# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c2d5d38-9ef7-4bb1-947f-102d855139cb/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 BeAlH5 / C2/c (15) / materials id 23720](https://mdr.nims.go.jp/datasets/5c56d0a1-81e0-4a2e-865b-1c75496cdf4e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.851262065000000, -3.491792890000000, 0.010498225000000 ] # a - [ 2.851262065000000, 3.491792890000000, 0.010498225000000 ] # b - [ -2.637834940000000, 0.000000000000000, 5.501514530000000 ] # c points: - symbol: H # 1 coordinates: [ 0.734599960000000, 0.628337540000000, 0.432695890000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.371662460000000, 0.265400040000000, 0.067304110000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.265400040000000, 0.371662460000000, 0.567304110000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.628337540000000, 0.734599960000000, 0.932695890000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.106162940000000, 0.893837060000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.893837060000000, 0.106162940000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.088323620000000, 0.657533260000000, 0.864264060000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.342466740000000, 0.911676380000000, 0.635735940000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.911676380000000, 0.342466740000000, 0.135735940000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.657533260000000, 0.088323620000000, 0.364264060000000 ] mass: 1.007940 - symbol: Be # 11 coordinates: [ 0.674586550000000, 0.325413450000000, 0.250000000000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.325413450000000, 0.674586550000000, 0.750000000000000 ] mass: 9.012182 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.175051904114276, -0.143192914285360, 0.083932892745840 ] # a* - [ 0.175051904114276, 0.143192914285360, 0.083932892745840 ] # b* - [ -0.000668083040061, 0.000000000000000, 0.181447799832332 ] # c*unit_cell: lattice: - [ 5.702524130000000, 0.000000000000000, 0.020996450000000 ] # a - [ 0.000000000000000, 6.983585780000000, 0.000000000000000 ] # b - [ -2.637834940000000, 0.000000000000000, 5.501514530000000 ] # c points: - symbol: H # 1 coordinates: [ 0.681468750000000, 0.946868790000000, 0.432695890000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.318531250000000, 0.946868790000000, 0.067304110000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.318531250000000, 0.053131210000000, 0.567304110000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.681468750000000, 0.053131210000000, 0.932695890000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.393837060000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.606162940000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.372928440000000, 0.284604820000000, 0.864264060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.627071560000000, 0.284604820000000, 0.635735940000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.627071560000000, 0.715395180000000, 0.135735940000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.372928440000000, 0.715395180000000, 0.364264060000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.181468750000000, 0.446868790000000, 0.432695890000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.818531250000000, 0.446868790000000, 0.067304110000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 13 coordinates: [ 0.818531250000000, 0.553131210000000, 0.567304110000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 14 coordinates: [ 0.181468750000000, 0.553131210000000, 0.932695890000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.893837060000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.106162940000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 17 coordinates: [ 0.872928440000000, 0.784604820000000, 0.864264060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 18 coordinates: [ 0.127071560000000, 0.784604820000000, 0.635735940000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 19 coordinates: [ 0.127071560000000, 0.215395180000000, 0.135735940000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 20 coordinates: [ 0.872928440000000, 0.215395180000000, 0.364264060000000 ] mass: 1.007940 reduced_to: 10 - symbol: Be # 21 coordinates: [ 0.500000000000000, 0.825413450000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.500000000000000, 0.174586550000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 23 coordinates: [ 0.000000000000000, 0.325413450000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 24 coordinates: [ 0.000000000000000, 0.674586550000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 22 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26supercell: lattice: - [ 11.405048259999999, 0.000000000000000, 0.041992900000000 ] # a - [ 0.000000000000000, 6.983585780000000, 0.000000000000000 ] # b - [ -5.275669880000000, 0.000000000000000, 11.003029059999999 ] # c points: - symbol: H # 1 coordinates: [ 0.340734375000000, 0.946868790000000, 0.216347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.840734375000000, 0.946868790000000, 0.216347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.340734375000000, 0.946868790000000, 0.716347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.840734375000000, 0.946868790000000, 0.716347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.159265625000000, 0.946868790000000, 0.033652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.659265625000000, 0.946868790000000, 0.033652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.159265625000000, 0.946868790000000, 0.533652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.659265625000000, 0.946868790000000, 0.533652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.159265625000000, 0.053131210000000, 0.283652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.659265625000000, 0.053131210000000, 0.283652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.159265625000000, 0.053131210000000, 0.783652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.659265625000000, 0.053131210000000, 0.783652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.340734375000000, 0.053131210000000, 0.466347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.840734375000000, 0.053131210000000, 0.466347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.340734375000000, 0.053131210000000, 0.966347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.840734375000000, 0.053131210000000, 0.966347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.250000000000000, 0.393837060000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.750000000000000, 0.393837060000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.250000000000000, 0.393837060000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.750000000000000, 0.393837060000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.250000000000000, 0.606162940000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.750000000000000, 0.606162940000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.250000000000000, 0.606162940000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.750000000000000, 0.606162940000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.186464220000000, 0.284604820000000, 0.432132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.686464220000000, 0.284604820000000, 0.432132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.186464220000000, 0.284604820000000, 0.932132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.686464220000000, 0.284604820000000, 0.932132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.313535780000000, 0.284604820000000, 0.317867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.813535780000000, 0.284604820000000, 0.317867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.313535780000000, 0.284604820000000, 0.817867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.813535780000000, 0.284604820000000, 0.817867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.313535780000000, 0.715395180000000, 0.067867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.813535780000000, 0.715395180000000, 0.067867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.313535780000000, 0.715395180000000, 0.567867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.813535780000000, 0.715395180000000, 0.567867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.186464220000000, 0.715395180000000, 0.182132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.686464220000000, 0.715395180000000, 0.182132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.186464220000000, 0.715395180000000, 0.682132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.686464220000000, 0.715395180000000, 0.682132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.090734375000000, 0.446868790000000, 0.216347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 42 coordinates: [ 0.590734375000000, 0.446868790000000, 0.216347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 43 coordinates: [ 0.090734375000000, 0.446868790000000, 0.716347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 44 coordinates: [ 0.590734375000000, 0.446868790000000, 0.716347945000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 45 coordinates: [ 0.409265625000000, 0.446868790000000, 0.033652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 46 coordinates: [ 0.909265625000000, 0.446868790000000, 0.033652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 