500000000 ] - [ -0.0006484800000000, 0.0006266500000000, -0.0010745700000000 ] - [ -0.0009428600000000, 0.0004801400000000, 0.0010356100000000 ] - [ 0.0011566500000000, 0.0014322800000000, 0.0001623400000000 ] - [ 0.0013195700000000, 0.0007767200000000, -0.0010800400000000 ] - [ 0.0030346700000000, 0.0002874300000000, -0.0008946200000000 ] - [ 0.0004062800000000, -0.0001029000000000, 0.0000911000000000 ] - [ 0.0012375500000000, -0.0006773400000000, 0.0000032500000000 ] - [ 0.0070364600000000, -0.0017818300000000, -0.0028927400000000 ] - [ 0.0009260200000000, 0.0008584700000000, -0.0004226200000000 ] - [ 0.0000235300000000, 0.0006504500000000, 0.0001280200000000 ] - [ -0.0000528100000000, 0.0012214100000000, -0.0003092600000000 ] - [ -0.0004261400000000, 0.0012305900000000, 0.0005711200000000 ] - [ 0.0014390400000000, -0.0008569700000000, 0.0017413200000000 ] - [ 0.0017269000000000, -0.0007086600000000, -0.0003898700000000 ] - [ -0.0002581500000000, -0.0012014500000000, 0.0001852300000000 ] - [ -0.0002470600000000, -0.0004112300000000, -0.0000649000000000 ] - [ -0.0003902600000000, -0.0014987800000000, -0.0001220100000000 ] - [ -0.0000168000000000, -0.0015065200000000, -0.0009972500000000 ] - [ 0.0005532900000000, -0.0008217200000000, 0.0002887500000000 ] - [ 0.0000769600000000, -0.0001207700000000, -0.0000437000000000 ] - [ 0.0000441700000000, -0.0002688500000000, -0.0000436100000000 ] - [ 0.0005174200000000, -0.0009675600000000, 0.0002908000000000 ] - [ -0.0011704500000000, -0.0006561900000000, -0.0005296100000000 ] - [ 0.0008155300000000, 0.0029190100000000, 0.0013250700000000 ] - [ 0.0001574000000000, 0.0001532300000000, -0.0000481700000000 ] - [ 0.0007644600000000, 0.0018592600000000, 0.0006068800000000 ] - [ -0.0000382800000000, 0.0013414700000000, -0.0005053100000000 ] - [ -0.0002136200000000, -0.0006707700000000, 0.0005191800000000 ] - [ 0.0003053500000000, -0.0000047600000000, 0.0000928800000000 ] - [ 0.0029292000000000, 0.0003803000000000, -0.0008984500000000 ] - [ -0.0010266700000000, -0.0006180900000000, -0.0003899900000000 ] - [ -0.0011866400000000, 0.0000343600000000, 0.0008518500000000 ] - [ 0.0004229500000000, 0.0002961800000000, -0.0000648900000000 ] - [ 0.0004170700000000, -0.0004890100000000, 0.0001872600000000 ] - [ 0.0045674600000000, -0.0004209300000000, -0.0021756900000000 ] - [ -0.0011433000000000, 0.0006570600000000, 0.0006883400000000 ] - [ 0.0003029500000000, -0.0002755500000000, 0.0001295700000000 ] - [ 0.0012009300000000, -0.0000637200000000, -0.0004237700000000 ] - [ -0.0001886600000000, -0.0033926000000000, 0.0012010300000000 ] - [ -0.0000011600000000, -0.0013877800000000, 0.0001851300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0009144500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006294400000000 ] - [ -0.0016187100000000, 0.0013028200000000, 0.0057252400000000 ] - [ -0.0002770800000000, -0.0025082900000000, -0.0015391000000000 ] - [ -0.0029729300000000, -0.0019363100000000, -0.0015374400000000 ] - [ -0.0054985300000000, -0.0048580200000000, 0.0056236400000000 ] - [ -0.0003189100000000, -0.0020532600000000, 0.0057252400000000 ] - [ 0.0023107800000000, 0.0010141800000000, -0.0015391000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022086900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015401000000000 ] - [ -0.0001904300000000, 0.0035427900000000, -0.0015374400000000 ] - [ -0.0014579000000000, 0.0071908800000000, 0.0056236400000000 ] - [ 0.0031633600000000, -0.0016064800000000, -0.0015374400000000 ] - [ 0.0069564300000000, -0.0023328600000000, 0.0056236400000000 ] - [ 0.0019376300000000, 0.0007504400000000, 0.0057252400000000 ] - [ -0.0020337000000000, 0.0014941000000000, -0.0015391000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001755400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004690800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010898400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026566900000000 ] - [ 0.0008773500000000, 0.0000553600000000, 0.0008140800000000 ] - [ 0.0006772700000000, -0.0007038300000000, -0.0017819700000000 ] - [ -0.0013147300000000, 0.0002836700000000, -0.0017805000000000 ] - [ -0.0011041500000000, 0.0010489800000000, 0.0007912000000000 ] - [ 0.0009030300000000, 0.0009967600000000, -0.0017805000000000 ] - [ 0.0014605200000000, 0.0004317300000000, 0.0007912000000000 ] - [ 0.0004117000000000, -0.0012804300000000, -0.0017805000000000 ] - [ -0.0003563700000000, -0.0014807100000000, 0.0007912000000000 ] - [ -0.0004866100000000, 0.0007321300000000, 0.0008140800000000 ] - [ 0.0002709000000000, 0.0009384500000000, -0.0017819700000000 ] - [ -0.0003907300000000, -0.0007874800000000, 0.0008140800000000 ] - [ -0.0009481700000000, -0.0002346200000000, -0.0017819700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0345916000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013954900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048663700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047734200000000 ] - [ 0.0020362000000000, 0.0018144000000000, -0.0016441500000000 ] - [ 0.0012271500000000, 0.0008334800000000, 0.0016556700000000 ] - [ -0.0003636100000000, -0.0000667600000000, 0.0006265500000000 ] - [ -0.0005754500000000, 0.0005310000000000, -0.0005707400000000 ] - [ 0.0003134600000000, 0.0003296900000000, -0.0005757900000000 ] - [ 0.0005230100000000, -0.0002630100000000, 0.0006277600000000 ] - [ 0.0000777200000000, -0.0012744300000000, -0.0005547400000000 ] - [ -0.0001886800000000, -0.0000196000000000, 0.0005997400000000 ] - [ -0.0017420000000000, 0.0004638800000000, -0.0004879200000000 ] - [ -0.0007478300000000, 0.0006274400000000, 0.0011217600000000 ] - [ 0.0012727300000000, 0.0012766800000000, -0.0004879200000000 ] - [ 0.0009172900000000, 0.0003339300000000, 0.0011217600000000 ] - [ 0.0010648300000000, 0.0007045200000000, -0.0005547400000000 ] - [ 0.0001113100000000, -0.0001536000000000, 0.0005997400000000 ] - [ 0.0010627400000000, -0.0006986300000000, 0.0009192600000000 ] - [ -0.0002170700000000, -0.0004869400000000, -0.0023594400000000 ] - [ -0.0004422400000000, 0.0001066200000000, -0.0005757900000000 ] - [ -0.0000337300000000, 0.0005844400000000, 0.0006277600000000 ] - [ -0.0002033300000000, 0.0017867500000000, 0.0018548900000000 ] - [ 0.0004345800000000, 0.0010085900000000, 0.0002558700000000 ] - [ 0.0016490400000000, -0.0007172900000000, 0.0018548900000000 ] - [ 0.0006561700000000, -0.0008806500000000, 0.0002558700000000 ] - [ 0.0001287900000000, -0.0004363000000000, -0.0005757900000000 ] - [ -0.0004892800000000, -0.0003214300000000, 0.0006277600000000 ] - [ 0.0004692700000000, -0.0017405500000000, -0.0004879200000000 ] - [ -0.0001694600000000, -0.0009613600000000, 0.0011217600000000 ] - [ -0.0011425500000000, 0.0005699100000000, -0.0005547400000000 ] - [ 0.0000773700000000, 0.0001732000000000, 0.0005997400000000 ] - [ 0.0000792500000000, -0.0000150800000000, 0.0005988700000000 ] - [ -0.0011320100000000, 0.0003735200000000, -0.0005462900000000 ] - [ -0.0011364100000000, -0.0005710500000000, 0.0009192600000000 ] - [ -0.0003131600000000, 0.0004314600000000, -0.0023594400000000 ] - [ -0.0000265700000000, 0.0000761700000000, 0.0005988700000000 ] - [ 0.0002425300000000, -0.0011671100000000, -0.0005462900000000 ] - [ 0.0000736600000000, 0.0012696800000000, 0.0009192600000000 ] - [ 0.0005302300000000, 0.0000554800000000, -0.0023594400000000 ] - [ -0.0000526800000000, -0.0000610900000000, 0.0005988700000000 ] - [ 0.0008894800000000, 0.0007935900000000, -0.0005462900000000 ] - [ -0.0014457100000000, -0.0010694600000000, 0.0018548900000000 ] - [ -0.0010907500000000, -0.0001279400000000, 0.0002558700000000 ] - [ 0.0001239900000000, 0.0003482800000000, 0.0006265500000000 ] - [ 0.0007475800000000, 0.0002328500000000, -0.0005707400000000 ] - [ -0.0025894200000000, 0.0008562000000000, -0.0016441500000000 ] - [ -0.0013354000000000, 0.0006460000000000, 0.0016556700000000 ] - [ 0.0002396300000000, -0.0002815200000000, 0.0006265500000000 ] - [ -0.0001721300000000, -0.0007638500000000, -0.0005707400000000 ] - [ 0.0005532200000000, -0.0026706000000000, -0.0016441500000000 ] - [ 0.0001082400000000, -0.0014794900000000, 0.0016556700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011060200000000, 0.0007755800000000, -0.0033087900000000 ] - [ -0.0000046400000000, -0.0000785200000000, 0.0008948700000000 ] - [ -0.0068203900000000, -0.0036767400000000, 0.0022799900000000 ] - [ -0.0002621600000000, -0.0030059300000000, -0.0001650200000000 ] - [ -0.0025490500000000, -0.0016517100000000, 0.0004095900000000 ] - [ 0.0019055700000000, -0.0010175500000000, 0.0023220400000000 ] - [ 0.0033808600000000, -0.0016624300000000, 0.0005354300000000 ] - [ 0.0026134800000000, 0.0013744700000000, -0.0000384500000000 ] - [ -0.0012305500000000, 0.0030249800000000, -0.0017691100000000 ] - [ 0.0000121600000000, 0.0000878100000000, -0.0001240400000000 ] - [ -0.0001302900000000, 0.0028444900000000, -0.0003789900000000 ] - [ 0.0001559200000000, 0.0021886600000000, 0.0002067000000000 ] - [ 0.0024683800000000, -0.0014899200000000, -0.0002971300000000 ] - [ 0.0014228000000000, -0.0013290200000000, 0.0000501600000000 ] - [ 0.0013393900000000, 0.0022144700000000, -0.0003528800000000 ] - [ -0.0024003900000000, 0.0014083100000000, -0.0000054500000000 ] - [ -0.0008098700000000, 0.0017263900000000, 0.0017573500000000 ] - [ -0.0000640600000000, 0.0003865400000000, 0.0000800700000000 ] - [ 0.0000333100000000, 0.0000196800000000, 0.0000129300000000 ] - [ -0.0041420700000000, -0.0000673200000000, 0.0037235500000000 ] - [ -0.0027620500000000, 0.0022295300000000, -0.0000631800000000 ] - [ 0.0009154200000000, -0.0004007000000000, 0.0000557700000000 ] - [ -0.0012131700000000, 0.0009253100000000, -0.0001413000000000 ] - [ -0.0008967900000000, 0.0032223400000000, 0.0006210400000000 ] - [ 0.0018123100000000, 0.0006307600000000, -0.0003329100000000 ] - [ 0.0039932600000000, -0.0003047400000000, 0.0001893900000000 ] - [ -0.0008319300000000, -0.0012046600000000, 0.0005414400000000 ] - [ -0.0034756200000000, -0.0009662000000000, -0.0022467300000000 ] - [ -0.0022041300000000, 0.0000276600000000, -0.0002105400000000 ] - [ -0.0001702200000000, 0.0010557200000000, 0.0000212000000000 ] - [ 0.0587278500000000, -0.0008950300000000, -0.0013030900000000 ] - [ -0.0008149100000000, -0.0000935500000000, -0.0005464600000000 ] - [ 0.0019871500000000, 0.0032851700000000, 0.0008584500000000 ] - [ 0.0000028700000000, 0.0000372500000000, 0.0000432400000000 ] - [ -0.0000135400000000, 0.0003622600000000, -0.0000891800000000 ] - [ 0.0001460100000000, 0.0002478000000000, 0.0002627100000000 ] - [ -0.0581845700000000, -0.0019901400000000, -0.0096359800000000 ] - [ 0.0011188600000000, 0.0006846800000000, 0.0006725900000000 ] - [ -0.0008471400000000, 0.0003168200000000, 0.0004302900000000 ] - [ -0.0016038700000000, 0.0017797000000000, -0.0013114500000000 ] - [ 0.0019409400000000, -0.0230201300000000, -0.0170047300000000 ] - [ 0.0004393900000000, -0.0002131800000000, 0.0000986500000000 ] - [ 0.0044777800000000, 0.0250231900000000, 0.0207412900000000 ] - [ -0.0003667300000000, -0.0001939700000000, 0.0000397800000000 ] - [ 0.0005860500000000, 0.0006379400000000, 0.0003361200000000 ] - [ -0.0010625500000000, 0.0006095900000000, -0.0004204300000000 ] - [ -0.0117938000000000, 0.0003127000000000, -0.0016437100000000 ] - [ 0.0006594800000000, 0.0003672700000000, 0.0007773600000000 ] - [ 0.0043620000000000, -0.0034688900000000, 0.0019961800000000 ] - [ 0.0000664400000000, -0.0001442400000000, -0.0000851800000000 ] - [ 0.0012226800000000, -0.0007497500000000, -0.0002642800000000 ] - [ 0.0008821500000000, -0.0016479600000000, -0.0006213500000000 ] - [ 0.0000591800000000, -0.0017819800000000, 0.0000399500000000 ] - [ -0.0001416300000000, 0.0003468300000000, -0.0000123200000000 ] - [ 0.0004530700000000, 0.0014422400000000, -0.0004684900000000 ] - [ 0.0009099700000000, 0.0012381400000000, 0.0008832200000000 ] - [ 0.0013879200000000, -0.0009583600000000, 0.0005877100000000 ] - [ 0.0008343600000000, -0.0012207800000000, -0.0001500400000000 ] - [ 0.0014976700000000, -0.0003175400000000, 0.0000068700000000 ] - [ -0.0002120800000000, -0.0003274200000000, -0.0000038700000000 ] - [ 0.0008730100000000, -0.0008068500000000, -0.0000669700000000 ] - [ 