47 coordinates: [ 0.409265625000000, 0.446868790000000, 0.533652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 48 coordinates: [ 0.909265625000000, 0.446868790000000, 0.533652055000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 49 coordinates: [ 0.409265625000000, 0.553131210000000, 0.283652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 50 coordinates: [ 0.909265625000000, 0.553131210000000, 0.283652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 51 coordinates: [ 0.409265625000000, 0.553131210000000, 0.783652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 52 coordinates: [ 0.909265625000000, 0.553131210000000, 0.783652055000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 53 coordinates: [ 0.090734375000000, 0.553131210000000, 0.466347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 54 coordinates: [ 0.590734375000000, 0.553131210000000, 0.466347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 55 coordinates: [ 0.090734375000000, 0.553131210000000, 0.966347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 56 coordinates: [ 0.590734375000000, 0.553131210000000, 0.966347945000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.893837060000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.893837060000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.893837060000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.893837060000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.106162940000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.106162940000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 63 coordinates: [ 0.000000000000000, 0.106162940000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 64 coordinates: [ 0.500000000000000, 0.106162940000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 65 coordinates: [ 0.436464220000000, 0.784604820000000, 0.432132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 66 coordinates: [ 0.936464220000000, 0.784604820000000, 0.432132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 67 coordinates: [ 0.436464220000000, 0.784604820000000, 0.932132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 68 coordinates: [ 0.936464220000000, 0.784604820000000, 0.932132030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 69 coordinates: [ 0.063535780000000, 0.784604820000000, 0.317867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 70 coordinates: [ 0.563535780000000, 0.784604820000000, 0.317867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 71 coordinates: [ 0.063535780000000, 0.784604820000000, 0.817867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 72 coordinates: [ 0.563535780000000, 0.784604820000000, 0.817867970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 73 coordinates: [ 0.063535780000000, 0.215395180000000, 0.067867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 74 coordinates: [ 0.563535780000000, 0.215395180000000, 0.067867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 75 coordinates: [ 0.063535780000000, 0.215395180000000, 0.567867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 76 coordinates: [ 0.563535780000000, 0.215395180000000, 0.567867970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 77 coordinates: [ 0.436464220000000, 0.215395180000000, 0.182132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 78 coordinates: [ 0.936464220000000, 0.215395180000000, 0.182132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 79 coordinates: [ 0.436464220000000, 0.215395180000000, 0.682132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 80 coordinates: [ 0.936464220000000, 0.215395180000000, 0.682132030000000 ] mass: 1.007940 reduced_to: 37 - symbol: Be # 81 coordinates: [ 0.250000000000000, 0.825413450000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 82 coordinates: [ 0.750000000000000, 0.825413450000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 83 coordinates: [ 0.250000000000000, 0.825413450000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 84 coordinates: [ 0.750000000000000, 0.825413450000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 85 coordinates: [ 0.250000000000000, 0.174586550000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 86 coordinates: [ 0.750000000000000, 0.174586550000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 87 coordinates: [ 0.250000000000000, 0.174586550000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 88 coordinates: [ 0.750000000000000, 0.174586550000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 89 coordinates: [ 0.000000000000000, 0.325413450000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 90 coordinates: [ 0.500000000000000, 0.325413450000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 91 coordinates: [ 0.000000000000000, 0.325413450000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 92 coordinates: [ 0.500000000000000, 0.325413450000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 93 coordinates: [ 0.000000000000000, 0.674586550000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 94 coordinates: [ 0.500000000000000, 0.674586550000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 95 coordinates: [ 0.000000000000000, 0.674586550000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 96 coordinates: [ 0.500000000000000, 0.674586550000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 85 - symbol: Al # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 105 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 106 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 101born_effective_charge:- # 1 (H) - [ -0.839509640000000, -0.227926830000000, -0.285328280000000 ] - [ -0.239814990000000, -0.611320400000000, -0.172746510000000 ] - [ -0.247504850000000, -0.160355270000000, -0.696445570000000 ]- # 2 (H) - [ -0.839509640000000, 0.227926830000000, -0.285328280000000 ] - [ 0.239814990000000, -0.611320400000000, 0.172746510000000 ] - [ -0.247504850000000, 0.160355270000000, -0.696445570000000 ]- # 3 (H) - [ -0.839509640000000, -0.227926830000000, -0.285328280000000 ] - [ -0.239814990000000, -0.611320400000000, -0.172746510000000 ] - [ -0.247504850000000, -0.160355270000000, -0.696445570000000 ]- # 4 (H) - [ -0.839509640000000, 0.227926830000000, -0.285328280000000 ] - [ 0.239814990000000, -0.611320400000000, 0.172746510000000 ] - [ -0.247504850000000, 0.160355270000000, -0.696445570000000 ]- # 5 (H) - [ -0.652871680000000, 0.000000000000000, 0.277878350000000 ] - [ -0.000000000000000, -0.550043740000000, 0.000000000000000 ] - [ 0.256926070000000, -0.000000000000000, -1.154540310000000 ]- # 6 (H) - [ -0.652871680000000, 0.000000000000000, 0.277878350000000 ] - [ -0.000000000000000, -0.550043740000000, 0.000000000000000 ] - [ 0.256926070000000, -0.000000000000000, -1.154540310000000 ]- # 7 (H) - [ -0.486296600000000, 0.114416320000000, 0.081760790000000 ] - [ 0.147997240000000, -0.858611160000000, -0.228973010000000 ] - [ 0.101947920000000, -0.234508340000000, -0.654457970000000 ]- # 8 (H) - [ -0.486296600000000, -0.114416320000000, 0.081760790000000 ] - [ -0.147997240000000, -0.858611160000000, 0.228973010000000 ] - [ 0.101947920000000, 0.234508340000000, -0.654457970000000 ]- # 9 (H) - [ -0.486296600000000, 0.114416320000000, 0.081760790000000 ] - [ 0.147997240000000, -0.858611160000000, -0.228973010000000 ] - [ 0.101947920000000, -0.234508340000000, -0.654457970000000 ]- # 10 (H) - [ -0.486296600000000, -0.114416320000000, 0.081760790000000 ] - [ -0.147997240000000, -0.858611160000000, 0.228973010000000 ] - [ 0.101947920000000, 0.234508340000000, -0.654457970000000 ]- # 11 (Be) - [ 0.939052600000000, 0.000000000000000, 0.449269320000000 ] - [ -0.000000000000000, 1.137246770000000, 0.000000000000000 ] - [ -0.025372410000000, 0.000000000000000, 1.116241670000000 ]- # 12 (Be) - [ 0.939052600000000, 0.000000000000000, 0.449269320000000 ] - [ -0.000000000000000, 1.137246770000000, 0.000000000000000 ] - [ -0.025372410000000, 0.000000000000000, 1.116241670000000 ]- # 13 (Al) - [ 2.365431560000000, -0.289556980000000, -0.320012690000000 ] - [ -0.505377930000000, 2.352660100000000, 0.173437540000000 ] - [ 0.059560190000000, -0.011284390000000, 2.740105710000000 ]- # 14 (Al) - [ 2.365431560000000, 0.289556980000000, -0.320012690000000 ] - [ 0.505377930000000, 2.352660100000000, -0.173437540000000 ] - [ 0.059560190000000, 0.011284390000000, 2.740105710000000 ]dielectric_constant: - [ 4.011142910000000, 0.000000000000000, 0.028529460000000 ] - [ 0.000000000000000, 4.078817170000000, 0.000000000000000 ] - [ 0.028529310000000, 0.000000000000000, 4.348407580000000 ]displacements:- atom: 1 displacement: [ 0.0099999322166437, 0.0000000000000000, 0.0000368193228128 ] forces: - [ -0.0781914600000000, -0.0318506500000000, -0.0360423700000000 ] - [ 0.0008666500000000, -0.0004366600000000, -0.0002560900000000 ] - [ 0.0002431000000000, -0.0006287100000000, -0.0004942800000000 ] - [ 0.0006228900000000, -0.0004713700000000, 0.0000518100000000 ] - [ 0.0023975200000000, 0.0006537200000000, 0.0038039600000000 ] - [ 0.0001860200000000, -0.0006666400000000, 0.0003050400000000 ] - [ -0.0003782100000000, -0.0005654500000000, 0.0003475500000000 ] - [ -0.0001111400000000, -0.0008237000000000, 0.0010921500000000 ] - [ 0.0010085100000000, 0.0000673800000000, -0.0002542900000000 ] - [ 0.0004596500000000, 0.0011912500000000, 0.0010449000000000 ] - [ -0.0005819300000000, 0.0005367600000000, 0.0003797500000000 ] - [ -0.0001649400000000, 