0.0000715800000000, -0.0012643900000000, -0.0004321500000000 ] - [ 0.0021638600000000, 0.0005152200000000, 0.0010299800000000 ] - [ 0.0001446400000000, 0.0001400700000000, -0.0000595600000000 ] - [ 0.0003899700000000, -0.0000096200000000, -0.0002522500000000 ] - [ 0.0006967300000000, -0.0004529400000000, 0.0004728400000000 ] - [ -0.0013166700000000, -0.0006841800000000, -0.0002203100000000 ] - [ -0.0016264900000000, -0.0001701100000000, -0.0005232000000000 ] - [ -0.0004020900000000, -0.0000590700000000, -0.0002250200000000 ] - [ -0.0011545000000000, -0.0009249400000000, 0.0005927700000000 ] - [ 0.0001127600000000, 0.0013912100000000, -0.0005300600000000 ] - [ 0.0026481700000000, 0.0006243000000000, 0.0018228300000000 ] - [ -0.0000344600000000, -0.0004257000000000, -0.0002100000000000 ] - [ 0.0003345000000000, -0.0008518900000000, 0.0001135500000000 ] - [ -0.0016846500000000, -0.0006190300000000, 0.0006684100000000 ] - [ -0.0016848800000000, -0.0004924300000000, 0.0001962600000000 ] - [ 0.0010740700000000, 0.0005070500000000, 0.0001673200000000 ] - [ 0.0035213700000000, 0.0007162000000000, -0.0010202900000000 ] - [ 0.0006527100000000, -0.0000733300000000, 0.0003232600000000 ] - [ -0.0011560500000000, 0.0006734600000000, 0.0003950000000000 ] - [ -0.0000822100000000, -0.0007414700000000, 0.0002182600000000 ] - [ -0.0002527000000000, -0.0024721100000000, -0.0019135900000000 ] - [ 0.0009813300000000, -0.0001179300000000, 0.0005627600000000 ] - [ 0.0000295600000000, -0.0013574500000000, 0.0004092900000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011444700000000, -0.0007829000000000, 0.0028538900000000 ] - [ 0.0000052800000000, 0.0000776500000000, -0.0013300200000000 ] - [ 0.0067545000000000, -0.0023758700000000, -0.0023184100000000 ] - [ 0.0001742100000000, -0.0030355900000000, 0.0001752300000000 ] - [ -0.0027415900000000, -0.0012978500000000, -0.0003716700000000 ] - [ -0.0071638700000000, -0.0019423200000000, -0.0023622700000000 ] - [ 0.0018997900000000, 0.0046352600000000, -0.0005472000000000 ] - [ 0.0026607400000000, 0.0015704800000000, 0.0000459300000000 ] - [ 0.0012197900000000, -0.0030197200000000, 0.0013008000000000 ] - [ -0.0000139800000000, -0.0000868600000000, -0.0003169800000000 ] - [ 0.0002151800000000, 0.0031968700000000, 0.0003806600000000 ] - [ -0.0000706000000000, 0.0038506300000000, -0.0002022300000000 ] - [ 0.0027195600000000, -0.0016039800000000, 0.0002962300000000 ] - [ 0.0037651300000000, -0.0017594900000000, -0.0000443100000000 ] - [ -0.0065271000000000, 0.0008631500000000, 0.0003124600000000 ] - [ -0.0027890700000000, 0.0016872800000000, 0.0000146000000000 ] - [ 0.0008002200000000, -0.0017103800000000, -0.0013038500000000 ] - [ 0.0000611700000000, -0.0003880300000000, 0.0003752900000000 ] - [ -0.0000326700000000, -0.0000193600000000, 0.0004458700000000 ] - [ 0.0043984500000000, 0.0001146900000000, -0.0033268100000000 ] - [ 0.0047641400000000, -0.0031947800000000, 0.0000491300000000 ] - [ 0.0010947700000000, -0.0005806300000000, -0.0000467900000000 ] - [ -0.0007989200000000, 0.0000471300000000, 0.0001462500000000 ] - [ -0.0011169100000000, -0.0022251500000000, -0.0006160400000000 ] - [ 0.0000413400000000, 0.0006305400000000, 0.0003398100000000 ] - [ -0.0021328500000000, 0.0015488500000000, -0.0001956900000000 ] - [ 0.0009800000000000, -0.0010217400000000, -0.0005386400000000 ] - [ 0.0036108000000000, -0.0012765700000000, 0.0022615600000000 ] - [ 0.0020477300000000, 0.0021827000000000, 0.0001888700000000 ] - [ 0.0000174800000000, 0.0011713600000000, -0.0000119800000000 ] - [ -0.0605822800000000, -0.0011784800000000, 0.0001455300000000 ] - [ -0.0010359500000000, -0.0011538300000000, 0.0005604200000000 ] - [ -0.0020014000000000, -0.0033140000000000, -0.0008652800000000 ] - [ -0.0000027400000000, -0.0000353600000000, -0.0000477400000000 ] - [ 0.0000165900000000, -0.0003599500000000, 0.0000930000000000 ] - [ -0.0001467100000000, -0.0002470200000000, -0.0002658200000000 ] - [ 0.0602687700000000, 0.0038751200000000, 0.0116508900000000 ] - [ 0.0012330600000000, 0.0007112200000000, 0.0000247400000000 ] - [ -0.0000671900000000, -0.0001143000000000, -0.0004353100000000 ] - [ 0.0006834900000000, -0.0015635100000000, 0.0013064200000000 ] - [ -0.0009868600000000, 0.0229870300000000, 0.0170836200000000 ] - [ 0.0004699800000000, 0.0000053900000000, -0.0001036800000000 ] - [ -0.0046494300000000, -0.0248623600000000, -0.0206138100000000 ] - [ 0.0002108800000000, 0.0001238800000000, -0.0000454400000000 ] - [ -0.0029694300000000, 0.0007008300000000, -0.0010325600000000 ] - [ -0.0013285500000000, 0.0007284200000000, -0.0002983100000000 ] - [ 0.0141513600000000, 0.0010413400000000, 0.0007211900000000 ] - [ 0.0016944800000000, 0.0010345800000000, -0.0015017500000000 ] - [ -0.0041934200000000, 0.0033412700000000, -0.0019613500000000 ] - [ 0.0000660900000000, 0.0000474200000000, 0.0000801700000000 ] - [ 0.0011665600000000, -0.0005875800000000, -0.0004530400000000 ] - [ 0.0015072100000000, 0.0003000000000000, -0.0000861900000000 ] - [ -0.0003368700000000, 0.0026582300000000, -0.0000352700000000 ] - [ -0.0001362400000000, 0.0005463900000000, 0.0000082700000000 ] - [ -0.0004813400000000, 0.0012974000000000, 0.0011821600000000 ] - [ -0.0009421000000000, 0.0015022100000000, -0.0001816200000000 ] - [ 0.0009997100000000, -0.0003771300000000, 0.0001238500000000 ] - [ 0.0015524300000000, -0.0001217200000000, 0.0008567400000000 ] - [ -0.0021328500000000, -0.0003654200000000, -0.0000009400000000 ] - [ -0.0004299900000000, -0.0003612000000000, -0.0000003400000000 ] - [ -0.0008451800000000, -0.0019306400000000, -0.0006358100000000 ] - [ -0.0000354300000000, -0.0014749200000000, -0.0002879300000000 ] - [ -0.0021499200000000, -0.0003299900000000, -0.0010103100000000 ] - [ -0.0001300000000000, 0.0000317600000000, 0.0000545200000000 ] - [ -0.0004053100000000, -0.0001640500000000, 0.0002504900000000 ] - [ -0.0007094300000000, 0.0002919000000000, -0.0004751200000000 ] - [ -0.0010401900000000, -0.0007197000000000, -0.0004978200000000 ] - [ -0.0007331600000000, -0.0012329400000000, -0.0001815500000000 ] - [ 0.0005532900000000, 0.0001195900000000, 0.0002181800000000 ] - [ 0.0013070900000000, 0.0009957400000000, -0.0005874400000000 ] - [ -0.0001469400000000, 0.0013466500000000, -0.0001878500000000 ] - [ -0.0026991500000000, 0.0021246700000000, -0.0025497700000000 ] - [ -0.0001023900000000, 0.0005219700000000, 0.0002076100000000 ] - [ -0.0004683500000000, 0.0009424600000000, -0.0001132100000000 ] - [ -0.0006725000000000, -0.0007854100000000, 0.0000445300000000 ] - [ -0.0006726800000000, -0.0009052600000000, 0.0005128800000000 ] - [ -0.0004341100000000, 0.0001818400000000, -0.0001701700000000 ] - [ -0.0028660300000000, -0.0000266900000000, 0.0009969400000000 ] - [ -0.0030396300000000, 0.0014024900000000, 0.0003977200000000 ] - [ -0.0012332800000000, 0.0006664800000000, 0.0003117100000000 ] - [ 0.0003535600000000, -0.0001453600000000, -0.0002244900000000 ] - [ 0.0005257800000000, 0.0015692300000000, 0.0019041400000000 ] - [ -0.0009453900000000, -0.0026130900000000, 0.0001623300000000 ] - [ 0.0000048500000000, -0.0013809400000000, 0.0002982000000000 ]- atom: 37 displacement: [ -0.0049999999992276, 0.0086602540382903, 0.0000000000000000 ] forces: - [ -0.0012508500000000, 0.0021301800000000, -0.0001929600000000 ] - [ 0.0001618700000000, 0.0005411100000000, -0.0009450700000000 ] - [ 0.0037031100000000, 0.0000834000000000, -0.0000755900000000 ] - [ -0.0000218800000000, -0.0028943100000000, -0.0003469400000000 ] - [ -0.0027269000000000, -0.0006350600000000, -0.0006102600000000 ] - [ -0.0050634300000000, 0.0017236200000000, -0.0016865000000000 ] - [ 0.0005222900000000, -0.0028747100000000, 0.0006460600000000 ] - [ 0.0025090600000000, 0.0013950800000000, -0.0002416800000000 ] - [ 0.0033168700000000, -0.0048511000000000, 0.0032389300000000 ] - [ 0.0001293700000000, -0.0001893000000000, -0.0008147700000000 ] - [ -0.0000946100000000, 0.0024979400000000, 0.0000524900000000 ] - [ -0.0003609600000000, 0.0021541300000000, -0.0004709000000000 ] - [ 0.0024675300000000, -0.0017849600000000, 0.0000593800000000 ] - [ 0.0027445300000000, -0.0019206600000000, -0.0003678200000000 ] - [ -0.0033692400000000, 0.0012926300000000, 0.0023241600000000 ] - [ -0.0026388700000000, 0.0015612200000000, -0.0005197400000000 ] - [ 0.0022689700000000, -0.0034220200000000, -0.0025579600000000 ] - [ 0.0003986300000000, -0.0004713500000000, 0.0002890500000000 ] - [ 0.0000177400000000, 0.0001364000000000, -0.0002229800000000 ] - [ 0.0015332300000000, 0.0049487600000000, 0.0005053300000000 ] - [ 0.0053480100000000, -0.0040591500000000, 0.0004568000000000 ] - [ 0.0010961900000000, -0.0007011500000000, -0.0004681700000000 ] - [ 0.0004520300000000, 0.0007786200000000, 0.0009694400000000 ] - [ 0.0008315100000000, -0.0019894900000000, -0.0029082300000000 ] - [ 0.0004069600000000, 0.0005401600000000, -0.0012522300000000 ] - [ -0.0010822200000000, -0.0000171000000000, 0.0013726800000000 ] - [ 0.0005054900000000, -0.0010765000000000, -0.0009733600000000 ] - [ 0.0016983200000000, -0.0011601000000000, 0.0018444000000000 ] - [ -0.0007477300000000, 0.0007738200000000, 0.0009704900000000 ] - [ -0.0000059700000000, 0.0011351500000000, -0.0003938500000000 ] - [ -0.0304877800000000, 0.1206366200000000, 0.0985783600000000 ] - [ -0.0010090600000000, -0.0003444100000000, -0.0004694700000000 ] - [ 0.0021460000000000, 0.0010129600000000, 0.0005420300000000 ] - [ 0.0000350000000000, -0.0000019600000000, 0.0000898900000000 ] - [ 0.0006408900000000, -0.0000987200000000, -0.0004505300000000 ] - [ -0.0000035400000000, -0.0000419000000000, 0.0001870600000000 ] - [ 0.0279860900000000, -0.1469931100000000, -0.1287768600000000 ] - [ 0.0011904600000000, 0.0006234800000000, 0.0006247900000000 ] - [ -0.0001251800000000, -0.0000300300000000, 0.0003600500000000 ] - [ 0.0006270100000000, -0.0005753200000000, -0.0001396100000000 ] - [ -0.0140822600000000, 0.0263897300000000, 0.0281485700000000 ] - [ 0.0005475300000000, -0.0002474100000000, 0.0001611000000000 ] - [ 0.0144512100000000, 0.0015200000000000, 0.0109895900000000 ] - [ -0.0000344400000000, -0.0001227300000000, 0.0001950700000000 ] - [ -0.0028966500000000, 0.0006742700000000, -0.0014275000000000 ] - [ -0.0012084900000000, 0.0007211300000000, 0.0000150000000000 ] - [ 0.0073447500000000, -0.0092409800000000, -0.0063260200000000 ] - [ 0.0011439300000000, 0.0005277600000000, 0.0000459200000000 ] - [ -0.0060572000000000, 0.0015834700000000, -0.0021947200000000 ] - [ -0.0000326900000000, -0.0000445600000000, 0.0002487100000000 ] - [ 0.0009651900000000, -0.0006484500000000, -0.0006440300000000 ] - [ 0.0000191400000000, 0.0017338900000000, 0.0019129700000000 ] - [ -0.0009732100000000, 0.0033573600000000, -0.0002510500000000 ] - [ -0.0001611900000000, 0.0006382100000000, 0.0001692500000000 ] - [ -0.0006208300000000, 0.0009559000000000, 0.0013529400000000 ] - [ 0.0001195700000000, 0.0011084900000000, -0.0000672800000000 ] - [ 0.0001308400000000, -0.0002083900000000, -0.0019104300000000 ] - [ 0.0013272900000000, -0.0000507000000000, 0.0016221100000000 ] - [ -0.0014963300000000, 0.0018117100000000, -0.0001466900000000 ] - [ -0.0004343300000000, -0.0003084700000000, 0.0001607500000000 ] - [ 0.0008626500000000, -0.0008682000000000, -0.0006002100000000 ] - [ -0.0000197000000000, -0.0013278600000000, -0.0000428900000000 ] - [ -0.0002933300000000, 0.0000655500000000, -0.0008679100000000 ] - [ -0.0000498500000000, 0.0000492600000000, 0.0002110800000000 ] - [ -0.0004873500000000, -0.0001308800000000, 0.0005422800000000 ] - [ -0.0007180700000000, 0.0001331900000000, -0.0005417700000000 ] - [ -0.0010902800000000, -0.0004198400000000, 0.0002590100000000 ] - [ -0.0004890600000000, 0.0002344800000000, -0.0012747900000000 ] - [ 0.0003953600000000, -0.0000775000000000, 0.0007388700000000 ] - [ 0.0005463200000000, 0.0006392100000000, -0.0018212300000000 ] - [ 0.0000803300000000, 0.0012444300000000, 0.0002299500000000 ] - [ -0.0015171500000000, 0.0010754300000000, -0.0022817100000000 ] - [ -0.0006134500000000, 0.0008953600000000, 0.0003855000000000 ] - [ -0.0012900600000000, 0.0015222900000000, 0.0000037700000000 ] - [ -0.0007405000000000, -0.0001968400000000, 0.0012164800000000 ] - [ -0.0008492600000000, -0.0002554700000000, -0.0001039600000000 ] - [ 0.0000587900000000, 