0.0006202200000000, 0.0004423700000000 ] - [ -0.0003095500000000, 0.0007985200000000, -0.0005827700000000 ] - [ 0.0007301100000000, 0.0004481300000000, -0.0001636800000000 ] - [ -0.0003096000000000, 0.0008042700000000, -0.0007919500000000 ] - [ 0.0007311900000000, 0.0003704100000000, -0.0001403400000000 ] - [ -0.0006896700000000, 0.0007351100000000, 0.0004587100000000 ] - [ 0.0003819200000000, 0.0000788400000000, -0.0001902600000000 ] - [ -0.0000022200000000, 0.0000370400000000, -0.0001792800000000 ] - [ 0.0000321300000000, 0.0000836400000000, 0.0003639200000000 ] - [ 0.0001215900000000, -0.0000165300000000, -0.0006595100000000 ] - [ 0.0002002400000000, -0.0001032200000000, 0.0001302900000000 ] - [ -0.0001871300000000, -0.0000035200000000, 0.0000202100000000 ] - [ 0.0001606800000000, -0.0000972500000000, 0.0000359800000000 ] - [ -0.0004991600000000, -0.0008749000000000, -0.0003811500000000 ] - [ -0.0003541700000000, -0.0005586800000000, 0.0002465000000000 ] - [ -0.0008818200000000, -0.0004272000000000, 0.0001942100000000 ] - [ -0.0003250900000000, -0.0007369400000000, 0.0000630100000000 ] - [ 0.0004027900000000, -0.0009024300000000, -0.0002310200000000 ] - [ 0.0007521400000000, -0.0005149300000000, -0.0000064900000000 ] - [ 0.0003735000000000, -0.0006098700000000, -0.0000676400000000 ] - [ 0.0005894300000000, -0.0006933000000000, 0.0000231800000000 ] - [ -0.0005299600000000, -0.0009724200000000, -0.0015880700000000 ] - [ 0.0007808500000000, 0.0005871500000000, -0.0001124000000000 ] - [ 0.0005080000000000, 0.0005685900000000, -0.0002084700000000 ] - [ 0.0005447500000000, 0.0006734500000000, 0.0001275900000000 ] - [ 0.0010921600000000, 0.0053449000000000, 0.0018300900000000 ] - [ -0.0001159700000000, 0.0005370400000000, 0.0000808700000000 ] - [ -0.0005216900000000, 0.0006287300000000, 0.0000051700000000 ] - [ -0.0004345400000000, 0.0005705700000000, 0.0002777900000000 ] - [ 0.0007472500000000, -0.0000948300000000, -0.0003860500000000 ] - [ 0.0007470800000000, -0.0003328400000000, -0.0003377600000000 ] - [ 0.0003492800000000, -0.0005741000000000, -0.0003857400000000 ] - [ 0.0003485100000000, -0.0005340100000000, -0.0002999200000000 ] - [ -0.0006647600000000, -0.0002133700000000, -0.0000470900000000 ] - [ 0.0000846900000000, -0.0007390100000000, 0.0005439500000000 ] - [ -0.0005735800000000, -0.0004692100000000, 0.0001774600000000 ] - [ -0.0001772500000000, -0.0006426800000000, 0.0005717600000000 ] - [ -0.0008712500000000, 0.0004553500000000, -0.0002306200000000 ] - [ 0.0000549100000000, 0.0006932200000000, 0.0005076500000000 ] - [ -0.0004149900000000, 0.0004359600000000, 0.0002238500000000 ] - [ 0.0000240700000000, 0.0007718000000000, 0.0008509300000000 ] - [ 0.0005462400000000, 0.0005469100000000, -0.0004462000000000 ] - [ 0.0001294700000000, 0.0002288600000000, 0.0001126000000000 ] - [ 0.0001359100000000, 0.0010532200000000, 0.0000668700000000 ] - [ 0.0005458000000000, 0.0005009900000000, -0.0003979600000000 ] - [ 0.0006112300000000, -0.0000035700000000, -0.0002754700000000 ] - [ 0.0042307000000000, 0.0001560500000000, -0.0032062300000000 ] - [ -0.0000021000000000, 0.0000290400000000, 0.0001816000000000 ] - [ -0.0001121700000000, 0.0000490000000000, -0.0000259800000000 ] - [ 0.0003743000000000, -0.0000533600000000, -0.0002865100000000 ] - [ -0.0003272400000000, 0.0009467100000000, 0.0034450000000000 ] - [ 0.0000846800000000, -0.0002494600000000, 0.0009438200000000 ] - [ 0.0000680000000000, -0.0000706700000000, -0.0003381800000000 ] - [ -0.0009307100000000, -0.0006462000000000, -0.0001079400000000 ] - [ -0.0003594800000000, -0.0006259200000000, 0.0000310100000000 ] - [ -0.0001839000000000, -0.0010151400000000, -0.0006380800000000 ] - [ -0.0001063900000000, -0.0004021500000000, 0.0005307300000000 ] - [ 0.0007456100000000, -0.0004315000000000, -0.0002131700000000 ] - [ 0.0018841300000000, -0.0030823300000000, 0.0020618000000000 ] - [ 0.0004631400000000, -0.0007338900000000, 0.0002557300000000 ] - [ 0.0005527200000000, -0.0006578700000000, -0.0001911100000000 ] - [ 0.0008124800000000, 0.0004046200000000, -0.0000526100000000 ] - [ 0.0008773500000000, 0.0012488600000000, -0.0004933600000000 ] - [ 0.0005638900000000, 0.0005964600000000, -0.0000463000000000 ] - [ 0.0002702800000000, 0.0008562000000000, 0.0002806400000000 ] - [ 0.0017511300000000, 0.0047133300000000, -0.0009919500000000 ] - [ -0.0002167900000000, 0.0006234300000000, 0.0000546500000000 ] - [ -0.0005139400000000, 0.0007084300000000, 0.0000624100000000 ] - [ -0.0005348400000000, 0.0005381400000000, 0.0002719700000000 ] - [ 0.0163755700000000, 0.0159535300000000, 0.0183558600000000 ] - [ -0.0005448700000000, 0.0003996900000000, -0.0002065400000000 ] - [ 0.0000421500000000, 0.0005029100000000, 0.0001534300000000 ] - [ -0.0002926600000000, 0.0005239600000000, -0.0005742400000000 ] - [ 0.0004898800000000, -0.0000160000000000, 0.0010877200000000 ] - [ -0.0003361800000000, -0.0006672600000000, -0.0006131500000000 ] - [ 0.0005033800000000, -0.0006341200000000, 0.0001709200000000 ] - [ -0.0002807900000000, -0.0002982200000000, -0.0002571400000000 ] - [ -0.0005663600000000, 0.0006195100000000, -0.0002953300000000 ] - [ -0.0009398900000000, -0.0009964900000000, 0.0010288000000000 ] - [ -0.0000441300000000, 0.0005847400000000, -0.0001876100000000 ] - [ 0.0002498600000000, 0.0001307000000000, 0.0000097500000000 ] - [ -0.0003877200000000, -0.0006065200000000, -0.0000510400000000 ] - [ 0.0026392700000000, 0.0005137700000000, 0.0000142000000000 ] - [ -0.0001005400000000, -0.0007452500000000, -0.0007995000000000 ] - [ -0.0002912200000000, -0.0001425200000000, 0.0002258000000000 ] - [ -0.0031868000000000, 0.0014867500000000, -0.0011614800000000 ] - [ -0.0006970300000000, -0.0010832900000000, 0.0032841600000000 ] - [ -0.0004948500000000, 0.0000135100000000, 0.0000477600000000 ] - [ 0.0018053600000000, 0.0009958000000000, -0.0012574600000000 ] - [ -0.0019354000000000, -0.0002292700000000, 0.0003601300000000 ] - [ 0.0469777500000000, 0.0088135100000000, 0.0091667100000000 ] - [ 0.0002675900000000, 0.0000233600000000, -0.0010760100000000 ] - [ -0.0001764900000000, -0.0000198900000000, 0.0002500200000000 ] - [ 0.0023958100000000, -0.0003663900000000, -0.0003576600000000 ] - [ -0.0009255600000000, 0.0001060100000000, 0.0001609900000000 ] - [ -0.0000009500000000, 0.0000805900000000, 0.0008336900000000 ] - [ -0.0004702900000000, 0.0000151400000000, -0.0008318400000000 ] - [ 0.0015819100000000, -0.0024634100000000, 0.0023045000000000 ] - [ -0.0010965100000000, 0.0000654400000000, -0.0001260800000000 ] - [ 0.0002566700000000, 0.0000832200000000, 0.0001489600000000 ] - [ -0.0004280000000000, -0.0000093300000000, -0.0005595300000000 ]- atom: 1 displacement: [ -0.0099999322166437, 0.0000000000000000, -0.0000368193228128 ] forces: - [ 0.0763685600000000, 0.0302527500000000, 0.0348526500000000 ] - [ -0.0001783000000000, -0.0007114500000000, -0.0005111000000000 ] - [ 0.0004429400000000, -0.0005202300000000, -0.0002739900000000 ] - [ 0.0000645600000000, -0.0006772700000000, -0.0008186500000000 ] - [ -0.0030750300000000, -0.0018105300000000, -0.0030496100000000 ] - [ -0.0008679200000000, -0.0004818600000000, 0.0004609700000000 ] - [ -0.0003084500000000, -0.0005834500000000, 0.0004207300000000 ] - [ -0.0005744500000000, -0.0003256300000000, -0.0003219100000000 ] - [ -0.0017095200000000, 0.0010852900000000, 0.0010259500000000 ] - [ -0.0011512300000000, -0.0000445100000000, -0.0002790000000000 ] - [ -0.0001046800000000, 0.0006124600000000, 0.0003885200000000 ] - [ -0.0005214000000000, 0.0005283000000000, 0.0003256700000000 ] - [ 0.0009929800000000, 0.0003506000000000, -0.0001843000000000 ] - [ -0.0000437200000000, 0.0007000500000000, -0.0006041100000000 ] - [ 0.0009912600000000, 0.0003453500000000, 0.0000222400000000 ] - [ -0.0000426400000000, 0.0007773900000000, -0.0006263600000000 ] - [ 0.0006951700000000, -0.0005885800000000, -0.0004639000000000 ] - [ -0.0003804800000000, 0.0000625900000000, 0.0001893500000000 ] - [ 0.0000015100000000, 0.0001046600000000, 0.0001804300000000 ] - [ -0.0000319500000000, 0.0000579800000000, -0.0003629400000000 ] - [ -0.0001207100000000, -0.0001226200000000, 0.0006561000000000 ] - [ -0.0001994900000000, -0.0000390800000000, -0.0001299400000000 ] - [ 0.0001828400000000, -0.0001343600000000, -0.0000101300000000 ] - [ -0.0001599800000000, -0.0000446700000000, -0.0000363500000000 ] - [ -0.0004883000000000, -0.0004214800000000, 0.0005113900000000 ] - [ -0.0006318100000000, -0.0007405900000000, -0.0001174700000000 ] - [ -0.0001057900000000, -0.0008701800000000, -0.0000645300000000 ] - [ -0.0006609300000000, -0.0005626800000000, 0.0000653100000000 ] - [ 0.0005839900000000, -0.0003927100000000, 0.0001008300000000 ] - [ 0.0002344400000000, -0.0007853500000000, -0.0001219700000000 ] - [ 0.0006124600000000, -0.0006889200000000, -0.0000600500000000 ] - [ 0.0003973100000000, -0.0006061500000000, -0.0001515200000000 ] - [ 0.0015320200000000, 0.0023331300000000, 0.0015119600000000 ] - [ 0.0002071200000000, 0.0007112800000000, -0.0000164100000000 ] - [ 0.0004784500000000, 0.0007305200000000, 0.0000798500000000 ] - [ 0.0004414000000000, 0.0006260800000000, -0.0002557600000000 ] - [ -0.0020843600000000, -0.0040683000000000, -0.0017134000000000 ] - [ -0.0008685500000000, 0.0007600800000000, 0.0000480600000000 ] - [ -0.0004656300000000, 0.0006696400000000, 0.0001248600000000 ] - [ -0.0005514800000000, 0.0007286400000000, -0.0001488200000000 ] - [ -0.0000614300000000, -0.0010540600000000, -0.0003827600000000 ] - [ -0.0000611000000000, -0.0008156300000000, -0.0004302800000000 ] - [ 0.0003379900000000, -0.0005734300000000, -0.0003806400000000 ] - [ 0.0003379500000000, -0.0006143800000000, -0.0004677600000000 ] - [ -0.0000280400000000, -0.0009271300000000, 0.0008116800000000 ] - [ -0.0007695800000000, -0.0004103800000000, 0.0002238800000000 ] - [ -0.0001137400000000, -0.0006788900000000, 0.0005898600000000 ] - [ -0.0005083500000000, -0.0005063600000000, 0.0001972000000000 ] - [ 0.0001799200000000, 0.0006997100000000, 0.0009900900000000 ] - [ -0.0007399200000000, 0.0004551800000000, 0.0002606800000000 ] - [ -0.0002735000000000, 0.0007120100000000, 0.0005439600000000 ] - [ -0.0007085900000000, 0.0003766500000000, -0.0000815800000000 ] - [ 0.0001404300000000, 0.0006019300000000, -0.0003214500000000 ] - [ 0.0005518800000000, 0.0009169300000000, -0.0008804400000000 ] - [ 0.0005579900000000, 0.0000970500000000, -0.0008291700000000 ] - [ 0.0001404300000000, 0.0006474600000000, -0.0003702200000000 ] - [ -0.0006043300000000, 0.0001434000000000, 0.0002745400000000 ] - [ -0.0041782800000000, -0.0000133300000000, 0.0031631100000000 ] - [ 0.0000018600000000, 0.0001123300000000, -0.0001805100000000 ] - [ 0.0001116400000000, 0.0000925400000000, 0.0000264400000000 ] - [ -0.0003750000000000, -0.0000881900000000, 0.0002873000000000 ] - [ 0.0003150500000000, -0.0010847800000000, -0.0034281000000000 ] - [ -0.0000841700000000, 0.0001076300000000, -0.0009434600000000 ] - [ -0.0000685400000000, -0.0000708800000000, 0.0003369000000000 ] - [ -0.0000573100000000, -0.0006546700000000, 0.0002321400000000 ] - [ -0.0006267800000000, -0.0006733000000000, 0.0000976400000000 ] - [ -0.0008023200000000, -0.0002871100000000, 0.0007622700000000 ] - [ -0.0008813300000000, -0.0008986400000000, -0.0004040800000000 ] - [ 0.0002417100000000, -0.0008675600000000, 0.0000845500000000 ] - [ -0.0008789300000000, 0.0017504900000000, -0.0021611000000000 ] - [ 0.0005232600000000, -0.0005664100000000, -0.0003832200000000 ] - [ 0.0004335100000000, -0.0006420000000000, 0.0000621000000000 ] - [ 0.0001768000000000, 0.0008931400000000, -0.0000759700000000 ] - [ 0.0001100200000000, 0.0000585900000000, 0.0003623500000000 ] - [ 0.0004224300000000, 0.0007032500000000, -0.0000814800000000 ] - [ 0.0007151600000000, 0.0004443100000000, -0.0004071600000000 ] - [ -0.0027389400000000, -0.0033875000000000, 0.0011068000000000 ] - [ -0.0007686500000000, 0.0006757600000000, 0.0000726000000000 ] - [ -0.0004726800000000, 0.0005911500000000, 0.0000660800000000 ] - [ -0.0004513900000000, 0.0007611800000000, -0.0001430000000000 ] - [ -0.0162290500000000, -0.0153287100000000, -0.0186359300000000 ] - [ 0.0005424700000000, 0.0004541300000000, 0.0002040100000000 ] - [ -0.0000410400000000, 0.0003520200000000, -0.0001541500000000 ] - [ 0.0002918000000000, 0.0003304100000000, 0.0005725600000000 ] - [ -0.0004893600000000, -0.0008404700000000, -0.0010876500000000 ] - [ 0.0003346600000000, -0.0001845200000000, 0.0006153300000000 ] - [ -0.0005018100000000, -0.0002210600000000, -0.0001711000000000 ] - [ 0.0002795900000000, -0.0005549900000000, 0.0002569000000000 ] - [ 0.0005644100000000, 0.0002344000000000, 0.0002960900000000 ] - [ 0.0009422700000000, 0.0018454200000000, -0.0010248200000000 ] - [ 0.0000437000000000, 0.0002686600000000, 0.0001854400000000 ] - [ -0.0002483500000000, 0.0007218100000000, -0.0000105700000000 ] - [ 0.0003865200000000, -0.0002482400000000, 0.0000510800000000 ] - [ -0.0026207500000000, -0.0013561800000000, -0.0000094700000000 ] - [ 0.0000983600000000, -0.0001022100000000, 0.0007978600000000 ] - [ 0.0002915600000000, -0.0007094100000000, -0.0002242800000000 ] - [ 0.0031751800000000, -0.0014861100000000, 0.0011536000000000 ] - [ 0.0007016700000000, 0.0010728900000000, -0.0032606300000000 ] - [ 0.0004945300000000, -0.0000133700000000, -0.0000499000000000 ] - [ -0.0018006000000000, -0.0009913800000000, 0.0012459300000000 ] - [ 0.0019329800000000, 0.0002324100000000, -0.0003545400000000 ] - [ -0.0446699900000000, -0.0081387300000000, -0.0084670600000000 ] - [ -0.0002689800000000, -0.0000224300000000, 0.0010727500000000 ] - [ 0.0001766900000000, 0.0000196800000000, -0.0002497200000000 ] - [ -0.0023979200000000, 0.0003221700000000, 0.0003418300000000 ] - [ 0.0009233900000000, -0.0001053300000000, -0.0001593100000000 ] - [ -0.0000005600000000, -0.0000824200000000, -0.0008321600000000 ] - [ 0.0004702600000000, -0.0000139800000000, 0.0008273100000000 ] - [ -0.0015939400000000, 0.0024423600000000, -0.0022982000000000 ] - [ 0.0010940700000000, -0.0000621800000000, 0.0001248900000000 ] - [ -0.0002522800000000, -0.0000857400000000, -0.0001566700000000 ] - [ 0.0004251400000000, 0.0000089000000000, 0.0005581600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0302327100000000, -0.0457587400000000, -0.0379392400000000 ] - [ 0.0004820900000000, -0.0005614300000000, -0.0003724500000000 ] - [ 0.0002910200000000, -0.0006168100000000, -0.0004155100000000 ] - [ 0.0004475800000000, -0.0005971600000000, -0.0002889500000000 ] - [ -0.0015559100000000, -0.0013985900000000, -0.0008980500000000 ] - [ -0.0002538500000000, -0.0006259400000000, 0.0003786700000000 ] - [ -0.0003540400000000, -0.0005984300000000, 0.0004010500000000 ] - [ -0.0000974200000000, -0.0009128200000000, 0.0007987000000000 ] - [ -0.0008546400000000, 0.0006351300000000, 0.0003480200000000 ] - [ 0.0002716300000000, 0.0002634300000000, 0.0007470600000000 ] - [ -0.0003831000000000, 0.0006160400000000, 0.0004088100000000 ] - [ -0.0002993800000000, 0.0005726300000000, 0.0004293200000000 ] - [ 0.0001160800000000, 0.0005774100000000, -0.0004293700000000 ] - [ 0.0005478500000000, 0.0005368900000000, -0.0002534500000000 ] - [ 0.0001215700000000, 0.0005766800000000, -0.0004695800000000 ] - [ 0.0004707800000000, 0.0005368000000000, -0.0002974700000000 ] - [ 0.0000030900000000, 0.0010175100000000, 0.0001872000000000 ] - [ 0.0001993500000000, 0.0001363400000000, -0.0000894800000000 ] - [ -0.0000321300000000, 0.0000753500000000, 0.0000272800000000 ] - [ -0.0000102300000000, 0.0001534900000000, 0.0000489400000000 ] - [ 0.0001765700000000, -0.0000006000000000, -0.0004313500000000 ] - [ 0.0000365900000000, 0.0000116900000000, 0.0001145400000000 ] - [ -0.0002956000000000, 0.0001474000000000, 0.0005073000000000 ] - [ 0.0000551200000000, -0.0000693400000000, 0.0000166900000000 ] - [ -0.0005516500000000, -0.0004782300000000, 0.0001235300000000 ] - [ -0.0004234500000000, -0.0004007400000000, 0.0002319600000000 ] - [ -0.0007521300000000, -0.0003476300000000, 0.0002722000000000 ] - [ -0.0004550400000000, -0.0006651100000000, 0.0000689300000000 ] - [ 0.0006110700000000, -0.0002724300000000, -0.0001384400000000 ] - [ 0.0006356600000000, -0.0005626200000000, -0.0000263900000000 ] - [ 0.0004496100000000, -0.0005714100000000, -0.0000411400000000 ] - [ 0.0005316400000000, -0.0006426500000000, -0.0000468400000000 ] - [ 0.0013807700000000, 0.0033251400000000, 0.0024703500000000 ] - [ 0.0005627700000000, 0.0006576300000000, -0.0000804600000000 ] - [ 0.0004885800000000, 0.0006010500000000, -0.0001122000000000 ] - [ 0.0004899700000000, 0.0005843400000000, -0.0000611300000000 ] - [ 0.0009549600000000, 0.0031417600000000, 0.0015299300000000 ] - [ -0.0004403900000000, 0.0007589100000000, 0.0000728900000000 ] - [ -0.0005436200000000, 0.0005871300000000, 0.0001438400000000 ] - [ -0.0004687000000000, 0.0006000600000000, 0.0001242300000000 ] - [ 0.0005861600000000, -0.0002354000000000, -0.0004129200000000 ] - [ 0.0008262600000000, -0.0002340100000000, -0.0003056900000000 ] - [ 0.0003847200000000, -0.0005136600000000, -0.0003090300000000 ] - [ 0.0003443600000000, -0.0005134300000000, -0.0003204200000000 ] - [ -0.0006985000000000, 0.0001812600000000, -0.0001194800000000 ] - [ -0.0001808800000000, -0.0005993200000000, 0.0004276300000000 ] - [ -0.0004493100000000, -0.0004857200000000, 0.0002941700000000 ] - [ -0.0002771500000000, -0.0005767300000000, 0.0004623700000000 ] - [ -0.0004649600000000, 0.0012712600000000, 0.0000236400000000 ] - [ -0.0002263900000000, 0.0006448300000000, 0.0004348100000000 ] - [ -0.0004826900000000, 0.0005530300000000, 0.0003843700000000 ] - [ -0.0001484000000000, 0.0005695900000000, 0.0005433400000000 ] - [ 0.0004181000000000, 0.0005903700000000, -0.0004019100000000 ] - [ -0.0001303400000000, 0.0008868400000000, -0.0008558800000000 ] - [ 0.0006848000000000, 0.0008852600000000, 0.0002980800000000 ] - [ 0.0003725300000000, 0.0005905200000000, -0.0004017700000000 ] - [ 0.0000921100000000, -0.0000383100000000, -0.0000643500000000 ] - [ 0.0000913700000000, -0.0002585700000000, -0.0004865400000000 ] - [ 0.0000069500000000, 0.0000476500000000, 0.0000938000000000 ] - [ -0.0000625500000000, -0.0000029500000000, 0.0000006400000000 ] - [ 0.0000408800000000, -0.0000695700000000, -0.0000122900000000 ] - [ 0.0009710700000000, 0.0009054000000000, 0.0040598200000000 ] - [ 0.0000118200000000, -0.0000703100000000, -0.0000033000000000 ] - [ 0.0000091100000000, -0.0001437400000000, -0.0001353300000000 ] - [ -0.0006491000000000, -0.0009830300000000, -0.0005640900000000 ] - [ -0.0004559500000000, -0.0006693100000000, 0.0000556500000000 ] - [ -0.0005154900000000, -0.0007156300000000, -0.0000039800000000 ] - [ -0.0005011900000000, -0.0007708800000000, 0.0000660000000000 ] - [ 0.0005480400000000, -0.0006434100000000, -0.0000973100000000 ] - [ -0.0008769500000000, -0.0008447100000000, -0.0007517500000000 ] - [ 0.0004840700000000, -0.0007366600000000, 