0.0002509600000000, 0.0002950400000000 ] - [ -0.0011217400000000, 0.0001607700000000, 0.0001992700000000 ] - [ -0.0024351100000000, 0.0010616900000000, 0.0001939300000000 ] - [ -0.0012522600000000, 0.0006487200000000, 0.0006160000000000 ] - [ -0.0001216600000000, -0.0008362500000000, -0.0000696100000000 ] - [ -0.0010154400000000, 0.0007210400000000, 0.0023121900000000 ] - [ 0.0002951300000000, -0.0012040400000000, -0.0004690800000000 ] - [ 0.0000649300000000, -0.0013686000000000, 0.0005895800000000 ]- atom: 37 displacement: [ 0.0049999999992276, -0.0086602540382903, 0.0000000000000000 ] forces: - [ 0.0012892900000000, -0.0021464600000000, -0.0002482400000000 ] - [ -0.0001611700000000, -0.0005449600000000, 0.0005005800000000 ] - [ -0.0038031700000000, -0.0061078200000000, 0.0000779400000000 ] - [ -0.0000654200000000, -0.0031452300000000, 0.0003484900000000 ] - [ -0.0025601000000000, -0.0023113000000000, 0.0006413100000000 ] - [ -0.0001860300000000, -0.0046901400000000, 0.0017013400000000 ] - [ 0.0047444700000000, 0.0058455500000000, -0.0006482100000000 ] - [ 0.0027631900000000, 0.0015498100000000, 0.0002424000000000 ] - [ -0.0033158600000000, 0.0048467500000000, -0.0036646700000000 ] - [ -0.0001314400000000, 0.0001919600000000, 0.0003658700000000 ] - [ 0.0001862100000000, 0.0035440600000000, -0.0000564900000000 ] - [ 0.0004547500000000, 0.0038882400000000, 0.0004742800000000 ] - [ 0.0027167000000000, -0.0013089500000000, -0.0000625000000000 ] - [ 0.0024366900000000, -0.0011726400000000, 0.0003701800000000 ] - [ -0.0017728400000000, 0.0014626400000000, -0.0021812500000000 ] - [ -0.0025471200000000, 0.0015304000000000, 0.0005220900000000 ] - [ -0.0022751300000000, 0.0034220900000000, 0.0029831400000000 ] - [ -0.0004009200000000, 0.0004734200000000, 0.0001616100000000 ] - [ -0.0000162700000000, -0.0001372400000000, 0.0006734800000000 ] - [ -0.0014783600000000, -0.0049777400000000, -0.0000794900000000 ] - [ -0.0033675500000000, 0.0030800400000000, -0.0004545500000000 ] - [ 0.0009147200000000, -0.0002811000000000, 0.0004701400000000 ] - [ -0.0024700600000000, 0.0001825700000000, -0.0009851800000000 ] - [ -0.0028531000000000, 0.0029730200000000, 0.0029329700000000 ] - [ 0.0014378100000000, 0.0007190200000000, 0.0012555500000000 ] - [ 0.0029239000000000, 0.0012750400000000, -0.0013769900000000 ] - [ -0.0003527200000000, -0.0011444600000000, 0.0009684800000000 ] - [ -0.0015492300000000, -0.0010637100000000, -0.0018433700000000 ] - [ 0.0006309200000000, 0.0014733900000000, -0.0009732500000000 ] - [ -0.0001453300000000, 0.0010938500000000, 0.0003953000000000 ] - [ 0.0292961900000000, -0.1201460900000000, -0.0944261900000000 ] - [ -0.0008426300000000, -0.0009004000000000, 0.0004720700000000 ] - [ -0.0021501800000000, -0.0010025600000000, -0.0005411500000000 ] - [ -0.0000343900000000, 0.0000039900000000, -0.0000914700000000 ] - [ -0.0006435700000000, 0.0001027800000000, 0.0004529900000000 ] - [ 0.0000049300000000, 0.0000450500000000, -0.0001858700000000 ] - [ -0.0261419900000000, 0.1467729400000000, 0.1248876900000000 ] - [ 0.0011633900000000, 0.0007754200000000, 0.0000832200000000 ] - [ -0.0007826300000000, 0.0002282200000000, -0.0003650800000000 ] - [ -0.0015359800000000, 0.0007726800000000, 0.0001448700000000 ] - [ 0.0146458000000000, -0.0260808200000000, -0.0275814600000000 ] - [ 0.0003596600000000, 0.0000413500000000, -0.0001623100000000 ] - [ -0.0145582900000000, -0.0017725300000000, -0.0110234700000000 ] - [ -0.0001224700000000, 0.0000479900000000, -0.0001963800000000 ] - [ 0.0005191700000000, 0.0006694000000000, 0.0007242000000000 ] - [ -0.0011828600000000, 0.0006189900000000, -0.0007319100000000 ] - [ -0.0049902800000000, 0.0105979600000000, 0.0053375300000000 ] - [ 0.0012101300000000, 0.0008716900000000, -0.0007581900000000 ] - [ 0.0062579300000000, -0.0016859600000000, 0.0022215800000000 ] - [ 0.0001689000000000, -0.0000504000000000, -0.0002504200000000 ] - [ 0.0014252700000000, -0.0006892800000000, -0.0000648300000000 ] - [ 0.0023756000000000, -0.0030868300000000, -0.0026510600000000 ] - [ 0.0007067200000000, -0.0024688000000000, 0.0002501000000000 ] - [ -0.0001163500000000, 0.0002513500000000, -0.0001703000000000 ] - [ 0.0005857100000000, 0.0017799600000000, -0.0006317900000000 ] - [ -0.0001568300000000, 0.0016320000000000, 0.0007818000000000 ] - [ 0.0022646800000000, -0.0011214600000000, 0.0026547600000000 ] - [ 0.0010613800000000, -0.0012904700000000, -0.0009174500000000 ] - [ 0.0008446000000000, -0.0025245600000000, 0.0001429700000000 ] - [ -0.0002036800000000, -0.0003794600000000, -0.0001617800000000 ] - [ -0.0008414100000000, -0.0018815100000000, -0.0001128700000000 ] - [ 0.0000555400000000, -0.0014134900000000, -0.0006747600000000 ] - [ 0.0002970700000000, 0.0000997200000000, 0.0008710300000000 ] - [ 0.0000628700000000, 0.0001242400000000, -0.0002123400000000 ] - [ 0.0004707400000000, -0.0000516100000000, -0.0005379700000000 ] - [ 0.0007029500000000, -0.0003123400000000, 0.0005391100000000 ] - [ -0.0012655100000000, -0.0009845700000000, -0.0009767300000000 ] - [ -0.0018626300000000, -0.0016392300000000, 0.0005605700000000 ] - [ -0.0002349100000000, 0.0001425400000000, -0.0007387100000000 ] - [ -0.0003855700000000, -0.0005694400000000, 0.0018158500000000 ] - [ -0.0001141500000000, 0.0014937700000000, -0.0009458200000000 ] - [ 0.0014801800000000, 0.0016613000000000, 0.0015630100000000 ] - [ 0.0004782200000000, -0.0007924400000000, -0.0003775300000000 ] - [ 0.0011584900000000, -0.0014272500000000, -0.0000096700000000 ] - [ -0.0016107300000000, -0.0012103300000000, -0.0004997800000000 ] - [ -0.0015053900000000, -0.0011470600000000, 0.0008193700000000 ] - [ 0.0005729700000000, 0.0004347300000000, -0.0002966100000000 ] - [ 0.0017566300000000, 0.0005244000000000, -0.0002004600000000 ] - [ 0.0000523400000000, 0.0002810500000000, 0.0005142900000000 ] - [ -0.0011394900000000, 0.0006918100000000, 0.0000990900000000 ] - [ 0.0003971300000000, -0.0000374700000000, 0.0000675900000000 ] - [ 0.0013011600000000, -0.0016061800000000, -0.0023298100000000 ] - [ -0.0002723000000000, -0.0015400700000000, 0.0011832200000000 ] - [ -0.0000289700000000, -0.0013728300000000, 0.0001262900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0060780000000000, 0.0004180200000000, -0.0014853900000000 ] - [ 0.0011078400000000, 0.0003257000000000, -0.0024399300000000 ] - [ 0.0022907400000000, -0.0019336400000000, 0.0040929700000000 ] - [ -0.0003459700000000, -0.0029810100000000, -0.0025686700000000 ] - [ -0.0004704000000000, -0.0009063900000000, -0.0071042100000000 ] - [ -0.0013234100000000, 0.0000624300000000, 0.0064523800000000 ] - [ 0.0015192500000000, -0.0025804400000000, 0.0031866400000000 ] - [ 0.0025727300000000, 0.0014700500000000, -0.0022411900000000 ] - [ 0.0000923700000000, -0.0000097200000000, 0.0049840700000000 ] - [ 0.0001579100000000, -0.0001030300000000, -0.0025294100000000 ] - [ 0.0000140600000000, 0.0030419900000000, -0.0012618400000000 ] - [ 0.0000784900000000, 0.0025149900000000, 0.0005920500000000 ] - [ 0.0025693900000000, -0.0017337700000000, -0.0011371000000000 ] - [ 0.0024066700000000, -0.0016420400000000, 0.0005392600000000 ] - [ -0.0026914000000000, 0.0029947200000000, 0.0098100700000000 ] - [ -0.0024221400000000, 0.0011178000000000, -0.0025469200000000 ] - [ 0.0015263300000000, -0.0020135000000000, -0.0008929600000000 ] - [ -0.0004386500000000, 0.0005916200000000, -0.0014395500000000 ] - [ -0.0001829200000000, -0.0000560200000000, -0.0023218300000000 ] - [ 0.0036990400000000, 0.0020160900000000, 0.0072973500000000 ] - [ -0.0002875100000000, -0.0011109400000000, 0.0029336300000000 ] - [ 0.0012061500000000, -0.0005685700000000, -0.0021608500000000 ] - [ -0.0008603200000000, 0.0021764200000000, -0.0019397700000000 ] - [ -0.0006946500000000, -0.0048159200000000, -0.0003858400000000 ] - [ 0.0003684600000000, -0.0012447400000000, -0.0024400500000000 ] - [ 0.0026443300000000, 0.0058621700000000, 0.0005423300000000 ] - [ 0.0003368600000000, -0.0014715100000000, -0.0017339700000000 ] - [ -0.0012095100000000, 0.0003511900000000, 0.0006094700000000 ] - [ 0.0000478800000000, 0.0015562100000000, 0.0030496200000000 ] - [ -0.0001437500000000, 0.0012337800000000, -0.0021513900000000 ] - [ -0.0013726700000000, 0.1144880800000000, 0.2265302000000000 ] - [ -0.0010434600000000, 0.0005688300000000, -0.0048898100000000 ] - [ 0.0016779600000000, 0.0019656600000000, -0.0019841600000000 ] - [ -0.0001866100000000, -0.0002942300000000, 0.0012849900000000 ] - [ -0.0005081900000000, -0.0005541400000000, -0.0001212500000000 ] - [ 0.0007309300000000, 0.0011712100000000, 0.0014845300000000 ] - [ -0.0093183300000000, -0.1565310100000000, -0.2972212400000000 ] - [ 0.0014874600000000, 0.0012048300000000, 0.0038722400000000 ] - [ -0.0000245300000000, 0.0008624500000000, 0.0013522300000000 ] - [ -0.0015786000000000, -0.0021191400000000, 0.0006339500000000 ] - [ -0.0071609200000000, 0.0156123700000000, -0.0000534400000000 ] - [ 0.0007206400000000, -0.0005389600000000, 0.0014987400000000 ] - [ 0.0110648100000000, 0.0177736800000000, 0.0015629400000000 ] - [ -0.0004194000000000, -0.0004440400000000, 0.0015231500000000 ] - [ -0.0011572500000000, 0.0003507900000000, -0.0015125100000000 ] - [ -0.0009479200000000, 0.0008788700000000, 0.0009574500000000 ] - [ 0.0023532100000000, 0.0081848800000000, 0.0468809600000000 ] - [ 0.0000317200000000, -0.0004139200000000, 0.0049201500000000 ] - [ 0.0016868000000000, -0.0003704000000000, -0.0025429400000000 ] - [ -0.0001399000000000, 0.0000161500000000, 0.0011050800000000 ] - [ 0.0007763500000000, -0.0010942800000000, 0.0012914800000000 ] - [ 0.0009270700000000, 0.0017088800000000, -0.0018415600000000 ] - [ 0.0000107500000000, 0.0010742600000000, -0.0012074800000000 ] - [ -0.0001592400000000, 0.0005066500000000, 0.0009969000000000 ] - [ -0.0013009300000000, 0.0015131300000000, 0.0011648300000000 ] - [ 0.0022373600000000, 0.0003160300000000, 0.0010197900000000 ] - [ 0.0012998500000000, -0.0012106400000000, 0.0010073100000000 ] - [ 0.0013590100000000, 0.0003908700000000, 0.0011735400000000 ] - [ -0.0007118600000000, -0.0007730600000000, -0.0012363800000000 ] - [ -0.0003220000000000, -0.0003449100000000, 0.0010222100000000 ] - [ 0.0011051500000000, -0.0011921000000000, -0.0015117200000000 ] - [ -0.0003430800000000, -0.0012146300000000, 0.0009566300000000 ] - [ -0.0001390300000000, -0.0002910200000000, -0.0022845200000000 ] - [ 0.0000333300000000, -0.0000133600000000, 0.0010796600000000 ] - [ -0.0001872400000000, 0.0000950800000000, 0.0007854100000000 ] - [ -0.0000384000000000, -0.0011173000000000, -0.0004714800000000 ] - [ -0.0010243000000000, 0.0000887000000000, 0.0015236500000000 ] - [ -0.0013309300000000, -0.0018566000000000, -0.0028841600000000 ] - [ 0.0001070200000000, 0.0013664200000000, 0.0015088700000000 ] - [ 0.0000365400000000, -0.0046904100000000, 0.0009703900000000 ] - [ -0.0003234900000000, 0.0014201700000000, 0.0012921200000000 ] - [ 0.0022482400000000, 0.0003514100000000, -0.0018378100000000 ] - [ 0.0001481100000000, -0.0000895300000000, 0.0008184700000000 ] - [ -0.0007986700000000, 0.0015868200000000, -0.0004825000000000 ] - [ -0.0010048000000000, -0.0000810500000000, 0.0011573500000000 ] - [ -0.0014735300000000, -0.0018705300000000, 0.0011635700000000 ] - [ 0.0003574100000000, 0.0003202100000000, 0.0010092600000000 ] - [ 0.0007620100000000, 0.0004017900000000, 0.0002751000000000 ] - [ -0.0005691200000000, 0.0012481100000000, -0.0022283900000000 ] - [ -0.0014788500000000, 0.0005531600000000, 0.0019271500000000 ] - [ 0.0007658200000000, -0.0015709700000000, 0.0014958600000000 ] - [ -0.0025114400000000, 0.0028766600000000, 0.0020580100000000 ] - [ -0.0001313500000000, -0.0012250000000000, -0.0022296600000000 ] - [ 0.0002886400000000, -0.0015569000000000, 0.0019279000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0060624700000000, -0.0004264200000000, 0.0010735800000000 ] - [ -0.0011222800000000, -0.0003292600000000, 0.0019932000000000 ] - [ -0.0024125800000000, -0.0041069200000000, -0.0040797100000000 ] - [ 0.0002709500000000, -0.0030582900000000, 0.0025792100000000 ] - [ -0.0047829600000000, -0.0020424100000000, 0.0070842400000000 ] - [ -0.0041985400000000, -0.0030959700000000, -0.0071648300000000 ] - [ 0.0037541600000000, 0.0055552900000000, -0.0031926000000000 ] - [ 0.0026974200000000, 0.0014770000000000, 0.0022482000000000 ] - [ -0.0000957500000000, 0.0000179200000000, -0.0054692100000000 ] - [ -0.0001554400000000, 0.0000999100000000, 0.0020932300000000 ] - [ 0.0000660800000000, 0.0029966800000000, 0.0012772000000000 ] - [ 0.0000054700000000, 0.0035261100000000, -0.0006103000000000 ] - [ 0.0026196800000000, -0.0013557100000000, 0.0011524300000000 ] - [ 0.0027793200000000, -0.0014492000000000, -0.0005585300000000 ] - [ -0.0024805500000000, -0.0000359200000000, -0.0097622700000000 ] - [ -0.0027700200000000, 0.0019807400000000, 0.0025577700000000 ] - [ -0.0015289500000000, 0.0020183700000000, 0.0013668500000000 ] - [ 0.0004434300000000, -0.0005998200000000, 0.0018890800000000 ] - [ 0.0001767400000000, 0.0000554900000000, 0.0027799200000000 ] - [ -0.0036381600000000, -0.0020105400000000, -0.0069367600000000 ] - [ 0.0023518000000000, 0.0001250800000000, -0.0029410500000000 ] - [ 0.0008191700000000, -0.0004038900000000, 0.0021670000000000 ] - [ -0.0011684700000000, -0.0011878600000000, 0.0019594700000000 ] - [ -0.0013354500000000, 0.0058254200000000, 0.0003660600000000 ] - [ 0.0014784400000000, 0.0025018300000000, 0.0024600300000000 ] - [ -0.0008143200000000, -0.0046282900000000, -0.0005627300000000 ] - [ -0.0001650300000000, -0.0007721900000000, 0.0017517500000000 ] - [ 0.0014009500000000, -0.0025956300000000, -0.0006426100000000 ] - [ -0.0002209700000000, 0.0006839200000000, -0.0030520800000000 ] - [ -0.0000240700000000, 0.0010036400000000, 0.0021574100000000 ] - [ -0.0005718500000000, -0.1066446600000000, -0.2159831400000000 ] - [ -0.0008072600000000, -0.0018590700000000, 0.0049159900000000 ] - [ -0.0016694200000000, -0.0019529600000000, 0.0020188700000000 ] - [ 0.0001840000000000, 0.0002907700000000, -0.0012889900000000 ] - [ 0.0005074400000000, 0.0005510800000000, 0.0001105200000000 ] - [ -0.0007395900000000, -0.0011847700000000, -0.0014920200000000 ] - [ 0.0119956600000000, 0.1487788500000000, 0.2872664300000000 ] - [ 0.0008622500000000, 0.0001891800000000, -0.0031960100000000 ] - [ -0.0009101600000000, -0.0006368700000000, -0.0013589100000000 ] - [ 0.0006567900000000, 0.0023517300000000, -0.0006274000000000 ] - [ 0.0081177400000000, -0.0158122400000000, -0.0000990000000000 ] - [ 0.0002104200000000, 0.0003278000000000, -0.0015053500000000 ] - [ -0.0112137100000000, -0.0177742900000000, -0.0017377900000000 ] - [ 0.0002859900000000, 0.0004063500000000, -0.0015295400000000 ] - [ -0.0012370600000000, 0.0009864700000000, 0.0008122300000000 ] - [ -0.0014352200000000, 0.0004557000000000, -0.0016469200000000 ] - [ 0.0000095100000000, -0.0066689600000000, -0.0464008500000000 ] - [ 0.0023316200000000, 0.0018184300000000, -0.0056503100000000 ] - [ -0.0016260700000000, 0.0002888900000000, 0.0025293700000000 ] - [ 0.0002487400000000, -0.0001142000000000, -0.0011082800000000 ] - [ 0.0016083300000000, -0.0002429100000000, -0.0019945400000000 ] - [ 0.0014537900000000, -0.0030602700000000, 0.0011773600000000 ] - [ -0.0002965300000000, -0.0001450300000000, 0.0012114000000000 ] - [ -0.0001203800000000, 0.0004168400000000, -0.0009991500000000 ] - [ 0.0012627400000000, 0.0012201500000000, -0.0004905600000000 ] - [ -0.0023077300000000, 0.0024293500000000, -0.0003193000000000 ] - [ 0.0010807400000000, -0.0001315900000000, -0.0003387700000000 ] - [ 0.0010255200000000, -0.0017333800000000, -0.0004766500000000 ] - [ 0.0000451100000000, 0.0000744300000000, 0.0012414100000000 ] - [ -0.0003436900000000, -0.0003614000000000, -0.0010252000000000 ] - [ -0.0010714700000000, -0.0015416800000000, 0.0008135700000000 ] - [ 0.0003814300000000, -0.0015175600000000, -0.0016480100000000 ] - [ 0.0001710100000000, 0.0004359400000000, 0.0022844100000000 ] - [ -0.0000039700000000, 0.0001616700000000, -0.0010824800000000 ] - [ 0.0001574300000000, -0.0002418400000000, -0.0007934000000000 ] - [ 0.0000044000000000, 0.0009738900000000, 0.0004829700000000 ] - [ -0.0013237100000000, -0.0014844600000000, -0.0022237200000000 ] - [ -0.0010114000000000, 0.0004729200000000, 0.0022203400000000 ] - [ 0.0000313900000000, -0.0013100700000000, -0.0015148900000000 ] - [ 0.0001048800000000, 0.0047793300000000, -0.0009673100000000 ] - [ 0.0002776600000000, 0.0013156800000000, -0.0019943400000000 ] - [ -0.0022932300000000, 0.0023809600000000, 0.0011797800000000 ] - [ -0.0002547800000000, 0.0001817600000000, -0.0008280600000000 ] - [ 0.0006958900000000, -0.0014979300000000, 0.0004921000000000 ] - [ -0.0013438700000000, -0.0013142400000000, -0.0004827100000000 ] - [ -0.0008714800000000, 0.0004813000000000, -0.0004703600000000 ] - [ 0.0003058300000000, 0.0003848400000000, -0.0010155700000000 ] - [ -0.0001114100000000, 0.0003023200000000, -0.0002580200000000 ] - [ -0.0018208300000000, 0.0000901100000000, 0.0029294600000000 ] - [ -0.0009028400000000, 0.0007817100000000, -0.0012426900000000 ] - [ -0.0004801600000000, 0.0006384300000000, -0.0014997200000000 ] - [ 0.0028251200000000, -0.0038232900000000, -0.0020661700000000 ] - [ 0.0001650300000000, -0.0015084500000000, 0.0029275900000000 ] - [ -0.0002511600000000, -0.0011738400000000, -0.0012415700000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035699400000000, 0.0009025200000000, 0.0007331200000000 ] - [ 0.0003416600000000, 0.0000357300000000, -0.0009279000000000 ] - [ -0.0009205100000000, -0.0028989500000000, -0.0003305800000000 ] - [ -0.0009205100000000, -0.0028989500000000, 0.0003305800000000 ] - [ -0.0036705600000000, -0.0099693300000000, 0.0000000000000000 ] - [ -0.0026110100000000, -0.0015246900000000, 0.0000000000000000 ] - [ 0.0049282700000000, 0.0007903000000000, -0.0023648400000000 ] - [ 0.0049282700000000, 0.0007903000000000, 0.0023648400000000 ] - [ -0.0003726200000000, 0.0000502600000000, -0.0007030000000000 ] - [ -0.0059588400000000, 0.0018563300000000, 0.0042915000000000 ] - [ -0.0025713000000000, -0.0009000200000000, 0.0000000000000000 ] - [ 0.0000622100000000, 0.0028300600000000, 0.0000000000000000 ] - [ 0.0019195200000000, 0.0040227800000000, 0.0000000000000000 ] - [ 0.0025234400000000, -0.0013646700000000, 0.0000000000000000 ] - [ -0.0022892800000000, 0.0013006200000000, 0.0000874500000000 ] - [ -0.0022892800000000, 0.0013006200000000, -0.0000874500000000 ] - [ -0.0059588400000000, 0.0018563300000000, -0.0042915000000000 ] - [ -0.0003726200000000, 0.0000502600000000, 0.0007030000000000 ] - [ 0.0035699400000000, 0.0009025200000000, -0.0007331200000000 ] - [ 0.0003416600000000, 0.0000357300000000, 0.0009279000000000 ] - [ -0.0006505900000000, 0.0021317900000000, -0.0000443200000000 ] - [ -0.0006505900000000, 0.0021317900000000, 0.0000443200000000 ] - [ -0.0047033900000000, 0.0033913100000000, 0.0000000000000000 ] - [ -0.0011443100000000, 0.0006893000000000, 0.0000000000000000 ] - [ 0.1962103700000000, -0.1049691000000000, 0.0000000000000000 ] - [ 0.0012741500000000, 0.0002336800000000, 0.0000000000000000 ] - [ -0.0077464900000000, -0.0026428200000000, 0.0000000000000000 ] - [ -0.0002306900000000, -0.0011369200000000, 0.0000000000000000 ] - [ -0.0026765400000000, 0.0009479500000000, 0.0032622500000000 ] - [ -0.0026765400000000, 0.0009479500000000, -0.0032622500000000 ] - [ 0.0009516200000000, -0.0008197800000000, -0.0012824500000000 ] - [ 0.0009516200000000, -0.0008197800000000, 0.0012824500000000 ] - [ -0.0000864800000000, -0.0000435100000000, 0.0000797100000000 ] - [ -0.0005068500000000, 0.0005087300000000, -0.0001298800000000 ] - [ -0.0005068500000000, 0.0005087300000000, 0.0001298800000000 ] - [ -0.0000864800000000, -0.0000435100000000, -0.0000797100000000 ] - [ 0.0007717800000000, 0.0008628400000000, 0.0007910600000000 ] - [ 0.0000217900000000, 0.0012973500000000, -0.0007822800000000 ] - [ -0.2498194600000000, 0.1537868000000000, 0.0000000000000000 ] - [ -0.0007759900000000, 0.0003447800000000, 0.0000000000000000 ] - [ -0.0000853800000000, 0.0006624400000000, 0.0009829000000000 ] - [ -0.0000853800000000, 0.0006624400000000, -0.0009829000000000 ] - [ -0.0018589100000000, 0.0004611700000000, -0.0003855300000000 ] - [ -0.0018589100000000, 0.0004611700000000, 0.0003855300000000 ] - [ -0.0001498400000000, -0.0009615000000000, -0.0000765800000000 ] - [ -0.0008813200000000, 0.0002331300000000, -0.0003591700000000 ] - [ 0.0000217900000000, 0.0012973500000000, 0.0007822800000000 ] - [ 0.0007717800000000, 0.0008628400000000, -0.0007910600000000 ] - [ 0.0005510600000000, -0.0024981200000000, -0.0016823900000000 ] - [ 0.0005510600000000, -0.0024981200000000, 0.0016823900000000 ] - [ 0.0034217400000000, -0.0004337600000000, 0.0002129000000000 ] - [ 0.0012342500000000, -0.0007068400000000, -0.0003562300000000 ] - [ 0.0000642100000000, -0.0013293500000000, 0.0008763100000000 ] - [ 0.0000642100000000, -0.0013293500000000, -0.0008763100000000 ] - [ 0.0029126000000000, 0.0019887100000000, -0.0001124900000000 ] - [ 0.0001469200000000, 0.0013531100000000, 0.0002955200000000 ] - [ 0.0034217400000000, -0.0004337600000000, -0.0002129000000000 ] - [ 0.0012342500000000, -0.0007068400000000, 0.0003562300000000 ] - [ 0.0021050500000000, 0.0001457600000000, -0.0000150800000000 ] - [ 0.0021050500000000, 0.0001457600000000, 0.0000150800000000 ] - [ 0.0016190200000000, -0.0004785600000000, -0.0045911900000000 ] - [ -0.0001858700000000, -0.0010612900000000, 0.0009265800000000 ] - [ 0.0013280600000000, 0.0003029200000000, -0.0013411300000000 ] - [ 0.0013280600000000, 0.0003029200000000, 0.0013411300000000 ] - [ 0.0042720400000000, -0.0001849900000000, 0.0000000000000000 ] - [ 0.0001700500000000, -0.0000397500000000, 0.0000000000000000 ] - [ 0.0003747700000000, -0.0164249700000000, -0.0079795100000000 ] - [ -0.0011752500000000, -0.0006064500000000, -0.0000870100000000 ] - [ 0.0439349200000000, -0.0106159900000000, 0.0000000000000000 ] - [ 0.0000244800000000, 0.0001004000000000, 0.0000000000000000 ] - [ 0.0029126000000000, 0.0019887100000000, 0.0001124900000000 ] - [ 0.0001469200000000, 0.0013531100000000, -0.0002955200000000 ] - [ 0.0030223100000000, -0.0026053600000000, 0.0000000000000000 ] - [ 0.0000507200000000, -0.0000978800000000, 0.0000000000000000 ] - [ 0.0003747700000000, -0.0164249700000000, 0.0079795100000000 ] - [ -0.0011752500000000, -0.0006064500000000, 0.0000870100000000 ] - [ 0.0067005700000000, -0.0010837500000000, 0.0000000000000000 ] - [ 0.0005540900000000, 0.0003363000000000, 0.0000000000000000 ] - [ -0.0008813200000000, 0.0002331300000000, 0.0003591700000000 ] - [ -0.0001498400000000, -0.0009615000000000, 0.0000765800000000 ] - [ -0.0006079800000000, -0.0031267900000000, 0.0000000000000000 ] - [ 0.0000733900000000, -0.0006104700000000, 0.0000000000000000 ] - [ -0.0001858700000000, -0.0010612900000000, -0.0009265800000000 ] - [ 0.0016190200000000, -0.0004785600000000, 0.0045911900000000 ]- atom: 39 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035114500000000, -0.0009743700000000, -0.0012613500000000 ] - [ -0.0003390400000000, -0.0000361300000000, 0.0004778500000000 ] - [ 0.0008363900000000, -0.0031347100000000, 0.0003356700000000 ] - [ 0.0008363900000000, -0.0031347100000000, -0.0003356700000000 ] - [ -0.0016525700000000, 0.0070359600000000, 0.0000000000000000 ] - [ -0.0026594200000000, -0.0014211000000000, 0.0000000000000000 ] - [ 0.0003511200000000, 0.0021641400000000, 0.0023405800000000 ] - [ 0.0003511200000000, 0.0021641400000000, -0.0023405800000000 ] - [ 0.0003703000000000, -0.0000499000000000, 0.0002558300000000 ] - [ 0.0059517700000000, -0.0018787700000000, -0.0047702300000000 ] - [ 0.0027961900000000, 0.0070453600000000, 0.0000000000000000 ] - [ 0.0000215000000000, 0.0032066500000000, 0.0000000000000000 ] - [ 0.0032662300000000, -0.0070786900000000, 0.0000000000000000 ] - [ 0.0026625500000000, -0.0017255300000000, 0.0000000000000000 ] - [ -0.0028962900000000, 0.0017834400000000, -0.0000835700000000 ] - [ -0.0028962900000000, 0.0017834400000000, 0.0000835700000000 ] - [ 0.0059517700000000, -0.0018787700000000, 0.0047702300000000 ] - [ 0.0003703000000000, -0.0000499000000000, -0.0002558300000000 ] - [ -0.0035114500000000, -0.0009743700000000, 0.0012613500000000 ] - [ -0.0003390400000000, -0.0000361300000000, -0.0004778500000000 ] - [ 0.0026703700000000, -0.0031025800000000, 0.0000382800000000 ] - [ 0.0026703700000000, -0.0031025800000000, -0.0000382800000000 ] - [ 0.0026492500000000, -0.0024423000000000, 