0.0000179100000000 ] - [ 0.0004747800000000, -0.0006768500000000, -0.0000756400000000 ] - [ 0.0007353900000000, 0.0006561500000000, 0.0000088000000000 ] - [ 0.0009509100000000, 0.0009710200000000, -0.0005743400000000 ] - [ 0.0005149800000000, 0.0006642100000000, -0.0000168900000000 ] - [ 0.0003045500000000, 0.0008736000000000, 0.0004883000000000 ] - [ 0.0036475500000000, 0.0054158500000000, -0.0012328600000000 ] - [ -0.0004121300000000, 0.0007030300000000, 0.0000053200000000 ] - [ -0.0005453600000000, 0.0006669800000000, 0.0001051800000000 ] - [ -0.0004916300000000, 0.0006465900000000, 0.0000989600000000 ] - [ 0.0156571500000000, 0.0306414700000000, 0.0301822900000000 ] - [ -0.0001158600000000, 0.0004551200000000, -0.0000289300000000 ] - [ 0.0000417400000000, 0.0005198400000000, 0.0000052200000000 ] - [ -0.0001451500000000, 0.0006458700000000, -0.0001808700000000 ] - [ 0.0003009400000000, -0.0007444900000000, 0.0000021100000000 ] - [ -0.0000325700000000, -0.0006335600000000, -0.0002433700000000 ] - [ 0.0002362800000000, -0.0005831900000000, 0.0000919800000000 ] - [ -0.0001060000000000, -0.0004101600000000, -0.0000909400000000 ] - [ -0.0002678700000000, 0.0003734100000000, -0.0001050700000000 ] - [ -0.0011678800000000, -0.0012515000000000, 0.0015378800000000 ] - [ -0.0000405200000000, 0.0004041500000000, -0.0001240700000000 ] - [ 0.0002621800000000, 0.0001211400000000, -0.0000293100000000 ] - [ -0.0001185200000000, -0.0004515900000000, -0.0000275600000000 ] - [ -0.0000606400000000, -0.0003682700000000, 0.0006883200000000 ] - [ -0.0002430700000000, 0.0000649000000000, -0.0003642700000000 ] - [ 0.0000741100000000, -0.0004053500000000, 0.0000925600000000 ] - [ -0.0002448400000000, -0.0000399100000000, -0.0004973400000000 ] - [ -0.0000486900000000, 0.0006911600000000, 0.0007452600000000 ] - [ -0.0001798300000000, 0.0000994000000000, -0.0001088500000000 ] - [ 0.0011812000000000, 0.0016598500000000, -0.0014454400000000 ] - [ -0.0001142200000000, 0.0001374900000000, 0.0003043700000000 ] - [ 0.0082433100000000, 0.0059367600000000, 0.0021290000000000 ] - [ -0.0001056700000000, 0.0000989000000000, -0.0002396200000000 ] - [ 0.0000199600000000, 0.0000979800000000, 0.0000086800000000 ] - [ 0.0012971700000000, -0.0028868200000000, -0.0013808700000000 ] - [ -0.0003251200000000, -0.0000134700000000, 0.0001035800000000 ] - [ -0.0000489400000000, -0.0002102900000000, 0.0003001300000000 ] - [ 0.0004097800000000, -0.0003629000000000, -0.0001771900000000 ] - [ -0.0000361200000000, -0.0020219700000000, 0.0018393200000000 ] - [ -0.0005403000000000, -0.0003338000000000, -0.0002338300000000 ] - [ 0.0002354900000000, -0.0001684400000000, -0.0003749700000000 ] - [ -0.0002694600000000, -0.0000350900000000, -0.0001611800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0315785900000000, 0.0449407000000000, 0.0381669300000000 ] - [ 0.0002040300000000, -0.0005872000000000, -0.0003956600000000 ] - [ 0.0003960200000000, -0.0005316600000000, -0.0003521000000000 ] - [ 0.0002392300000000, -0.0005510400000000, -0.0004781400000000 ] - [ 0.0009021500000000, 0.0002567900000000, 0.0016987000000000 ] - [ -0.0004353300000000, -0.0005223300000000, 0.0003899100000000 ] - [ -0.0003325900000000, -0.0005500600000000, 0.0003667000000000 ] - [ -0.0005890900000000, -0.0002360000000000, -0.0000311400000000 ] - [ 0.0001662400000000, 0.0005116500000000, 0.0004178200000000 ] - [ -0.0009581300000000, 0.0008802800000000, 0.0000203600000000 ] - [ -0.0003039100000000, 0.0005317900000000, 0.0003587400000000 ] - [ -0.0003875800000000, 0.0005756100000000, 0.0003384400000000 ] - [ 0.0005714400000000, 0.0005708700000000, -0.0003384000000000 ] - [ 0.0001386300000000, 0.0006114200000000, -0.0005143500000000 ] - [ 0.0005654900000000, 0.0005701200000000, -0.0002959300000000 ] - [ 0.0002161500000000, 0.0006113000000000, -0.0004703000000000 ] - [ -0.0000043300000000, -0.0008871900000000, -0.0001877800000000 ] - [ -0.0001984300000000, 0.0000060300000000, 0.0000891300000000 ] - [ 0.0000322700000000, 0.0000664100000000, -0.0000273400000000 ] - [ 0.0000101800000000, -0.0000117300000000, -0.0000485900000000 ] - [ -0.0001759800000000, -0.0001396300000000, 0.0004312000000000 ] - [ -0.0000369200000000, -0.0001524500000000, -0.0001140800000000 ] - [ 0.0002968400000000, -0.0002894900000000, -0.0005112500000000 ] - [ -0.0000552200000000, -0.0000723400000000, -0.0000166200000000 ] - [ -0.0004354700000000, -0.0008199800000000, 0.0000067600000000 ] - [ -0.0005630200000000, -0.0008978400000000, -0.0001029100000000 ] - [ -0.0002337400000000, -0.0009535500000000, -0.0001451800000000 ] - [ -0.0005315800000000, -0.0006344100000000, 0.0000595400000000 ] - [ 0.0003754400000000, -0.0010214700000000, 0.0000128700000000 ] - [ 0.0003510000000000, -0.0007372500000000, -0.0001017800000000 ] - [ 0.0005370000000000, -0.0007283900000000, -0.0000873300000000 ] - [ 0.0004548600000000, -0.0006566500000000, -0.0000816100000000 ] - [ -0.0004023300000000, -0.0020347000000000, -0.0026144100000000 ] - [ 0.0004231400000000, 0.0006426100000000, -0.0000479000000000 ] - [ 0.0004981600000000, 0.0006982100000000, -0.0000164300000000 ] - [ 0.0004964900000000, 0.0007150900000000, -0.0000671600000000 ] - [ -0.0019604000000000, -0.0018545200000000, -0.0014217000000000 ] - [ -0.0005474300000000, 0.0005428700000000, 0.0000550800000000 ] - [ -0.0004424900000000, 0.0007124500000000, -0.0000160100000000 ] - [ -0.0005176000000000, 0.0006993700000000, 0.0000041800000000 ] - [ 0.0000998800000000, -0.0009141800000000, -0.0003551100000000 ] - [ -0.0001355600000000, -0.0009128300000000, -0.0004608600000000 ] - [ 0.0003016300000000, -0.0006352500000000, -0.0004593800000000 ] - [ 0.0003423200000000, -0.0006350200000000, -0.0004472900000000 ] - [ 0.0000146500000000, -0.0013289400000000, 0.0008849600000000 ] - [ -0.0005059900000000, -0.0005492000000000, 0.0003398900000000 ] - [ -0.0002371800000000, -0.0006628500000000, 0.0004735200000000 ] - [ -0.0004096900000000, -0.0005717700000000, 0.0003053000000000 ] - [ -0.0002201200000000, -0.0001375100000000, 0.0007518500000000 ] - [ -0.0004608500000000, 0.0005037500000000, 0.0003328500000000 ] - [ -0.0002033100000000, 0.0005958900000000, 0.0003836600000000 ] - [ -0.0005390800000000, 0.0005794800000000, 0.0002243100000000 ] - [ 0.0002682700000000, 0.0005582300000000, -0.0003659200000000 ] - [ 0.0008191600000000, 0.0002627000000000, 0.0000905800000000 ] - [ -0.0000013800000000, 0.0002611000000000, -0.0010711100000000 ] - [ 0.0003142600000000, 0.0005583800000000, -0.0003660900000000 ] - [ -0.0000913600000000, 0.0001799500000000, 0.0000626600000000 ] - [ -0.0001267100000000, 0.0004002800000000, 0.0005024200000000 ] - [ -0.0000071300000000, 0.0000939300000000, -0.0000937300000000 ] - [ 0.0000630000000000, 0.0001442300000000, -0.0000012800000000 ] - [ -0.0000408400000000, -0.0000720100000000, 0.0000122300000000 ] - [ -0.0009642600000000, -0.0010520900000000, -0.0040448300000000 ] - [ -0.0000108800000000, -0.0000721600000000, 0.0000066200000000 ] - [ -0.0000091700000000, 0.0000013400000000, 0.0001355100000000 ] - [ -0.0003376300000000, -0.0003154100000000, 0.0006908800000000 ] - [ -0.0005306600000000, -0.0006298800000000, 0.0000728800000000 ] - [ -0.0004723200000000, -0.0005815400000000, 0.0001357800000000 ] - [ -0.0004841900000000, -0.0005263000000000, 0.0000640600000000 ] - [ 0.0004381700000000, -0.0006560100000000, -0.0000313300000000 ] - [ 0.0018641700000000, -0.0004469700000000, 0.0006251400000000 ] - [ 0.0005024300000000, -0.0005621000000000, -0.0001461700000000 ] - [ 0.0005114300000000, -0.0006219300000000, -0.0000525200000000 ] - [ 0.0002507300000000, 0.0006411900000000, -0.0001383500000000 ] - [ 0.0000395300000000, 0.0003275300000000, 0.0004425600000000 ] - [ 0.0004713700000000, 0.0006349200000000, -0.0001116100000000 ] - [ 0.0006820800000000, 0.0004260200000000, -0.0006155800000000 ] - [ -0.0045936100000000, -0.0040717200000000, 0.0013433200000000 ] - [ -0.0005747600000000, 0.0005961200000000, 0.0001231300000000 ] - [ -0.0004412500000000, 0.0006319100000000, 0.0000235100000000 ] - [ -0.0004950700000000, 0.0006522200000000, 0.0000300300000000 ] - [ -0.0162474300000000, -0.0300329700000000, -0.0311870500000000 ] - [ 0.0001171700000000, 0.0003979400000000, 0.0000294400000000 ] - [ -0.0000420800000000, 0.0003334700000000, -0.0000057300000000 ] - [ 0.0001454000000000, 0.0002069500000000, 0.0001808400000000 ] - [ -0.0002978600000000, -0.0001125200000000, -0.0000038600000000 ] - [ 0.0000328600000000, -0.0002192400000000, 0.0002443400000000 ] - [ -0.0002373200000000, -0.0002685700000000, -0.0000916500000000 ] - [ 0.0001057500000000, -0.0004432300000000, 0.0000912500000000 ] - [ 0.0002687600000000, 0.0004800900000000, 0.0001054700000000 ] - [ 0.0011735900000000, 0.0021108400000000, -0.0015380900000000 ] - [ 0.0000412400000000, 0.0004500800000000, 0.0001239500000000 ] - [ -0.0002616800000000, 0.0007325800000000, 0.0000293400000000 ] - [ 0.0001187100000000, -0.0004021000000000, 0.0000282700000000 ] - [ 0.0000492400000000, -0.0004882500000000, -0.0006943300000000 ] - [ 0.0002449100000000, -0.0009231400000000, 0.0003659000000000 ] - [ -0.0000735500000000, -0.0004509600000000, -0.0000927600000000 ] - [ 0.0002303300000000, 0.0000449700000000, 0.0004996200000000 ] - [ 0.0000532700000000, -0.0006744000000000, -0.0007606200000000 ] - [ 0.0001802800000000, -0.0000993300000000, 0.0001090000000000 ] - [ -0.0011822200000000, -0.0016566400000000, 0.0014500000000000 ] - [ 0.0001153000000000, -0.0001365400000000, -0.0003038800000000 ] - [ -0.0083280700000000, -0.0060512600000000, -0.0021232700000000 ] - [ 0.0001074900000000, -0.0000998500000000, 0.0002374500000000 ] - [ -0.0000199600000000, -0.0000972800000000, -0.0000086800000000 ] - [ -0.0012997100000000, 0.0028934400000000, 0.0013864800000000 ] - [ 0.0003249100000000, 0.0000123100000000, -0.0001030900000000 ] - [ 0.0000477900000000, 0.0002093000000000, -0.0002996300000000 ] - [ -0.0004092000000000, 0.0003618800000000, 0.0001782500000000 ] - [ 0.0000406400000000, 0.0020211500000000, -0.0018456100000000 ] - [ 0.0005366700000000, 0.0003297000000000, 0.0002317000000000 ] - [ -0.0002370400000000, 0.0001692000000000, 0.0003771700000000 ] - [ 0.0002699300000000, 0.0000352000000000, 0.0001610500000000 ]- atom: 1 displacement: [ -0.0043234577976631, 0.0000000000000000, 0.0090170789434177 ] forces: - [ 0.0022470700000000, -0.0213177100000000, -0.0372410400000000 ] - [ 0.0002302500000000, -0.0006250900000000, -0.0005071200000000 ] - [ 0.0002841600000000, -0.0005813100000000, -0.0002798700000000 ] - [ 0.0006115000000000, -0.0005352200000000, -0.0000996200000000 ] - [ 0.0015596200000000, 0.0000623300000000, 0.0014116600000000 ] - [ -0.0006379800000000, -0.0005309900000000, 0.0004161500000000 ] - [ -0.0003584700000000, -0.0005954900000000, 0.0004396300000000 ] - [ 0.0001939400000000, -0.0008432100000000, 0.0015471800000000 ] - [ -0.0015109100000000, 0.0007657800000000, 0.0003512600000000 ] - [ -0.0000897800000000, 0.0006370000000000, -0.0002581900000000 ] - [ -0.0002417700000000, 0.0006151200000000, 0.0005279700000000 ] - [ -0.0003658100000000, 0.0005974000000000, 0.0005686600000000 ] - [ 0.0002577000000000, 0.0005556200000000, -0.0004883000000000 ] - [ 0.0003922900000000, 0.0005526500000000, -0.0003814300000000 ] - [ 0.0004425700000000, 0.0005172300000000, -0.0003942900000000 ] - [ 0.0003720100000000, 0.0005463700000000, -0.0003910100000000 ] - [ 0.0004391000000000, 0.0000510300000000, -0.0007459500000000 ] - [ -0.0000885600000000, 0.0000653600000000, -0.0000452600000000 ] - [ -0.0001033300000000, 0.0000841300000000, 0.0002435900000000 ] - [ 0.0000487800000000, 0.0000777100000000, 0.0002140600000000 ] - [ -0.0001003600000000, 0.0000429800000000, 0.0000264400000000 ] - [ 0.0001070100000000, -0.0000921400000000, -0.0002027500000000 ] - [ -0.0001888300000000, 0.0000513900000000, 0.0005459600000000 ] - [ -0.0000498000000000, -0.0000642300000000, 0.0001338600000000 ] - [ -0.0006012000000000, -0.0004637900000000, 0.0002788500000000 ] - [ -0.0003187000000000, -0.0006623800000000, 0.0000377400000000 ] - [ -0.0004436400000000, -0.0006503300000000, 0.0000684600000000 ] - [ -0.0005269200000000, -0.0006179900000000, 0.0001148900000000 ] - [ 0.0005633700000000, -0.0003296800000000, -0.0001525600000000 ] - [ 0.0005634900000000, -0.0005676100000000, -0.0001683700000000 ] - [ 0.0004827800000000, -0.0006987100000000, 0.0000743700000000 ] - [ 0.0005012800000000, -0.0006547700000000, 0.0000150000000000 ] - [ 0.0017371000000000, 0.0038917600000000, 0.0023284300000000 ] - [ 0.0003976200000000, 0.0007066600000000, -0.0000718700000000 ] - [ 0.0004319000000000, 0.0006810800000000, 0.0000237200000000 ] - [ 0.0006149600000000, 0.0005641000000000, 0.0000264800000000 ] - [ -0.0016612200000000, -0.0016585400000000, -0.0015744300000000 ] - [ -0.0006128600000000, 0.0008072800000000, -0.0000566800000000 ] - [ -0.0005658400000000, 0.0005769300000000, 0.0002427800000000 ] - [ -0.0004489000000000, 0.0005087500000000, 0.0002557000000000 ] - [ 0.0002084900000000, -0.0007121900000000, -0.0005517600000000 ] - [ 0.0001637300000000, -0.0007072200000000, -0.0005725900000000 ] - [ 0.0004133900000000, -0.0005187100000000, -0.0002283300000000 ] - [ 0.0003352500000000, -0.0005256400000000, -0.0002657700000000 ] - [ -0.0005890900000000, -0.0002783400000000, 0.0003727600000000 ] - [ -0.0003805700000000, -0.0005448000000000, 0.0003281500000000 ] - [ -0.0004273200000000, -0.0005403100000000, 0.0004271700000000 ] - [ -0.0002435200000000, -0.0006175200000000, 0.0004353300000000 ] - [ -0.0006627600000000, 0.0002999600000000, 0.0001354000000000 ] - [ -0.0004007400000000, 0.0005707200000000, 0.0002916600000000 ] - [ -0.0004545500000000, 0.0006359500000000, 0.0005356300000000 ] - [ -0.0000801500000000, 0.0006346500000000, 0.0007107200000000 ] - [ 0.0002403700000000, 0.0006042000000000, -0.0003562500000000 ] - [ 0.0008367500000000, 0.0001054100000000, -0.0000826500000000 ] - [ 0.0008764000000000, 0.0007955400000000, -0.0000624200000000 ] - [ 0.0001966500000000, 0.0006239600000000, -0.0003770300000000 ] - [ 0.0001600300000000, 0.0000470800000000, -0.0003649700000000 ] - [ -0.0031502700000000, -0.0003610900000000, 0.0010845600000000 ] - [ 0.0000132400000000, 0.0000779900000000, 0.0001289000000000 ] - [ -0.0001382000000000, 0.0000943900000000, 0.0003662600000000 ] - [ -0.0001160500000000, -0.0000829800000000, 0.0000615800000000 ] - [ 0.0015826000000000, 0.0012556500000000, 0.0033480100000000 ] - [ 0.0000883600000000, -0.0001616800000000, 0.0003197800000000 ] - [ -0.0001331900000000, -0.0001116000000000, 0.0003133200000000 ] - [ -0.0001663700000000, -0.0005605900000000, 0.0011188700000000 ] - [ -0.0005140600000000, -0.0006534100000000, 0.0000796000000000 ] - [ -0.0007720100000000, -0.0003959800000000, 0.0004925300000000 ] - [ -0.0003405300000000, -0.0005694600000000, 0.0001431700000000 ] - [ 0.0004212500000000, -0.0006974700000000, -0.0000807400000000 ] - [ 0.0015634100000000, -0.0006201500000000, 0.0005422600000000 ] - [ 0.0005364000000000, -0.0007105500000000, 0.0000878900000000 ] - [ 0.0003819000000000, -0.0007267200000000, 0.0001198800000000 ] - [ 0.0005459500000000, 0.0005249500000000, -0.0001989200000000 ] - [ 0.0002016800000000, 0.0001690900000000, 0.0000678200000000 ] - [ 0.0004876400000000, 0.0006776300000000, 0.0000134400000000 ] - [ 0.0003572200000000, 0.0008207300000000, 0.0004764800000000 ] - [ -0.0014677700000000, -0.0007933700000000, -0.0002452600000000 ] - [ -0.0005507800000000, 0.0006814800000000, -0.0000702300000000 ] - [ -0.0006157400000000, 0.0006346700000000, 0.0002540400000000 ] - [ -0.0004655700000000, 0.0006358300000000, 0.0001635400000000 ] - [ 0.0095607700000000, 0.0211944900000000, 0.0290061300000000 ] - [ 0.0001621900000000, 0.0003664400000000, 0.0002339900000000 ] - [ 0.0001154100000000, 0.0004507400000000, -0.0001644500000000 ] - [ -0.0003153800000000, 0.0008316600000000, -0.0004760700000000 ] - [ 0.0002889100000000, -0.0009429100000000, -0.0004744300000000 ] - [ -0.0000835200000000, -0.0003766900000000, 0.0001000500000000 ] - [ -0.0000580100000000, -0.0002974100000000, -0.0003062300000000 ] - [ -0.0000078500000000, -0.0004844700000000, -0.0001435600000000 ] - [ 0.0000318500000000, 0.0004317200000000, 0.0003121000000000 ] - [ 0.0001705700000000, 0.0009000100000000, 0.0002699500000000 ] - [ -0.0000432500000000, 0.0003987600000000, -0.0001842800000000 ] - [ 0.0002767600000000, 0.0002097100000000, -0.0001991000000000 ] - [ 0.0000833900000000, -0.0004000500000000, 0.0000509800000000 ] - [ -0.0003519000000000, 0.0009191900000000, -0.0005882000000000 ] - [ -0.0001817400000000, -0.0003306100000000, -0.0003896100000000 ] - [ 0.0003377000000000, -0.0005608000000000, -0.0001789900000000 ] - [ -0.0011835900000000, 0.0005282300000000, 0.0001986500000000 ] - [ 0.0007904800000000, 0.0007207700000000, -0.0018788000000000 ] - [ 0.0000041100000000, 0.0000293600000000, -0.0002272600000000 ] - [ 0.0012520300000000, 0.0001968200000000, -0.0014185200000000 ] - [ 0.0007652700000000, 0.0003039400000000, 0.0005210900000000 ] - [ -0.0123121100000000, -0.0021046600000000, 0.0028209700000000 ] - [ -0.0003496700000000, -0.0000321300000000, -0.0005526600000000 ] - [ 0.0003929800000000, 0.0000951600000000, -0.0007741700000000 ] - [ -0.0005919200000000, -0.0023767100000000, -0.0005608500000000 ] - [ 0.0002651600000000, -0.0000799300000000, -0.0000935500000000 ] - [ 0.0002552900000000, -0.0001104000000000, -0.0003628500000000 ] - [ -0.0006854800000000, 0.0000538100000000, -0.0000938500000000 ] - [ -0.0002340300000000, 0.0001783000000000, 0.0004345200000000 ] - [ 0.0002320800000000, -0.0000919300000000, 0.0006360400000000 ] - [ 0.0001307400000000, -0.0001297500000000, -0.0007912900000000 ] - [ -0.0002223000000000, 0.0000397400000000, -0.0005216800000000 ]- atom: 1 displacement: [ 0.0043234577976631, 0.0000000000000000, -0.0090170789434177 ] forces: - [ -0.0009116200000000, 0.0205809800000000, 0.0363374800000000 ] - [ 0.0004512700000000, -0.0005257300000000, -0.0002629100000000 ] - [ 0.0003972700000000, -0.0005693800000000, -0.0004908000000000 ] - [ 0.0000702600000000, -0.0006155800000000, -0.0006705900000000 ] - [ -0.0022467300000000, -0.0012164400000000, -0.0006388700000000 ] - [ -0.0000416200000000, -0.0006194900000000, 0.0003534900000000 ] - [ -0.0003223100000000, -0.0005551800000000, 0.0003308000000000 ] - [ -0.0008723400000000, -0.0003075000000000, -0.0007736100000000 ] - [ 0.0008182600000000, 0.0003871900000000, 0.0004189300000000 ] - [ -0.0005919000000000, 0.0005133600000000, 0.0010279700000000 ] - [ -0.0004392600000000, 0.0005355700000000, 0.0002426200000000 ] - [ -0.0003156900000000, 0.0005534900000000, 0.0002030400000000 ] - [ 0.0004286800000000, 0.0005908900000000, -0.0002856000000000 ] - [ 0.0002887400000000, 0.0005982600000000, -0.0003892600000000 ] - [ 0.0002387500000000, 0.0006318900000000, -0.0003713000000000 ] - [ 0.0003095400000000, 0.0006045300000000, -0.0003791500000000 ] - [ -0.0004406100000000, 