0.0000000000000000 ] - [ -0.0008850500000000, 0.0002829700000000, 0.0000000000000000 ] - [ -0.2033688700000000, 0.1149969700000000, 0.0000000000000000 ] - [ 0.0005762400000000, 0.0010333200000000, 0.0000000000000000 ] - [ 0.0079090000000000, 0.0004207700000000, 0.0000000000000000 ] - [ 0.0003985600000000, -0.0011012200000000, 0.0000000000000000 ] - [ 0.0025071500000000, 0.0012976800000000, -0.0032497100000000 ] - [ 0.0025071500000000, 0.0012976800000000, 0.0032497100000000 ] - [ -0.0028180800000000, -0.0004484900000000, 0.0012680100000000 ] - [ -0.0028180800000000, -0.0004484900000000, -0.0012680100000000 ] - [ 0.0000856200000000, 0.0000430200000000, -0.0000798500000000 ] - [ 0.0005023000000000, -0.0005073900000000, 0.0001322000000000 ] - [ 0.0005023000000000, -0.0005073900000000, -0.0001322000000000 ] - [ 0.0000856200000000, 0.0000430200000000, 0.0000798500000000 ] - [ 0.0015771600000000, 0.0005351100000000, -0.0000958900000000 ] - [ 0.0023337100000000, 0.0001033400000000, 0.0014595800000000 ] - [ 0.2584403300000000, -0.1625992300000000, 0.0000000000000000 ] - [ -0.0001646700000000, -0.0001220800000000, 0.0000000000000000 ] - [ 0.0010345000000000, -0.0008893000000000, -0.0009835600000000 ] - [ 0.0010345000000000, -0.0008893000000000, 0.0009835600000000 ] - [ 0.0017213500000000, -0.0004986100000000, 0.0003976000000000 ] - [ 0.0017213500000000, -0.0004986100000000, -0.0003976000000000 ] - [ -0.0022312300000000, 0.0022975700000000, -0.0006055500000000 ] - [ -0.0014982800000000, 0.0011027400000000, -0.0003289100000000 ] - [ 0.0023337100000000, 0.0001033400000000, -0.0014595800000000 ] - [ 0.0015771600000000, 0.0005351100000000, 0.0000958900000000 ] - [ -0.0004461400000000, 0.0023920200000000, 0.0016750400000000 ] - [ -0.0004461400000000, 0.0023920200000000, -0.0016750400000000 ] - [ -0.0010232600000000, -0.0008862900000000, -0.0008993200000000 ] - [ 0.0011467000000000, -0.0006277900000000, -0.0003330800000000 ] - [ -0.0003359400000000, 0.0022578600000000, -0.0008749500000000 ] - [ -0.0003359400000000, 0.0022578600000000, 0.0008749500000000 ] - [ -0.0029462300000000, 0.0007314600000000, 0.0007918700000000 ] - [ -0.0001823400000000, 0.0013768400000000, 0.0003950300000000 ] - [ -0.0010232600000000, -0.0008862900000000, 0.0008993200000000 ] - [ 0.0011467000000000, -0.0006277900000000, 0.0003330800000000 ] - [ -0.0027760600000000, -0.0008542900000000, 0.0000107600000000 ] - [ -0.0027760600000000, -0.0008542900000000, -0.0000107600000000 ] - [ -0.0015838300000000, -0.0022500500000000, 0.0038751300000000 ] - [ 0.0002167100000000, -0.0016683000000000, -0.0016081300000000 ] - [ -0.0012981000000000, -0.0001642800000000, 0.0013396000000000 ] - [ -0.0012981000000000, -0.0001642800000000, -0.0013396000000000 ] - [ -0.0043024900000000, 0.0000311400000000, 0.0000000000000000 ] - [ -0.0002012600000000, -0.0001064100000000, 0.0000000000000000 ] - [ -0.0025811600000000, 0.0150708400000000, 0.0072939600000000 ] - [ -0.0011712000000000, -0.0007876700000000, -0.0005996400000000 ] - [ -0.0448614200000000, 0.0108519900000000, 0.0000000000000000 ] - [ 0.0001157800000000, -0.0000561600000000, 0.0000000000000000 ] - [ -0.0029462300000000, 0.0007314600000000, -0.0007918700000000 ] - [ -0.0001823400000000, 0.0013768400000000, -0.0003950300000000 ] - [ -0.0031111900000000, 0.0027091200000000, 0.0000000000000000 ] - [ -0.0001554200000000, 0.0001956400000000, 0.0000000000000000 ] - [ -0.0025811600000000, 0.0150708400000000, -0.0072939600000000 ] - [ -0.0011712000000000, -0.0007876700000000, 0.0005996400000000 ] - [ -0.0060139700000000, 0.0017651500000000, 0.0000000000000000 ] - [ 0.0001152900000000, 0.0003704100000000, 0.0000000000000000 ] - [ -0.0014982800000000, 0.0011027400000000, 0.0003289100000000 ] - [ -0.0022312300000000, 0.0022975700000000, 0.0006055500000000 ] - [ 0.0008869300000000, 0.0022272700000000, 0.0000000000000000 ] - [ 0.0002053600000000, -0.0003142700000000, 0.0000000000000000 ] - [ 0.0002167100000000, -0.0016683000000000, 0.0016081300000000 ] - [ -0.0015838300000000, -0.0022500500000000, -0.0038751300000000 ]- atom: 39 displacement: [ -0.0049999999992276, 0.0086602540382903, 0.0000000000000000 ] forces: - [ -0.0019752500000000, 0.0024494400000000, -0.0013940300000000 ] - [ -0.0001373000000000, 0.0001158500000000, 0.0008684100000000 ] - [ 0.0007911300000000, -0.0034809700000000, 0.0001848000000000 ] - [ 0.0007911300000000, -0.0034809700000000, -0.0001848000000000 ] - [ -0.0080385200000000, 0.0002813600000000, 0.0000000000000000 ] - [ -0.0028146000000000, -0.0014986000000000, 0.0000000000000000 ] - [ 0.0000296200000000, 0.0025044500000000, 0.0051881500000000 ] - [ 0.0000296200000000, 0.0025044500000000, -0.0051881500000000 ] - [ 0.0003627800000000, 0.0001070200000000, 0.0002347500000000 ] - [ 0.0062561600000000, 0.0001045800000000, -0.0036617100000000 ] - [ -0.0002404500000000, 0.0079312800000000, 0.0000000000000000 ] - [ -0.0000770600000000, 0.0032084400000000, 0.0000000000000000 ] - [ 0.0042828000000000, -0.0110782600000000, 0.0000000000000000 ] - [ 0.0027618700000000, -0.0018477700000000, 0.0000000000000000 ] - [ -0.0032572600000000, 0.0009165100000000, -0.0000237000000000 ] - [ -0.0032572600000000, 0.0009165100000000, 0.0000237000000000 ] - [ 0.0062561600000000, 0.0001045800000000, 0.0036617100000000 ] - [ 0.0003627800000000, 0.0001070200000000, -0.0002347500000000 ] - [ -0.0019752500000000, 0.0024494400000000, 0.0013940300000000 ] - [ -0.0001373000000000, 0.0001158500000000, -0.0008684100000000 ] - [ 0.0034610900000000, -0.0042787500000000, 0.0000738300000000 ] - [ 0.0034610900000000, -0.0042787500000000, -0.0000738300000000 ] - [ 0.0013677700000000, -0.0075670500000000, 0.0000000000000000 ] - [ -0.0008966600000000, 0.0000782900000000, 0.0000000000000000 ] - [ -0.2007005600000000, 0.1883288000000000, 0.0000000000000000 ] - [ 0.0005647900000000, 0.0014844600000000, 0.0000000000000000 ] - [ 0.0071142800000000, 0.0022061200000000, 0.0000000000000000 ] - [ 0.0004191700000000, -0.0009699600000000, 0.0000000000000000 ] - [ 0.0012416800000000, 0.0032791700000000, -0.0015421300000000 ] - [ 0.0012416800000000, 0.0032791700000000, 0.0015421300000000 ] - [ -0.0030991100000000, 0.0010320500000000, -0.0011378100000000 ] - [ -0.0030991100000000, 0.0010320500000000, 0.0011378100000000 ] - [ 0.0001560500000000, 0.0001920300000000, -0.0001826000000000 ] - [ 0.0007983300000000, 0.0005498100000000, 0.0004358000000000 ] - [ 0.0007983300000000, 0.0005498100000000, -0.0004358000000000 ] - [ 0.0001560500000000, 0.0001920300000000, 0.0001826000000000 ] - [ 0.0015657700000000, 0.0005926600000000, 0.0007746900000000 ] - [ 0.0032015900000000, 0.0005613600000000, -0.0010353000000000 ] - [ 0.2711962600000000, -0.2413932200000000, 0.0000000000000000 ] - [ -0.0001134600000000, -0.0003393200000000, 0.0000000000000000 ] - [ 0.0014206400000000, -0.0016066500000000, -0.0006034200000000 ] - [ 0.0014206400000000, -0.0016066500000000, 0.0006034200000000 ] - [ 0.0017229200000000, -0.0016005500000000, 0.0011769700000000 ] - [ 0.0017229200000000, -0.0016005500000000, -0.0011769700000000 ] - [ -0.0029422200000000, 0.0033542700000000, -0.0007875600000000 ] - [ -0.0016845000000000, 0.0012658100000000, -0.0003674300000000 ] - [ 0.0032015900000000, 0.0005613600000000, 0.0010353000000000 ] - [ 0.0015657700000000, 0.0005926600000000, -0.0007746900000000 ] - [ -0.0007968000000000, 0.0034666000000000, 0.0022787700000000 ] - [ -0.0007968000000000, 0.0034666000000000, -0.0022787700000000 ] - [ 0.0005345400000000, 0.0010338300000000, -0.0007251700000000 ] - [ 0.0011954500000000, -0.0005513100000000, -0.0003354800000000 ] - [ -0.0008431800000000, 0.0028725900000000, -0.0012310900000000 ] - [ -0.0008431800000000, 0.0028725900000000, 0.0012310900000000 ] - [ -0.0021028500000000, 0.0004825600000000, 0.0009498900000000 ] - [ -0.0001623100000000, 0.0013605800000000, 0.0003760800000000 ] - [ 0.0005345400000000, 0.0010338300000000, 0.0007251700000000 ] - [ 0.0011954500000000, -0.0005513100000000, 0.0003354800000000 ] - [ -0.0020748100000000, -0.0010244800000000, -0.0003564600000000 ] - [ -0.0020748100000000, -0.0010244800000000, 0.0003564600000000 ] - [ -0.0004318700000000, -0.0033620800000000, 0.0012363600000000 ] - [ 0.0004811800000000, -0.0020666700000000, -0.0009936600000000 ] - [ -0.0017695300000000, -0.0016392900000000, 0.0017997500000000 ] - [ -0.0017695300000000, -0.0016392900000000, -0.0017997500000000 ] - [ -0.0024817400000000, -0.0017945700000000, 0.0000000000000000 ] - [ -0.0001613600000000, -0.0001828300000000, 0.0000000000000000 ] - [ -0.0220214600000000, 0.0220981500000000, 0.0172692600000000 ] - [ -0.0012721100000000, -0.0009390700000000, -0.0008498000000000 ] - [ -0.0193475900000000, -0.0049607900000000, 0.0000000000000000 ] - [ 0.0000410400000000, -0.0002387600000000, 0.0000000000000000 ] - [ -0.0021028500000000, 0.0004825600000000, -0.0009498900000000 ] - [ -0.0001623100000000, 0.0013605800000000, -0.0003760800000000 ] - [ -0.0043460100000000, 0.0037821500000000, 0.0000000000000000 ] - [ -0.0002100900000000, 0.0002333400000000, 0.0000000000000000 ] - [ -0.0220214600000000, 0.0220981500000000, -0.0172692600000000 ] - [ -0.0012721100000000, -0.0009390700000000, 0.0008498000000000 ] - [ -0.0067130000000000, 0.0013233000000000, 0.0000000000000000 ] - [ 0.0000447500000000, 0.0003339100000000, 0.0000000000000000 ] - [ -0.0016845000000000, 0.0012658100000000, 0.0003674300000000 ] - [ -0.0029422200000000, 0.0033542700000000, 0.0007875600000000 ] - [ 0.0008436200000000, 0.0072687400000000, 0.0000000000000000 ] - [ 0.0002079400000000, -0.0001680600000000, 0.0000000000000000 ] - [ 0.0004811800000000, -0.0020666700000000, 0.0009936600000000 ] - [ -0.0004318700000000, -0.0033620800000000, -0.0012363600000000 ]- atom: 39 displacement: [ 0.0049999999992276, -0.0086602540382903, 0.0000000000000000 ] forces: - [ 0.0021499000000000, -0.0026983100000000, 0.0006669000000000 ] - [ 0.0001391500000000, -0.0001202700000000, -0.0013228400000000 ] - [ -0.0008818600000000, -0.0025576900000000, -0.0001846700000000 ] - [ -0.0008818600000000, -0.0025576900000000, 0.0001846700000000 ] - [ 0.0027436300000000, -0.0032848100000000, 0.0000000000000000 ] - [ -0.0024548000000000, -0.0014473100000000, 0.0000000000000000 ] - [ 0.0052203500000000, 0.0004579800000000, -0.0051901200000000 ] - [ 0.0052203500000000, 0.0004579800000000, 0.0051901200000000 ] - [ -0.0003607900000000, -0.0001045400000000, -0.0006834200000000 ] - [ -0.0062470100000000, -0.0000903900000000, 0.0032254800000000 ] - [ 0.0003922500000000, -0.0018769400000000, 0.0000000000000000 ] - [ 0.0001595700000000, 0.0028292300000000, 0.0000000000000000 ] - [ 0.0008951000000000, 0.0079754400000000, 0.0000000000000000 ] - [ 0.0024231900000000, -0.0012424100000000, 0.0000000000000000 ] - [ -0.0019222000000000, 0.0021770000000000, 0.0000194200000000 ] - [ -0.0019222000000000, 0.0021770000000000, -0.0000194200000000 ] - [ -0.0062470100000000, -0.0000903900000000, -0.0032254800000000 ] - [ -0.0003607900000000, -0.0001045400000000, 0.0006834200000000 ] - [ 0.0021499000000000, -0.0026983100000000, -0.0006669000000000 ] - [ 0.0001391500000000, -0.0001202700000000, 0.0013228400000000 ] - [ -0.0014405600000000, 0.0033125100000000, -0.0000634700000000 ] - [ -0.0014405600000000, 0.0033125100000000, 0.0000634700000000 ] - [ -0.0033708100000000, 0.0085744700000000, 0.0000000000000000 ] - [ -0.0011301800000000, 0.0008968600000000, 0.0000000000000000 ] - [ 0.1878271400000000, -0.1766204700000000, 0.0000000000000000 ] - [ 0.0012869300000000, -0.0002146000000000, 0.0000000000000000 ] - [ -0.0069871500000000, -0.0044792800000000, 0.0000000000000000 ] - [ -0.0002535000000000, -0.0012704000000000, 0.0000000000000000 ] - [ -0.0013964300000000, -0.0010687000000000, 0.0015166100000000 ] - [ -0.0013964300000000, -0.0010687000000000, -0.0015166100000000 ] - [ 0.0012435900000000, -0.0023003200000000, 0.0011236600000000 ] - [ 0.0012435900000000, -0.0023003200000000, -0.0011236600000000 ] - [ -0.0001554600000000, -0.0001917200000000, 0.0001828800000000 ] - [ -0.0007945000000000, -0.0005538700000000, -0.0004406900000000 ] - [ -0.0007945000000000, -0.0005538700000000, 0.0004406900000000 ] - [ -0.0001554600000000, -0.0001917200000000, -0.0001828800000000 ] - [ 0.0007814700000000, 0.0008047800000000, -0.0000794400000000 ] - [ -0.0008574200000000, 0.0008402500000000, 0.0017124200000000 ] - [ -0.2570367700000000, 0.2311105300000000, 0.0000000000000000 ] - [ -0.0008232400000000, 0.0005591000000000, 0.0000000000000000 ] - [ -0.0004825000000000, 0.0013849100000000, 0.0006067700000000 ] - [ -0.0004825000000000, 0.0013849100000000, -0.0006067700000000 ] - [ -0.0018682900000000, 0.0015630900000000, -0.0011687100000000 ] - [ -0.0018682900000000, 0.0015630900000000, 0.0011687100000000 ] - [ 0.0005662200000000, -0.0020218000000000, 0.0000939300000000 ] - [ -0.0006923800000000, 0.0000712000000000, -0.0003152100000000 ] - [ -0.0008574200000000, 0.0008402500000000, -0.0017124200000000 ] - [ 0.0007814700000000, 0.0008047800000000, 0.0000794400000000 ] - [ 0.0008969800000000, -0.0035847800000000, -0.0022956500000000 ] - [ 0.0008969800000000, -0.0035847800000000, 0.0022956500000000 ] - [ 0.0018256500000000, -0.0023875700000000, 0.0000335500000000 ] - [ 0.0011843500000000, -0.0007844400000000, -0.0003536600000000 ] - [ 0.0005604600000000, -0.0019549200000000, 0.0012270200000000 ] - [ 0.0005604600000000, -0.0019549200000000, -0.0012270200000000 ] - [ 0.0020806400000000, 0.0022536500000000, -0.0002620400000000 ] - [ 0.0001268600000000, 0.0013701300000000, 0.0003144200000000 ] - [ 0.0018256500000000, -0.0023875700000000, -0.0000335500000000 ] - [ 0.0011843500000000, -0.0007844400000000, 0.0003536600000000 ] - [ 0.0014030000000000, 0.0003236200000000, 0.0003637500000000 ] - [ 0.0014030000000000, 0.0003236200000000, -0.0003637500000000 ] - [ 0.0004484900000000, 0.0006434400000000, -0.0018909300000000 ] - [ -0.0004452500000000, -0.0006597000000000, 0.0002955500000000 ] - [ 0.0018083600000000, 0.0018077700000000, -0.0018057200000000 ] - [ 0.0018083600000000, 0.0018077700000000, 0.0018057200000000 ] - [ 0.0024461100000000, 0.0016638000000000, 0.0000000000000000 ] - [ 0.0001302300000000, 0.0000345300000000, 0.0000000000000000 ] - [ 0.0193130100000000, -0.0231219300000000, -0.0175807800000000 ] - [ -0.0010754700000000, -0.0004562100000000, 0.0001605400000000 ] - [ 0.0195232900000000, 0.0048683000000000, 0.0000000000000000 ] - [ 0.0000990700000000, 0.0002833400000000, 0.0000000000000000 ] - [ 0.0020806400000000, 0.0022536500000000, 0.0002620400000000 ] - [ 0.0001268600000000, 0.0013701300000000, -0.0003144200000000 ] - [ 0.0042323600000000, -0.0036966800000000, 0.0000000000000000 ] - [ 0.0001019300000000, -0.0001353500000000, 0.0000000000000000 ] - [ 0.0193130100000000, -0.0231219300000000, 0.0175807800000000 ] - [ -0.0010754700000000, -0.0004562100000000, -0.0001605400000000 ] - [ 0.0074233800000000, -0.0006186900000000, 0.0000000000000000 ] - [ 0.0006219700000000, 0.0003728600000000, 0.0000000000000000 ] - [ -0.0006923800000000, 0.0000712000000000, 0.0003152100000000 ] - [ 0.0005662200000000, -0.0020218000000000, -0.0000939300000000 ] - [ -0.0005768700000000, -0.0082335700000000, 0.0000000000000000 ] - [ 0.0000704600000000, -0.0007542500000000, 0.0000000000000000 ] - [ -0.0004452500000000, -0.0006597000000000, -0.0002955500000000 ] - [ 0.0004484900000000, 0.0006434400000000, 0.0018909300000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011888100000000, 0.0012882700000000, 0.0052494300000000 ] - [ -0.0001806400000000, 0.0001657100000000, -0.0022652900000000 ] - [ 0.0003737000000000, -0.0030993900000000, -0.0002628900000000 ] - [ -0.0004624100000000, -0.0029363700000000, -0.0002585200000000 ] - [ -0.0026294800000000, -0.0014938200000000, 0.0035288600000000 ] - [ -0.0026337800000000, -0.0014726600000000, -0.0015679000000000 ] - [ 0.0030545500000000, 0.0029820600000000, -0.0039598300000000 ] - [ 0.0022296000000000, -0.0000529600000000, -0.0039426900000000 ] - [ -0.0000996500000000, -0.0000060300000000, -0.0015591700000000 ] - [ 0.0020164700000000, 0.0004360100000000, 0.0007484400000000 ] - [ 0.0000456500000000, 0.0030094800000000, 0.0051763100000000 ] - [ 0.0000413600000000, 0.0030178700000000, -0.0016323500000000 ] - [ 0.0025887100000000, -0.0015223000000000, 0.0048040200000000 ] - [ 0.0025927200000000, -0.0015446300000000, -0.0014883700000000 ] - [ -0.0028146700000000, 0.0011340200000000, -0.0002758700000000 ] - [ -0.0023695900000000, 0.0019603800000000, -0.0002723800000000 ] - [ -0.0020529700000000, -0.0004277600000000, 0.0011604800000000 ] - [ 0.0000988100000000, 0.0000050500000000, -0.0011079900000000 ] - [ 0.0013105700000000, -0.0014721600000000, 0.0058230900000000 ] - [ 0.0001785300000000, -0.0001645200000000, -0.0018110200000000 ] - [ 0.0018344700000000, -0.0007364600000000, -0.0013743700000000 ] - [ 0.0001867900000000, -0.0002143700000000, -0.0013782500000000 ] - [ -0.0010189300000000, 0.0005069400000000, 0.0013367500000000 ] - [ -0.0010142000000000, 0.0004883500000000, -0.0015008400000000 ] - [ 0.0014267600000000, 0.0002185900000000, 0.0606458400000000 ] - [ 0.0009264600000000, 0.0006319800000000, -0.0019764100000000 ] - [ 0.0000619400000000, -0.0011320000000000, 0.0016940600000000 ] - [ 0.0000822000000000, -0.0011199100000000, -0.0014726300000000 ] - [ 0.0012068900000000, 0.0011439900000000, -0.0024332200000000 ] - [ -0.0013868900000000, 0.0010854900000000, -0.0024451800000000 ] - [ -0.0032196800000000, -0.0017925000000000, -0.0020032200000000 ] - [ 0.0013962900000000, 0.0005256900000000, -0.0020083100000000 ] - [ -0.0000643300000000, -0.0001121900000000, 0.0006271500000000 ] - [ 0.0002355300000000, 0.0003503700000000, -0.0005763100000000 ] - [ -0.0002380400000000, -0.0003532100000000, -0.0005704200000000 ] - [ 0.0000634100000000, 0.0001114400000000, 0.0006259300000000 ] - [ 0.0016054500000000, 0.0013671400000000, 0.0016995600000000 ] - [ -0.0001414500000000, -0.0002228300000000, 0.0009765300000000 ] - [ -0.0011391800000000, 0.0005958400000000, -0.0676490800000000 ] - [ -0.0004659900000000, 0.0001072400000000, 0.0009156000000000 ] - [ 0.0014438200000000, -0.0002333800000000, 0.0004442900000000 ] - [ -0.0005221100000000, 0.0000281200000000, 0.0004384500000000 ] - [ 0.0010484300000000, 0.0006651600000000, 0.0020728800000000 ] - [ -0.0012083800000000, -0.0007123200000000, 0.0020905300000000 ] - [ -0.0019964800000000, 0.0013566900000000, -0.0000796800000000 ] - [ -0.0007286800000000, 0.0007391400000000, 0.0006660500000000 ] - [ 0.0024763000000000, 0.0016173700000000, 0.0002842200000000 ] - [ 0.0007398300000000, 0.0000311400000000, 0.0010091600000000 ] - [ -0.0000214200000000, 0.0012062500000000, 0.0013894600000000 ] - [ 0.0001362700000000, -0.0013212200000000, 0.0013994900000000 ] - [ 0.0013346300000000, -0.0005875400000000, -0.0015861400000000 ] - [ 0.0010334600000000, -0.0007622800000000, 0.0006788700000000 ] - [ 0.0002318100000000, 0.0006482400000000, 0.0005770500000000 ] - [ -0.0005139000000000, 0.0002506300000000, 0.0005699400000000 ] - [ 0.0002392700000000, 0.0012703700000000, -0.0008637200000000 ] - [ -0.0001896600000000, 0.0014543400000000, 0.0013446600000000 ] - [ 0.0010526500000000, -0.0007592500000000, -0.0008923500000000 ] - [ 0.0013535600000000, -0.0005733800000000, 0.0013696300000000 ] - [ -0.0015487400000000, -0.0006512300000000, 0.0005746900000000 ] - [ 0.0009077700000000, -0.0000490400000000, 0.0005722600000000 ] - [ -0.0022916200000000, -0.0022242500000000, 0.0017073100000000 ] - [ 0.0000882300000000, -0.0011503800000000, 0.0011519800000000 ] - [ -0.0009092300000000, -0.0001655200000000, 0.0011672200000000 ] - [ 0.0009491500000000, 0.0003266500000000, 0.0011769000000000 ] - [ -0.0000069700000000, -0.0000711100000000, -0.0010429800000000 ] - [ -0.0000137500000000, -0.0000763300000000, 0.0006906200000000 ] - [ -0.0182530200000000, 0.0217154300000000, -0.0003443800000000 ] - [ -0.0010740900000000, -0.0004537600000000, 0.0011580100000000 ] - [ 0.0001697600000000, 0.0000000500000000, -0.0118765000000000 ] - [ 0.0000720500000000, 0.0000256000000000, 0.0007731800000000 ] - [ -0.0002630300000000, 0.0014736500000000, -0.0015570200000000 ] - [ 0.0001510700000000, 0.0012815600000000, 0.0006528400000000 ] - [ -0.0000482000000000, 0.0000385300000000, -0.0013480700000000 ] - [ -0.0000557500000000, 0.0000488400000000, 0.0006871700000000 ] - [ 0.0158360300000000, -0.0229480700000000, 0.0003858700000000 ] - [ -0.0012761700000000, -0.0009444300000000, 0.0018464600000000 ] - [ 0.0003485900000000, 0.0003542700000000, -0.0021757000000000 ] - [ 0.0003303000000000, 0.0003525900000000, 0.0008067200000000 ] - [ -0.0016567400000000, 0.0005928000000000, 0.0013568000000000 ] - [ -0.0003799100000000, -0.0000392000000000, 0.0006147700000000 ] - [ 0.0001364300000000, -0.0004749400000000, -0.0021758200000000 ] - [ 0.0001409800000000, -0.0004578400000000, 0.0008066800000000 ] - [ -0.0000502100000000, -0.0015812400000000, 0.0018403600000000 ] - [ 0.0023515100000000, -0.0004965600000000, 0.0024183000000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061932400000000, -0.0006311600000000, 0.0022592400000000 ] - [ 0.0002648500000000, 0.0000824700000000, 0.0008275900000000 ] - [ -0.0071861800000000, -0.0050705900000000, 0.0000000000000000 ] - [ -0.0003026200000000, -0.0029890700000000, 0.0000000000000000 ] - [ -0.0030436600000000, -0.0016991400000000, 0.0039826100000000 ] - [ -0.0030436600000000, -0.0016991400000000, -0.0039826100000000 ] - [ 0.0061112300000000, -0.0011578100000000, 0.0000000000000000 ] - [ 0.0026945500000000, 0.0013491900000000, 0.0000000000000000 ] - [ -0.0024180300000000, 0.0040463300000000, -0.0039479700000000 ] - [ -0.0001338400000000, 0.0001323600000000, 0.0000785900000000 ] - [ -0.0004175700000000, 0.0019412700000000, -0.0011978700000000 ] - [ -0.0004175700000000, 0.0019412700000000, 0.0011978700000000 ] - [ 0.0020656400000000, -0.0009866700000000, -0.0003325300000000 ] - [ 0.0020656400000000, -0.0009866700000000, 0.0003325300000000 ] - [ -0.0006122800000000, -0.0034060200000000, 0.0000000000000000 ] - [ -0.0024568800000000, 0.0014336700000000, 0.0000000000000000 ] - [ -0.0024180300000000, 0.0040463300000000, 0.0039479700000000 ] - [ -0.0001338400000000, 0.0001323600000000, -0.0000785900000000 ] - [ 0.0002648500000000, 0.0000824700000000, -0.0008275900000000 ] - [ 0.0061932400000000, -0.0006311600000000, -0.0022592400000000 ] - [ -0.0002148200000000, 0.0023989500000000, 0.0000000000000000 ] - [ 0.0009736000000000, -0.0002803800000000, 0.0000000000000000 ] - [ -0.0008005100000000, 0.0022851400000000, 0.0008855200000000 ] - [ -0.0008005100000000, 0.0022851400000000, -0.0008855200000000 ] - [ 0.0039151900000000, 0.0003697800000000, 0.0003051600000000 ] - [ 0.0039151900000000, 0.0003697800000000, -0.0003051600000000 ] - [ -0.0033289100000000, -0.0014278900000000, 0.0013640900000000 ] - [ -0.0033289100000000, -0.0014278900000000, -0.0013640900000000 ] - [ -0.0088809300000000, -0.0025009300000000, 0.0000000000000000 ] - [ -0.0003611000000000, 0.0009924200000000, 0.0000000000000000 ] - [ 0.2093095600000000, 0.0933226100000000, 0.0000000000000000 ] - [ -0.0006692900000000, -0.0001360200000000, 0.0000000000000000 ] - [ 0.0006929300000000, 0.0009836900000000, 0.0001652400000000 ] - [ 0.0000871400000000, 0.0002095700000000, -0.0001082600000000 ] - [ 0.0006929300000000, 0.0009836900000000, -0.0001652400000000 ] - [ 0.0000871400000000, 0.0002095700000000, 0.0001082600000000 ] - [ 0.0058042400000000, 0.0200186500000000, 0.0114884000000000 ] - [ 0.0008973500000000, 0.0005839100000000, 0.0000157100000000 ] - [ -0.0022337200000000, 0.0011391200000000, 0.0011223200000000 ] - [ -0.0022337200000000, 0.0011391200000000, -0.0011223200000000 ] - [ 0.0442971000000000, 0.0030767600000000, 0.0000000000000000 ] - [ 0.0003948200000000, -0.0001560100000000, 0.0000000000000000 ] - [ -0.2818057900000000, -0.1313416100000000, 0.0000000000000000 ] - [ -0.0004575000000000, -0.0001609400000000, 0.0000000000000000 ] - [ 0.0000838400000000, -0.0002529600000000, -0.0007613100000000 ] - [ -0.0011429600000000, 0.0005760700000000, -0.0004354000000000 ] - [ 0.0058042400000000, 0.0200186500000000, -0.0114884000000000 ] - [ 0.0008973500000000, 0.0005839100000000, -0.0000157100000000 ] - [ -0.0000353300000000, -0.0039798700000000, 0.0000000000000000 ] - [ 0.0000468000000000, -0.0002328000000000, 0.0000000000000000 ] - [ 0.0011903000000000, -0.0009894300000000, -0.0004291800000000 ] - [ 0.0010639200000000, -0.0007864500000000, 0.0005471500000000 ] - [ -0.0008123800000000, -0.0023302100000000, 0.0000000000000000 ] - [ -0.0001823500000000, 0.0002627300000000, 