0.0000948100000000, 0.0007483900000000 ] - [ 0.0000880700000000, 0.0000818000000000, 0.0000459100000000 ] - [ 0.0001035500000000, 0.0000630800000000, -0.0002440000000000 ] - [ -0.0000487800000000, 0.0000697400000000, -0.0002145100000000 ] - [ 0.0001020400000000, -0.0001889600000000, -0.0000289600000000 ] - [ -0.0001083000000000, -0.0000542500000000, 0.0002024600000000 ] - [ 0.0001901800000000, -0.0001987800000000, -0.0005472600000000 ] - [ 0.0000498200000000, -0.0000832100000000, -0.0001336000000000 ] - [ -0.0003840100000000, -0.0008378400000000, -0.0001502900000000 ] - [ -0.0006662500000000, -0.0006409500000000, 0.0000880200000000 ] - [ -0.0005408100000000, -0.0006531400000000, 0.0000580500000000 ] - [ -0.0004576200000000, -0.0006850100000000, 0.0000115500000000 ] - [ 0.0004216300000000, -0.0009700200000000, 0.0000273500000000 ] - [ 0.0004209500000000, -0.0007351900000000, 0.0000420400000000 ] - [ 0.0005019200000000, -0.0006047700000000, -0.0002003000000000 ] - [ 0.0004833900000000, -0.0006485000000000, -0.0001411500000000 ] - [ -0.0007577200000000, -0.0026129500000000, -0.0024640000000000 ] - [ 0.0005871500000000, 0.0005961300000000, -0.0000540100000000 ] - [ 0.0005528200000000, 0.0006218300000000, -0.0001503900000000 ] - [ 0.0003698000000000, 0.0007386600000000, -0.0001530500000000 ] - [ 0.0006875400000000, 0.0029793100000000, 0.0017040500000000 ] - [ -0.0003721900000000, 0.0004947200000000, 0.0001834900000000 ] - [ -0.0004185700000000, 0.0007265100000000, -0.0001172000000000 ] - [ -0.0005358200000000, 0.0007944000000000, -0.0001298900000000 ] - [ 0.0004734000000000, -0.0004361400000000, -0.0002183200000000 ] - [ 0.0005151400000000, -0.0004447400000000, -0.0001976800000000 ] - [ 0.0002678800000000, -0.0006321000000000, -0.0005422100000000 ] - [ 0.0003457000000000, -0.0006252000000000, -0.0005048500000000 ] - [ -0.0000903700000000, -0.0008755200000000, 0.0003998400000000 ] - [ -0.0003004600000000, -0.0006061500000000, 0.0004426400000000 ] - [ -0.0002541500000000, -0.0006101100000000, 0.0003427700000000 ] - [ -0.0004379000000000, -0.0005330300000000, 0.0003347200000000 ] - [ -0.0000184900000000, 0.0008505600000000, 0.0006354000000000 ] - [ -0.0002806400000000, 0.0005799600000000, 0.0004789700000000 ] - [ -0.0002260300000000, 0.0005144100000000, 0.0002342600000000 ] - [ -0.0006020200000000, 0.0005157600000000, 0.0000588000000000 ] - [ 0.0004409900000000, 0.0005466200000000, -0.0004143800000000 ] - [ -0.0001513600000000, 0.0010431800000000, -0.0006881700000000 ] - [ -0.0001990300000000, 0.0003524900000000, -0.0007099100000000 ] - [ 0.0004848400000000, 0.0005265300000000, -0.0003932100000000 ] - [ -0.0001604300000000, 0.0000997800000000, 0.0003653500000000 ] - [ 0.0031771300000000, 0.0005075200000000, -0.0010909400000000 ] - [ -0.0000129800000000, 0.0000693600000000, -0.0001292500000000 ] - [ 0.0001388500000000, 0.0000537000000000, -0.0003660000000000 ] - [ 0.0001151300000000, -0.0000643000000000, -0.0000605500000000 ] - [ -0.0015650000000000, -0.0013869500000000, -0.0033351600000000 ] - [ -0.0000880300000000, 0.0000149200000000, -0.0003199600000000 ] - [ 0.0001320600000000, -0.0000352600000000, -0.0003121000000000 ] - [ -0.0008156100000000, -0.0007443100000000, -0.0009734800000000 ] - [ -0.0004705800000000, -0.0006500900000000, 0.0000464800000000 ] - [ -0.0002118300000000, -0.0009091300000000, -0.0003676700000000 ] - [ -0.0006448200000000, -0.0007342200000000, -0.0000165300000000 ] - [ 0.0005639100000000, -0.0006059700000000, -0.0000452300000000 ] - [ -0.0005823900000000, -0.0006710100000000, -0.0006794100000000 ] - [ 0.0004484500000000, -0.0005923600000000, -0.0002146700000000 ] - [ 0.0006029500000000, -0.0005763600000000, -0.0002464600000000 ] - [ 0.0004400100000000, 0.0007777600000000, 0.0000736300000000 ] - [ 0.0007819900000000, 0.0011366400000000, -0.0001915100000000 ] - [ 0.0004969500000000, 0.0006256100000000, -0.0001395400000000 ] - [ 0.0006275900000000, 0.0004827000000000, -0.0006001200000000 ] - [ 0.0004673000000000, 0.0020830400000000, 0.0003848400000000 ] - [ -0.0004340300000000, 0.0006222200000000, 0.0001961400000000 ] - [ -0.0003695500000000, 0.0006688000000000, -0.0001281500000000 ] - [ -0.0005189600000000, 0.0006675200000000, -0.0000374300000000 ] - [ -0.0100615700000000, -0.0207348700000000, -0.0290267100000000 ] - [ -0.0001623200000000, 0.0004892200000000, -0.0002354900000000 ] - [ -0.0001156300000000, 0.0004036600000000, 0.0001644600000000 ] - [ 0.0003161700000000, 0.0000239800000000, 0.0004778800000000 ] - [ -0.0002864400000000, 0.0000843600000000, 0.0004636000000000 ] - [ 0.0000839100000000, -0.0004781800000000, -0.0000981700000000 ] - [ 0.0000575000000000, -0.0005568600000000, 0.0003063600000000 ] - [ 0.0000073700000000, -0.0003704200000000, 0.0001438100000000 ] - [ -0.0000327200000000, 0.0004224500000000, -0.0003130300000000 ] - [ -0.0001599800000000, -0.0000375700000000, -0.0002766500000000 ] - [ 0.0000435800000000, 0.0004557100000000, 0.0001843900000000 ] - [ -0.0002748300000000, 0.0006445100000000, 0.0002002600000000 ] - [ -0.0000838800000000, -0.0004547000000000, -0.0000502200000000 ] - [ 0.0003350000000000, -0.0017689200000000, 0.0005816300000000 ] - [ 0.0001826900000000, -0.0005246700000000, 0.0003922300000000 ] - [ -0.0003386200000000, -0.0002937000000000, 0.0001788300000000 ] - [ 0.0011801000000000, -0.0005307000000000, -0.0002016200000000 ] - [ -0.0007839000000000, -0.0007267000000000, 0.0018792800000000 ] - [ -0.0000039800000000, -0.0000286500000000, 0.0002273800000000 ] - [ -0.0012472400000000, -0.0001982100000000, 0.0014356300000000 ] - [ -0.0007652600000000, -0.0003015500000000, -0.0005200100000000 ] - [ 0.0121243800000000, 0.0020911000000000, -0.0027096100000000 ] - [ 0.0003490500000000, 0.0000312600000000, 0.0005529500000000 ] - [ -0.0003909700000000, -0.0000958900000000, 0.0007742000000000 ] - [ 0.0005875600000000, 0.0023842400000000, 0.0005596500000000 ] - [ -0.0002651000000000, 0.0000800700000000, 0.0000923500000000 ] - [ -0.0002567900000000, 0.0001097400000000, 0.0003655500000000 ] - [ 0.0006858600000000, -0.0000551800000000, 0.0000975600000000 ] - [ 0.0002375500000000, -0.0001872300000000, -0.0004301500000000 ] - [ -0.0002294000000000, 0.0000920100000000, -0.0006372000000000 ] - [ -0.0001305000000000, 0.0001306500000000, 0.0007927600000000 ] - [ 0.0002232900000000, -0.0000394100000000, 0.0005222100000000 ]- atom: 17 displacement: [ 0.0099999322166437, 0.0000000000000000, 0.0000368193228128 ] forces: - [ -0.0003510700000000, -0.0005717600000000, -0.0002314900000000 ] - [ 0.0007209900000000, -0.0003769000000000, -0.0003003800000000 ] - [ 0.0003393100000000, -0.0006069300000000, -0.0004994800000000 ] - [ 0.0003745600000000, -0.0005850700000000, -0.0003137500000000 ] - [ -0.0010314400000000, -0.0005805800000000, 0.0005381400000000 ] - [ 0.0000394700000000, -0.0007740600000000, 0.0004688200000000 ] - [ -0.0003434800000000, -0.0005427100000000, 0.0002700500000000 ] - [ -0.0003082500000000, -0.0005650300000000, 0.0004555100000000 ] - [ -0.0002214900000000, 0.0007499300000000, 0.0003295600000000 ] - [ -0.0001421300000000, 0.0006122700000000, 0.0005987800000000 ] - [ -0.0005257500000000, 0.0002810500000000, 0.0000890900000000 ] - [ -0.0001806800000000, 0.0006302200000000, 0.0004068200000000 ] - [ 0.0001581200000000, 0.0008697300000000, -0.0006811700000000 ] - [ 0.0005014900000000, 0.0005197500000000, -0.0003623600000000 ] - [ 0.0004593900000000, 0.0004005300000000, -0.0004396400000000 ] - [ 0.0005412200000000, 0.0005378900000000, -0.0001701900000000 ] - [ -0.0363040600000000, -0.0000211900000000, 0.0382770200000000 ] - [ 0.0003187100000000, 0.0000738000000000, -0.0000322400000000 ] - [ 0.0001474900000000, 0.0000740500000000, -0.0004615000000000 ] - [ -0.0000208100000000, 0.0000739800000000, 0.0001145600000000 ] - [ -0.0002427200000000, -0.0003082000000000, -0.0009453000000000 ] - [ 0.0001249000000000, -0.0000325600000000, 0.0000898800000000 ] - [ -0.0002465900000000, 0.0001615000000000, -0.0009459400000000 ] - [ 0.0001259300000000, -0.0001153200000000, 0.0000889500000000 ] - [ -0.0003591200000000, -0.0006650700000000, -0.0004444700000000 ] - [ -0.0004586500000000, -0.0006259500000000, 0.0001272600000000 ] - [ -0.0002566400000000, -0.0018811800000000, -0.0018774000000000 ] - [ -0.0003431400000000, -0.0006804800000000, 0.0001361000000000 ] - [ 0.0007379900000000, 0.0005866400000000, -0.0020204200000000 ] - [ 0.0006418800000000, -0.0006212800000000, 0.0000094500000000 ] - [ 0.0006256100000000, -0.0006371900000000, -0.0005734000000000 ] - [ 0.0005274700000000, -0.0006754500000000, -0.0000002100000000 ] - [ 0.0004288700000000, 0.0034175000000000, -0.0001074900000000 ] - [ 0.0006697400000000, 0.0005970000000000, -0.0000325800000000 ] - [ 0.0005988200000000, 0.0005565100000000, -0.0003540100000000 ] - [ 0.0004911900000000, 0.0006704800000000, -0.0000179400000000 ] - [ -0.0005579900000000, -0.0021126200000000, 0.0000220600000000 ] - [ -0.0003165900000000, 0.0007037300000000, 0.0000947800000000 ] - [ -0.0003869000000000, 0.0007454800000000, -0.0002272700000000 ] - [ -0.0004939900000000, 0.0006312800000000, 0.0001092700000000 ] - [ 0.0045027300000000, -0.0004655000000000, -0.0018584600000000 ] - [ 0.0009440800000000, -0.0004836000000000, 0.0000823300000000 ] - [ 0.0002297900000000, -0.0006378400000000, -0.0005898300000000 ] - [ 0.0003402300000000, -0.0005674900000000, -0.0003703500000000 ] - [ 0.0038941000000000, -0.0006800600000000, -0.0011239500000000 ] - [ 