0.0000000000000000 ] - [ 0.0018772200000000, 0.0014127300000000, -0.0013347900000000 ] - [ 0.0009928400000000, 0.0012906400000000, 0.0005871200000000 ] - [ 0.0010639200000000, -0.0007864500000000, -0.0005471500000000 ] - [ 0.0011903000000000, -0.0009894300000000, 0.0004291800000000 ] - [ 0.0050737000000000, 0.0009920800000000, 0.0000000000000000 ] - [ -0.0000683900000000, -0.0002658000000000, 0.0000000000000000 ] - [ 0.0045178000000000, 0.0019232600000000, 0.0007553000000000 ] - [ 0.0000658400000000, -0.0013111200000000, -0.0005232800000000 ] - [ 0.0060613200000000, 0.0004783400000000, 0.0000000000000000 ] - [ 0.0001883200000000, 0.0001549300000000, 0.0000000000000000 ] - [ 0.0010634900000000, 0.0001609700000000, -0.0004427700000000 ] - [ 0.0010634900000000, 0.0001609700000000, 0.0004427700000000 ] - [ -0.0016631700000000, -0.0006118000000000, -0.0003382200000000 ] - [ -0.0024113800000000, -0.0008765000000000, -0.0003887000000000 ] - [ -0.0010191000000000, -0.0007258700000000, -0.0008880800000000 ] - [ -0.0010191000000000, -0.0007258700000000, 0.0008880800000000 ] - [ 0.0009928400000000, 0.0012906400000000, -0.0005871200000000 ] - [ 0.0018772200000000, 0.0014127300000000, 0.0013347900000000 ] - [ -0.0001051900000000, -0.0008381500000000, -0.0005496200000000 ] - [ -0.0001051900000000, -0.0008381500000000, 0.0005496200000000 ] - [ -0.0024113800000000, -0.0008765000000000, 0.0003887000000000 ] - [ -0.0016631700000000, -0.0006118000000000, 0.0003382200000000 ] - [ 0.0037844800000000, 0.0010611100000000, 0.0011352000000000 ] - [ 0.0037844800000000, 0.0010611100000000, -0.0011352000000000 ] - [ 0.0000838400000000, -0.0002529600000000, 0.0007613100000000 ] - [ -0.0011429600000000, 0.0005760700000000, 0.0004354000000000 ] - [ -0.0013948600000000, -0.0023067600000000, 0.0006791100000000 ] - [ -0.0013948600000000, -0.0023067600000000, -0.0006791100000000 ] - [ 0.0045178000000000, 0.0019232600000000, -0.0007553000000000 ] - [ 0.0000658400000000, -0.0013111200000000, 0.0005232800000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0060332500000000, 0.0004976100000000, -0.0024871300000000 ] - [ -0.0002621900000000, -0.0000850400000000, -0.0012691800000000 ] - [ 0.0071067600000000, -0.0009310200000000, 0.0000000000000000 ] - [ 0.0002163400000000, -0.0030493700000000, 0.0000000000000000 ] - [ -0.0022338800000000, -0.0012449700000000, -0.0039704000000000 ] - [ -0.0022338800000000, -0.0012449700000000, 0.0039704000000000 ] - [ -0.0007975200000000, 0.0040286900000000, 0.0000000000000000 ] - [ 0.0025787900000000, 0.0015954000000000, 0.0000000000000000 ] - [ 0.0024110100000000, -0.0040729600000000, 0.0035342300000000 ] - [ 0.0001315900000000, -0.0001315800000000, -0.0005279900000000 ] - [ 0.0005111500000000, 0.0040939800000000, 0.0011943800000000 ] - [ 0.0005111500000000, 0.0040939800000000, -0.0011943800000000 ] - [ 0.0031148000000000, -0.0020979100000000, 0.0003334200000000 ] - [ 0.0031148000000000, -0.0020979100000000, -0.0003334200000000 ] - [ -0.0045658600000000, 0.0064796800000000, 0.0000000000000000 ] - [ -0.0027292300000000, 0.0016595500000000, 0.0000000000000000 ] - [ 0.0024110100000000, -0.0040729600000000, -0.0035342300000000 ] - [ 0.0001315900000000, -0.0001315800000000, 0.0005279900000000 ] - [ -0.0002621900000000, -0.0000850400000000, 0.0012691800000000 ] - [ -0.0060332500000000, 0.0004976100000000, 0.0024871300000000 ] - [ 0.0022280500000000, -0.0033708700000000, 0.0000000000000000 ] - [ 0.0010376000000000, -0.0007002200000000, 0.0000000000000000 ] - [ -0.0012089300000000, -0.0012991600000000, -0.0008873200000000 ] - [ -0.0012089300000000, -0.0012991600000000, 0.0008873200000000 ] - [ -0.0020714900000000, 0.0008703300000000, -0.0002736800000000 ] - [ -0.0020714900000000, 0.0008703300000000, 0.0002736800000000 ] - [ 0.0034802700000000, -0.0007999600000000, -0.0013746400000000 ] - [ 0.0034802700000000, -0.0007999600000000, 0.0013746400000000 ] - [ 0.0087316200000000, 0.0046969400000000, 0.0000000000000000 ] - [ 0.0002095500000000, 0.0012344700000000, 0.0000000000000000 ] - [ -0.2227614900000000, -0.1031260100000000, 0.0000000000000000 ] - [ -0.0011807300000000, -0.0011119600000000, 0.0000000000000000 ] - [ -0.0006957400000000, -0.0009894300000000, -0.0001554700000000 ] - [ -0.0000871100000000, -0.0002091800000000, 0.0001071100000000 ] - [ -0.0006957400000000, -0.0009894300000000, 0.0001554700000000 ] - [ -0.0000871100000000, -0.0002091800000000, -0.0001071100000000 ] - [ -0.0033406200000000, -0.0187475500000000, -0.0108185200000000 ] - [ 0.0014586100000000, 0.0008170800000000, 0.0006978100000000 ] - [ 0.0013206300000000, -0.0009293300000000, -0.0011318800000000 ] - [ 0.0013206300000000, -0.0009293300000000, 0.0011318800000000 ] - [ -0.0444729600000000, -0.0033139600000000, 0.0000000000000000 ] - [ 0.0005117100000000, -0.0000483300000000, 0.0000000000000000 ] - [ 0.2936609200000000, 0.1404659600000000, 0.0000000000000000 ] - [ 0.0003023400000000, 0.0000888800000000, 0.0000000000000000 ] - [ -0.0024745200000000, 0.0015867000000000, 0.0000481100000000 ] - [ -0.0012475100000000, 0.0007639600000000, -0.0002799900000000 ] - [ -0.0033406200000000, -0.0187475500000000, 0.0108185200000000 ] - [ 0.0014586100000000, 0.0008170800000000, -0.0006978100000000 ] - [ 0.0001675000000000, 0.0038751100000000, 0.0000000000000000 ] - [ 0.0000897200000000, 0.0001375300000000, 0.0000000000000000 ] - [ 0.0011993500000000, -0.0003528600000000, -0.0002839600000000 ] - [ 0.0013240300000000, -0.0005505300000000, -0.0012635800000000 ] - [ 0.0005434500000000, 0.0032151200000000, 0.0000000000000000 ] - [ -0.0000941500000000, 0.0006252000000000, 0.0000000000000000 ] - [ -0.0019116100000000, 0.0013234600000000, 0.0020613800000000 ] - [ -0.0010247400000000, 0.0014495400000000, 0.0001237600000000 ] - [ 0.0013240300000000, -0.0005505300000000, 0.0012635800000000 ] - [ 0.0011993500000000, -0.0003528600000000, 0.0002839600000000 ] - [ -0.0057147900000000, -0.0016643800000000, 0.0000000000000000 ] - [ -0.0005679600000000, -0.0004205200000000, 0.0000000000000000 ] - [ -0.0044627500000000, -0.0046234700000000, -0.0014463200000000 ] - [ -0.0000303200000000, -0.0014292800000000, -0.0001929200000000 ] - [ -0.0059952400000000, -0.0003012900000000, 0.0000000000000000 ] - [ -0.0001745500000000, 0.0000180900000000, 0.0000000000000000 ] - [ -0.0010777600000000, -0.0003331300000000, 0.0004475500000000 ] - [ -0.0010777600000000, -0.0003331300000000, -0.0004475500000000 ] - [ -0.0006920700000000, -0.0007888900000000, -0.0003860100000000 ] - [ 0.0000655500000000, -0.0005333500000000, -0.0002984300000000 ] - [ 0.0011833700000000, 0.0008000200000000, 0.0008855900000000 ] - [ 0.0011833700000000, 0.0008000200000000, -0.0008855900000000 ] - [ -0.0010247400000000, 0.0014495400000000, -0.0001237600000000 ] - [ -0.0019116100000000, 0.0013234600000000, -0.0020613800000000 ] - [ -0.0000290900000000, 0.0009364400000000, 0.0005542000000000 ] - [ -0.0000290900000000, 0.0009364400000000, -0.0005542000000000 ] - [ 0.0000655500000000, -0.0005333500000000, 0.0002984300000000 ] - [ -0.0006920700000000, -0.0007888900000000, 0.0003860100000000 ] - [ -0.0031450000000000, -0.0003741100000000, -0.0011316900000000 ] - [ -0.0031450000000000, -0.0003741100000000, 0.0011316900000000 ] - [ -0.0024745200000000, 0.0015867000000000, -0.0000481100000000 ] - [ -0.0012475100000000, 0.0007639600000000, 0.0002799900000000 ] - [ 0.0016632900000000, 0.0014122400000000, -0.0006744900000000 ] - [ 0.0016632900000000, 0.0014122400000000, 0.0006744900000000 ] - [ -0.0044627500000000, -0.0046234700000000, 0.0014463200000000 ] - [ -0.0000303200000000, -0.0014292800000000, 0.0001929200000000 ]- atom: 43 displacement: [ -0.0049999999992276, 0.0086602540382903, 0.0000000000000000 ] forces: - [ -0.0029758500000000, 0.0069109700000000, -0.0049892400000000 ] - [ -0.0000826900000000, 0.0002557400000000, -0.0010122500000000 ] - [ 0.0018502100000000, -0.0020013000000000, 0.0000000000000000 ] - [ 0.0000068000000000, -0.0031071800000000, 0.0000000000000000 ] - [ -0.0035914300000000, -0.0011105200000000, 0.0013719800000000 ] - [ -0.0035914300000000, -0.0011105200000000, -0.0013719800000000 ] - [ 0.0003068600000000, 0.0268022800000000, 0.0000000000000000 ] - [ 0.0025212500000000, 0.0015399900000000, 0.0000000000000000 ] - [ 0.0023430000000000, -0.0019320700000000, 0.0024541000000000 ] - [ 0.0002817200000000, -0.0000107400000000, -0.0004949900000000 ] - [ -0.0003853400000000, 0.0033147600000000, -0.0004352000000000 ] - [ -0.0003853400000000, 0.0033147600000000, 0.0004352000000000 ] - [ 0.0031998300000000, -0.0027330700000000, -0.0003145400000000 ] - [ 0.0031998300000000, -0.0027330700000000, 0.0003145400000000 ] - [ -0.0036675800000000, -0.0017848700000000, 0.0000000000000000 ] - [ -0.0026992200000000, 0.0014433300000000, 0.0000000000000000 ] - [ 0.0023430000000000, -0.0019320700000000, -0.0024541000000000 ] - [ 0.0002817200000000, -0.0000107400000000, 0.0004949900000000 ] - [ -0.0000826900000000, 0.0002557400000000, 0.0010122500000000 ] - [ -0.0029758500000000, 0.0069109700000000, 0.0049892400000000 ] - [ 0.0055308300000000, -0.0056200600000000, 0.0000000000000000 ] - [ 0.0011540000000000, -0.0007460100000000, 0.0000000000000000 ] - [ -0.0006464100000000, -0.0016849500000000, 0.0000049700000000 ] - [ -0.0006464100000000, -0.0016849500000000, -0.0000049700000000 ] - [ -0.0001158000000000, 0.0033468000000000, -0.0035437500000000 ] - [ -0.0001158000000000, 0.0033468000000000, 0.0035437500000000 ] - [ 0.0020955700000000, -0.0001536400000000, -0.0008956000000000 ] - [ 0.0020955700000000, -0.0001536400000000, 0.0008956000000000 ] - [ -0.0002479600000000, 0.0054738700000000, 0.0000000000000000 ] - [ -0.0000904300000000, 0.0013534600000000, 0.0000000000000000 ] - [ -0.0233388100000000, 0.0569386600000000, 0.0000000000000000 ] - [ -0.0010658000000000, -0.0002776700000000, 0.0000000000000000 ] - [ 0.0012534900000000, 0.0013463900000000, -0.0011433000000000 ] - [ 0.0000715500000000, 0.0001115800000000, 0.0000783000000000 ] - [ 0.0012534900000000, 0.0013463900000000, 0.0011433000000000 ] - [ 0.0000715500000000, 0.0001115800000000, -0.0000783000000000 ] - [ 0.0204964700000000, 0.0052095500000000, 0.0101844700000000 ] - [ 0.0011959800000000, 0.0005908900000000, 0.0001748700000000 ] - [ 0.0008656000000000, -0.0017660800000000, 0.0000318500000000 ] - [ 0.0008656000000000, -0.0017660800000000, -0.0000318500000000 ] - [ -0.0311488300000000, -0.0120407800000000, 0.0000000000000000 ] - [ 0.0005329700000000, -0.0002904700000000, 0.0000000000000000 ] - [ 0.0254544900000000, -0.0961865700000000, 0.0000000000000000 ] - [ 0.0000062100000000, -0.0002858000000000, 0.0000000000000000 ] - [ -0.0030598600000000, 0.0020995200000000, -0.0002118600000000 ] - [ -0.0012805100000000, 0.0007935600000000, -0.0003875200000000 ] - [ 0.0204964700000000, 0.0052095500000000, -0.0101844700000000 ] - [ 0.0011959800000000, 0.0005908900000000, -0.0001748700000000 ] - [ -0.0032907100000000, 0.0049497100000000, 0.0000000000000000 ] - [ -0.0000250100000000, 0.0001108800000000, 0.0000000000000000 ] - [ 0.0012806100000000, -0.0001751800000000, -0.0005419300000000 ] - [ 0.0012054500000000, 0.0001359900000000, -0.0003861000000000 ] - [ -0.0019666000000000, 0.0043248800000000, 0.0000000000000000 ] - [ -0.0001774700000000, 0.0006238000000000, 0.0000000000000000 ] - [ -0.0006701400000000, 0.0010985300000000, 0.0013275800000000 ] - [ -0.0004645300000000, 0.0011894700000000, 0.0003519500000000 ] - [ 0.0012054500000000, 0.0001359900000000, 0.0003861000000000 ] - [ 0.0012806100000000, -0.0001751800000000, 0.0005419300000000 ] - [ -0.0013940900000000, -0.0005871900000000, 0.0000000000000000 ] - [ -0.0003901300000000, -0.0003762500000000, 0.0000000000000000 ] - [ 0.0016848900000000, -0.0032732100000000, 0.0001791500000000 ] - [ 0.0000579200000000, -0.0015026500000000, -0.0004099600000000 ] - [ -0.0026510300000000, -0.0023644600000000, 0.0000000000000000 ] - [ -0.0000841400000000, -0.0000611500000000, 0.0000000000000000 ] - [ -0.0005171600000000, -0.0006961300000000, 0.0004290600000000 ] - [ -0.0005171600000000, -0.0006961300000000, -0.0004290600000000 ] - [ -0.0010298100000000, -0.0008977500000000, 0.0007742100000000 ] - [ -0.0014096700000000, -0.0004901900000000, -0.0044650500000000 ] - [ -0.0000390200000000, -0.0009086300000000, 0.0008424900000000 ] - [ -0.0000390200000000, -0.0009086300000000, -0.0008424900000000 ] - [ -0.0004645300000000, 0.0011894700000000, -0.0003519500000000 ] - [ -0.0006701400000000, 0.0010985300000000, -0.0013275800000000 ] - [ -0.0006254700000000, 0.0009593700000000, 0.0003637800000000 ] - [ -0.0006254700000000, 0.0009593700000000, -0.0003637800000000 ] - [ -0.0014096700000000, -0.0004901900000000, 0.0044650500000000 ] - [ -0.0010298100000000, -0.0008977500000000, -0.0007742100000000 ] - [ -0.0023095300000000, -0.0002999600000000, -0.0010506600000000 ] - [ -0.0023095300000000, -0.0002999600000000, 0.0010506600000000 ] - [ -0.0030598600000000, 0.0020995200000000, 0.0002118600000000 ] - [ -0.0012805100000000, 0.0007935600000000, 0.0003875200000000 ] - [ 0.0006082100000000, 0.0013561000000000, -0.0009295000000000 ] - [ 0.0006082100000000, 0.0013561000000000, 0.0009295000000000 ] - [ 0.0016848900000000, -0.0032732100000000, -0.0001791500000000 ] - [ 0.0000579200000000, -0.0015026500000000, 0.0004099600000000 ]- atom: 43 displacement: [ 0.0049999999992276, -0.0086602540382903, 0.0000000000000000 ] forces: - [ 0.0032016300000000, -0.0070263700000000, 0.0048326900000000 ] - [ 0.0000853900000000, -0.0002556000000000, 0.0005686500000000 ] - [ -0.0019784900000000, -0.0040588400000000, 0.0000000000000000 ] - [ -0.0000977300000000, -0.0029373700000000, 0.0000000000000000 ] - [ -0.0017003200000000, -0.0018358700000000, -0.0013317000000000 ] - [ -0.0017003200000000, -0.0018358700000000, 0.0013317000000000 ] - [ 0.0051465100000000, -0.0227802100000000, 0.0000000000000000 ] - [ 0.0027566500000000, 0.0014034900000000, 0.0000000000000000 ] - [ -0.0023440500000000, 0.0019513400000000, -0.0029142500000000 ] - [ -0.0002813800000000, 0.0000111600000000, 0.0000468500000000 ] - [ 0.0004707800000000, 0.0027258400000000, 0.0004295000000000 ] - [ 0.0004707800000000, 0.0027258400000000, -0.0004295000000000 ] - [ 0.0019888400000000, -0.0003658700000000, 0.0003074800000000 ] - [ 0.0019888400000000, -0.0003658700000000, -0.0003074800000000 ] - [ -0.0015023800000000, 0.0048298800000000, 0.0000000000000000 ] - [ -0.0024899200000000, 0.0016551700000000, 0.0000000000000000 ] - [ -0.0023440500000000, 0.0019513400000000, 0.0029142500000000 ] - [ -0.0002813800000000, 0.0000111600000000, -0.0000468500000000 ] - [ 0.0000853900000000, -0.0002556000000000, -0.0005686500000000 ] - [ 0.0032016300000000, -0.0070263700000000, -0.0048326900000000 ] - [ -0.0035455600000000, 0.0046265100000000, 0.0000000000000000 ] - [ 0.0008415200000000, -0.0002425000000000, 0.0000000000000000 ] - [ -0.0013428100000000, 0.0026764900000000, 0.0000016300000000 ] - [ -0.0013428100000000, 0.0026764900000000, -0.0000016300000000 ] - [ 0.0019712500000000, -0.0020937200000000, 0.0035339500000000 ] - [ 0.0019712500000000, -0.0020937200000000, -0.0035339500000000 ] - [ -0.0019764500000000, -0.0020663000000000, 0.0009007800000000 ] - [ -0.0019764500000000, -0.0020663000000000, -0.0009007800000000 ] - [ 0.0000726900000000, -0.0032610800000000, 0.0000000000000000 ] - [ -0.0000478700000000, 0.0008629800000000, 0.0000000000000000 ] - [ 0.0224345700000000, -0.0575086900000000, 0.0000000000000000 ] - [ -0.0007810900000000, -0.0009491200000000, 0.0000000000000000 ] - [ -0.0012365600000000, -0.0013274100000000, 0.0011315700000000 ] - [ -0.0000703300000000, -0.0001099400000000, -0.0000784300000000 ] - [ -0.0012365600000000, -0.0013274100000000, -0.0011315700000000 ] - [ -0.0000703300000000, -0.0001099400000000, 0.0000784300000000 ] - [ -0.0181574700000000, -0.0036326000000000, -0.0094612200000000 ] - [ 0.0011658500000000, 0.0008132200000000, 0.0005590100000000 ] - [ -0.0017536000000000, 0.0019567000000000, -0.0000325100000000 ] - [ -0.0017536000000000, 0.0019567000000000, 0.0000325100000000 ] - [ 0.0318307000000000, 0.0117115600000000, 0.0000000000000000 ] - [ 0.0003491600000000, 0.0000951200000000, 0.0000000000000000 ] - [ -0.0269648200000000, 0.0944258700000000, 0.0000000000000000 ] - [ -0.0001733800000000, 0.0001887000000000, 0.0000000000000000 ] - [ 0.0006641500000000, -0.0007516800000000, -0.0005220800000000 ] - [ -0.0011182000000000, 0.0005501300000000, -0.0003505900000000 ] - [ -0.0181574700000000, -0.0036326000000000, 0.0094612200000000 ] - [ 0.0011658500000000, 0.0008132200000000, -0.0005590100000000 ] - [ 0.0034653700000000, -0.0050900900000000, 0.0000000000000000 ] - [ 0.0001861100000000, -0.0002050400000000, 0.0000000000000000 ] - [ 0.0011175800000000, -0.0011690000000000, -0.0001967400000000 ] - [ 0.0011904100000000, -0.0014776100000000, -0.0003429500000000 ] - [ 0.0016803200000000, -0.0034739500000000, 0.0000000000000000 ] - [ -0.0000974000000000, 0.0002382100000000, 0.0000000000000000 ] - [ 0.0006438900000000, 0.0016511500000000, -0.0005964700000000 ] - [ 0.0004353800000000, 0.0015589500000000, 0.0003855400000000 ] - [ 0.0011904100000000, -0.0014776100000000, 0.0003429500000000 ] - [ 0.0011175800000000, -0.0011690000000000, 0.0001967400000000 ] - [ 0.0007965300000000, -0.0000762400000000, 0.0000000000000000 ] - [ -0.0002247100000000, -0.0002945300000000, 0.0000000000000000 ] - [ -0.0016243000000000, 0.0005271000000000, -0.0009062500000000 ] - [ -0.0000210000000000, -0.0012465100000000, -0.0003284800000000 ] - [ 0.0026653300000000, 0.0025576400000000, 0.0000000000000000 ] - [ 0.0000837600000000, 0.0002560000000000, 0.0000000000000000 ] - [ 0.0005230800000000, 0.0005031700000000, -0.0004305000000000 ] - [ 0.0005230800000000, 0.0005031700000000, 0.0004305000000000 ] - [ -0.0013356500000000, -0.0005102500000000, -0.0015061200000000 ] - [ -0.0009600600000000, -0.0009207000000000, 0.0037016800000000 ] - [ 0.0001977100000000, 0.0009926000000000, -0.0008459800000000 ] - [ 0.0001977100000000, 0.0009926000000000, 0.0008459800000000 ] - [ 0.0004353800000000, 0.0015589500000000, -0.0003855400000000 ] - [ 0.0006438900000000, 0.0016511500000000, 0.0005964700000000 ] - [ 0.0004592100000000, -0.0008681800000000, -0.0003656200000000 ] - [ 0.0004592100000000, -0.0008681800000000, 0.0003656200000000 ] - [ -0.0009600600000000, -0.0009207000000000, -0.0037016800000000 ] - [ -0.0013356500000000, -0.0005102500000000, 0.0015061200000000 ] - [ 0.0029477200000000, 0.0009760900000000, 0.0010594400000000 ] - [ 0.0029477200000000, 0.0009760900000000, -0.0010594400000000 ] - [ 0.0006641500000000, -0.0007516800000000, 0.0005220800000000 ] - [ -0.0011182000000000, 0.0005501300000000, 0.0003505900000000 ] - [ -0.0003436200000000, -0.0022230700000000, 0.0009289800000000 ] - [ -0.0003436200000000, -0.0022230700000000, -0.0009289800000000 ] - [ -0.0016243000000000, 0.0005271000000000, 0.0009062500000000 ] - [ -0.0000210000000000, -0.0012465100000000, 0.0003284800000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015419800000000, -0.0040524000000000, 0.0101431600000000 ] - [ 0.0001564600000000, -0.0001269000000000, -0.0024724700000000 ] - [ -0.0000598200000000, -0.0030272900000000, 0.0023781400000000 ] - [ -0.0000422300000000, -0.0030187600000000, -0.0014227100000000 ] - [ -0.0012357300000000, -0.0009894100000000, -0.0033037300000000 ] - [ -0.0040336100000000, -0.0019541100000000, -0.0033286500000000 ] - [ 0.0026424800000000, 0.0014169100000000, 0.0051376900000000 ] - [ 0.0026343600000000, 0.0014722900000000, -0.0016374500000000 ] - [ -0.0010030000000000, 0.0003766300000000, 0.0009655600000000 ] - [ 0.0002357800000000, -0.0001113300000000, -0.0014755800000000 ] - [ -0.0004223800000000, 0.0025044500000000, -0.0006172700000000 ] - [ 0.0005009600000000, 0.0035261200000000, -0.0006176100000000 ] - [ 0.0023635800000000, -0.0016155300000000, -0.0005233300000000 ] - [ 0.0028188800000000, -0.0014721500000000, -0.0005225500000000 ] - [ -0.0025914900000000, 0.0015306200000000, 0.0044223500000000 ] - [ -0.0025929500000000, 0.0015451000000000, -0.0013683200000000 ] - [ 0.0009971400000000, -0.0003549300000000, 0.0014422800000000 ] - [ -0.0002339200000000, 0.0001115500000000, -0.0010269100000000 ] - [ -0.0001559800000000, 0.0001285900000000, -0.0020307000000000 ] - [ -0.0012399900000000, 0.0038384900000000, 0.0102917800000000 ] - [ 0.0010243800000000, -0.0004792500000000, 0.0035032900000000 ] - [ 0.0010145400000000, -0.0004858900000000, -0.0015477700000000 ] - [ -0.0006594700000000, 0.0026607700000000, -0.0003545100000000 ] - [ -0.0013660500000000, -0.0016770300000000, -0.0003618800000000 ] - [ 0.0025783800000000, -0.0009957100000000, -0.0028243200000000 ] - [ -0.0007046100000000, 0.0022568200000000, -0.0028132100000000 ] - [ -0.0016980900000000, -0.0018348800000000, -0.0000413600000000 ] - [ 0.0018420300000000, -0.0004082700000000, -0.0000532800000000 ] - [ -0.0000988900000000, 0.0011121600000000, 0.0055214600000000 ] - [ -0.0000850600000000, 0.0011190900000000, -0.0015766700000000 ] - [ -0.0003812700000000, -0.0002718400000000, 0.0608850200000000 ] - [ -0.0009243100000000, -0.0006326800000000, -0.0020077200000000 ] - [ 0.0006082300000000, 0.0006860900000000, -0.0005486600000000 ] - [ -0.0000479900000000, -0.0000778300000000, 0.0005982800000000 ] - [ -0.0006062400000000, -0.0006834300000000, -0.0005529700000000 ] - [ 0.0000487100000000, 0.0000788700000000, 0.0005994200000000 ] - [ 0.0217955100000000, 0.0252393400000000, 0.0020146100000000 ] - [ 0.0012151300000000, 0.0009474400000000, 0.0018685200000000 ] - [ -0.0008668100000000, 0.0012446000000000, 0.0020891100000000 ] - [ -0.0000804700000000, -0.0010142000000000, 0.0020744600000000 ] - [ 0.0005628600000000, -0.0000981800000000, -0.0118762400000000 ] - [ 0.0004699200000000, -0.0001117200000000, 0.0007730800000000 ] - [ -0.0009082400000000, 0.0000765000000000, -0.0752613200000000 ] - [ -0.0000708300000000, -0.0000219700000000, 0.0009296200000000 ] - [ -0.0010382800000000, -0.0004288000000000, -0.0026345300000000 ] - [ -0.0010359200000000, 0.0008223100000000, 0.0007369400000000 ] - [ -0.0195593700000000, -0.0240540300000000, 0.0012814400000000 ] - [ 0.0011300100000000, 0.0004468200000000, 0.0011825400000000 ] - [ 0.0000417500000000, -0.0000489700000000, -0.0031731700000000 ] - [ 0.0000506500000000, -0.0000488200000000, 0.0008062900000000 ] - [ 0.0009026600000000, -0.0011249600000000, 0.0004432100000000 ] - [ 0.0012565100000000, -0.0000823400000000, -0.0008179200000000 ] - [ -0.0001433200000000, 0.0004571900000000, -0.0010431300000000 ] - [ -0.0001397300000000, 0.0004640000000000, 0.0006904100000000 ] - [ -0.0000188400000000, 0.0015000000000000, -0.0001491400000000 ] - [ -0.0003965500000000, 0.0013443300000000, 0.0011692800000000 ] - [ 0.0011249200000000, -0.0012528900000000, -0.0001349600000000 ] - [ 0.0014799100000000, -0.0002109900000000, 0.0011344000000000 ] - [ -0.0003269600000000, -0.0003530000000000, -0.0013481900000000 ] - [ -0.0003341900000000, -0.0003539300000000, 0.0006871500000000 ] - [ 0.0022318900000000, -0.0003499500000000, -0.0028833200000000 ] - [ -0.0002308500000000, -0.0013162100000000, 0.0007615600000000 ] - [ 0.0000269500000000, 0.0000739600000000, -0.0031731500000000 ] - [ 0.0000167900000000, 0.0000720300000000, 0.0008063500000000 ] - [ 0.0003520800000000, 0.0003535900000000, 0.0000673100000000 ] - [ -0.0003775900000000, -0.0004972400000000, 0.0000719700000000 ] - [ -0.0013970300000000, 0.0000274100000000, 0.0011676600000000 ] - [ -0.0005873900000000, -0.0024504200000000, 0.0006223100000000 ] - [ -0.0008214500000000, 0.0004823600000000, 0.0007047900000000 ] - [ 0.0009515000000000, -0.0004436200000000, 0.0007085000000000 ] - [ 0.0003660400000000, 0.0013860700000000, 0.0004762100000000 ] - [ -0.0000053400000000, 0.0012302100000000, -0.0008252900000000 ] - [ -0.0000378200000000, -0.0004589000000000, 0.0000675600000000 ] - [ -0.0000676900000000, 0.0005509000000000, 0.0000715500000000 ] - [ -0.0017676100000000, 0.0010666900000000, 0.0013173700000000 ] - [ -0.0009535900000000, -0.0014218400000000, 0.0018541200000000 ] - [ 0.0026368500000000, 0.0009763900000000, 0.0014003200000000 ] - [ -0.0019394500000000, -0.0002602500000000, 0.0013887700000000 ] - [ -0.0013383200000000, 0.0017538600000000, -0.0019366500000000 ] - [ -0.0013462400000000, 0.0005114400000000, 0.0014268900000000 ] - [ -0.0003275600000000, -0.0022848700000000, 0.0011731400000000 ] - [ 0.0005974800000000, 0.0013479700000000, 0.0011707600000000 ] - [ -0.0021861900000000, -0.0023684500000000, -0.0021927700000000 ] - [ 0.0002694000000000, -0.0014138400000000, 0.0014528300000000 ]