0.0002659700000000, -0.0006665800000000, 0.0008502900000000 ] - [ -0.0004522200000000, -0.0005123000000000, 0.0001789900000000 ] - [ -0.0003428400000000, -0.0005823300000000, 0.0003992600000000 ] - [ -0.0006601900000000, 0.0015539300000000, 0.0019878400000000 ] - [ 0.0000308200000000, 0.0006157800000000, 0.0004358700000000 ] - [ -0.0002743600000000, 0.0005834900000000, 0.0002713800000000 ] - [ -0.0002531000000000, 0.0005861400000000, 0.0005266400000000 ] - [ 0.0004093100000000, 0.0005661700000000, -0.0004982100000000 ] - [ 0.0004278000000000, 0.0005634700000000, -0.0002445500000000 ] - [ 0.0000315100000000, -0.0004112600000000, 0.0012285900000000 ] - [ 0.0007159800000000, 0.0005341600000000, -0.0003336200000000 ] - [ 0.0000882700000000, 0.0001263400000000, 0.0000905500000000 ] - [ 0.0000879300000000, 0.0000216200000000, 0.0000908900000000 ] - [ -0.0000108400000000, 0.0000170200000000, -0.0001072200000000 ] - [ -0.0000103300000000, 0.0001308200000000, -0.0001084300000000 ] - [ 0.0002416000000000, -0.0000317700000000, -0.0002948100000000 ] - [ -0.0002580600000000, -0.0000852900000000, 0.0004614600000000 ] - [ -0.0002573500000000, -0.0000632600000000, 0.0004609100000000 ] - [ 0.0002419500000000, -0.0001157100000000, -0.0002957400000000 ] - [ -0.0005610100000000, -0.0004971800000000, 0.0002433400000000 ] - [ -0.0003754300000000, -0.0006744500000000, -0.0000914300000000 ] - [ -0.0003032800000000, -0.0006411900000000, -0.0000256100000000 ] - [ -0.0005504000000000, -0.0006749500000000, 0.0001470100000000 ] - [ 0.0006816700000000, -0.0006589600000000, -0.0001526000000000 ] - [ 0.0004339900000000, -0.0006285700000000, 0.0000195400000000 ] - [ 0.0004247800000000, -0.0008065900000000, 0.0001179700000000 ] - [ 0.0006106400000000, -0.0006267000000000, -0.0002197600000000 ] - [ 0.0016536100000000, 0.0025672100000000, 0.0008237200000000 ] - [ 0.0011409000000000, -0.0001307100000000, -0.0000263000000000 ] - [ 0.0005324100000000, 0.0005695300000000, -0.0001690200000000 ] - [ 0.0004241400000000, 0.0007141100000000, -0.0000731300000000 ] - [ 0.0006789300000000, -0.0012915400000000, 0.0009630800000000 ] - [ 0.0001499800000000, 0.0014238500000000, 0.0001002100000000 ] - [ -0.0004528600000000, 0.0007324400000000, -0.0000423200000000 ] - [ -0.0005617800000000, 0.0005873700000000, 0.0000546700000000 ] - [ 0.0028037600000000, 0.0004252700000000, -0.0013008000000000 ] - [ -0.0003508700000000, 0.0004277400000000, -0.0003428700000000 ] - [ -0.0001204500000000, 0.0004271500000000, 0.0002573000000000 ] - [ -0.0000230200000000, 0.0004271100000000, -0.0001030900000000 ] - [ -0.0004202700000000, -0.0012439300000000, 0.0005069300000000 ] - [ -0.0001722100000000, -0.0004711000000000, -0.0002293200000000 ] - [ -0.0004115200000000, 0.0003884900000000, 0.0005056300000000 ] - [ -0.0001734600000000, -0.0003831500000000, -0.0002289300000000 ] - [ 0.0001125400000000, -0.0007298700000000, -0.0018095000000000 ] - [ 0.0001272200000000, 0.0015984400000000, -0.0018294200000000 ] - [ 0.0000376800000000, 0.0005499600000000, 0.0001758600000000 ] - [ 0.0000372400000000, 0.0003044800000000, 0.0001763300000000 ] - [ -0.0002526900000000, -0.0004567100000000, 0.0001971200000000 ] - [ -0.0002471200000000, -0.0005538100000000, -0.0002205200000000 ] - [ -0.0002538600000000, -0.0002902700000000, -0.0002328200000000 ] - [ -0.0002539600000000, -0.0003990200000000, 0.0001996100000000 ] - [ 0.0003035400000000, -0.0007658300000000, -0.0009874100000000 ] - [ -0.0005379500000000, 0.0004665100000000, 0.0003717900000000 ] - [ -0.0002902700000000, 0.0000831400000000, 0.0004833300000000 ] - [ 0.0006234300000000, -0.0003000800000000, -0.0000648000000000 ] - [ -0.0005420000000000, -0.0004647700000000, 0.0003713400000000 ] - [ 0.0003097400000000, 0.0007625300000000, -0.0009870000000000 ] - [ 0.0006235400000000, 0.0003009500000000, -0.0000671300000000 ] - [ -0.0002913700000000, -0.0000836700000000, 0.0004856900000000 ] - [ 0.0114096700000000, 0.0082075000000000, -0.0155675100000000 ] - [ -0.0011448200000000, 0.0002691500000000, -0.0002498900000000 ] - [ -0.0002857600000000, 0.0001412800000000, 0.0011703300000000 ] - [ -0.0000338200000000, -0.0000125000000000, -0.0001978900000000 ] - [ 0.0115350900000000, -0.0081005300000000, -0.0153021800000000 ] - [ -0.0011396800000000, -0.0002682800000000, -0.0002498600000000 ] - [ -0.0002821600000000, -0.0001416000000000, 0.0011704000000000 ] - [ -0.0000369300000000, 0.0000120200000000, -0.0001974000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010061000000000, 0.0003850000000000, -0.0000895000000000 ] - [ 0.0003509800000000, -0.0005077100000000, -0.0003892700000000 ] - [ 0.0003093200000000, -0.0005683100000000, -0.0003886200000000 ] - [ 0.0003557600000000, -0.0004905800000000, -0.0003736900000000 ] - [ -0.0010061000000000, 0.0003850000000000, 0.0000895000000000 ] - [ -0.0003509800000000, -0.0005077100000000, 0.0003892700000000 ] - [ -0.0003093200000000, -0.0005683100000000, 0.0003886200000000 ] - [ -0.0003557600000000, -0.0004905800000000, 0.0003736900000000 ] - [ -0.0002893300000000, 0.0006435400000000, 0.0005371900000000 ] - [ -0.0003745000000000, 0.0006548600000000, 0.0003483000000000 ] - [ -0.0002785500000000, 0.0007908900000000, 0.0005537600000000 ] - [ -0.0003693600000000, 0.0005744000000000, 0.0003820800000000 ] - [ 0.0002785500000000, 0.0007908900000000, -0.0005537600000000 ] - [ 0.0003693600000000, 0.0005744000000000, -0.0003820800000000 ] - [ 0.0002893300000000, 0.0006435400000000, -0.0005371900000000 ] - [ 0.0003745000000000, 0.0006548600000000, -0.0003483000000000 ] - [ 0.0000000000000000, -0.0425698200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000274100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000264600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000530900000000, 0.0000000000000000 ] - [ -0.0002366600000000, -0.0006765300000000, 0.0004353800000000 ] - [ 0.0000414100000000, -0.0000793900000000, -0.0000443800000000 ] - [ 0.0002366600000000, -0.0006765300000000, -0.0004353800000000 ] - [ -0.0000414100000000, -0.0000793900000000, 0.0000443800000000 ] - [ -0.0002692400000000, -0.0006926400000000, -0.0002480200000000 ] - [ -0.0004399500000000, -0.0006738700000000, 0.0000545800000000 ] - [ -0.0015537100000000, 0.0001101600000000, 0.0028882400000000 ] - [ -0.0004998300000000, -0.0006631600000000, 0.0000786400000000 ] - [ 0.0015537100000000, 0.0001101600000000, -0.0028882400000000 ] - [ 0.0004998300000000, -0.0006631600000000, -0.0000786400000000 ] - [ 0.0002692400000000, -0.0006926400000000, 0.0002480200000000 ] - [ 0.0004399500000000, -0.0006738700000000, -0.0000545800000000 ] - [ 0.0010454800000000, 0.0032200700000000, -0.0011171900000000 ] - [ 0.0004823300000000, 0.0006548600000000, -0.0000624700000000 ] - [ 0.0004897900000000, 0.0006327700000000, -0.0000158100000000 ] - [ 0.0005194500000000, 0.0006680900000000, -0.0000483400000000 ] - [ -0.0010454800000000, 0.0032200700000000, 0.0011171900000000 ] - [ -0.0004823300000000, 0.0006548600000000, 0.0000624700000000 ] - [ -0.0004897900000000, 0.0006327700000000, 0.0000158100000000 ] - [ -0.0005194500000000, 0.0006680900000000, 0.0000483400000000 ] - [ 0.0004381700000000, -0.0008992700000000, -0.0008252600000000 ] - [ 0.0002695900000000, -0.0006816500000000, -0.0004489800000000 ] - [ 0.0003211900000000, -0.0006464600000000, -0.0003720100000000 ] - [ 0.0003016500000000, -0.0005958700000000, -0.0003992800000000 ] - [ -0.0004381700000000, -0.0008992700000000, 0.0008252600000000 ] - [ -0.0002695900000000, -0.0006816500000000, 0.0004489800000000 ] - [ -0.0003211900000000, -0.0006464600000000, 0.0003720100000000 ] - [ -0.0003016500000000, -0.0005958700000000, 0.0003992800000000 ] - [ 0.0006627900000000, 0.0015430700000000, 0.0023266000000000 ] - [ -0.0003255100000000, 0.0005738500000000, 0.0003820100000000 ] - [ -0.0003425000000000, 0.0005002500000000, 0.0003419300000000 ] - [ -0.0005202600000000, 0.0005736200000000, 0.0002015500000000 ] - [ 0.0003425000000000, 0.0005002500000000, -0.0003419300000000 ] - [ 0.0005202600000000, 0.0005736200000000, -0.0002015500000000 ] - [ -0.0006627900000000, 0.0015430700000000, -0.0023266000000000 ] - [ 0.0003255100000000, 0.0005738500000000, -0.0003820100000000 ] - [ -0.0000529400000000, 0.0002964600000000, -0.0000209500000000 ] - [ 0.0000529400000000, 0.0002964600000000, 0.0000209500000000 ] - [ 0.0000568800000000, 0.0001143000000000, -0.0000360100000000 ] - [ -0.0000568800000000, 0.0001143000000000, 0.0000360100000000 ] - [ 0.0000421700000000, -0.0000144700000000, -0.0000297900000000 ] - [ -0.0000107200000000, 0.0002970700000000, -0.0000744900000000 ] - [ 0.0000107200000000, 0.0002970700000000, 0.0000744900000000 ] - [ -0.0000421700000000, -0.0000144700000000, 0.0000297900000000 ] - [ -0.0005006900000000, -0.0003628900000000, 0.0002964800000000 ] - [ -0.0004754200000000, -0.0006210500000000, 0.0000601900000000 ] - [ -0.0004711800000000, -0.0006253400000000, 0.0000370200000000 ] - [ -0.0006118500000000, -0.0004854900000000, 0.0000152100000000 ] - [ 0.0004711800000000, -0.0006253400000000, -0.0000370200000000 ] - [ 0.0006118500000000, -0.0004854900000000, -0.0000152100000000 ] - [ 0.0005006900000000, -0.0003628900000000, -0.0002964800000000 ] - [ 0.0004754200000000, -0.0006210500000000, -0.0000601900000000 ] - [ 0.0015106000000000, 0.0018812300000000, 0.0004472700000000 ] - [ 0.0002456800000000, 0.0008163900000000, 0.0000187700000000 ] - [ 0.0005090200000000, 0.0006566900000000, -0.0000529800000000 ] - [ 0.0004406600000000, 0.0006717800000000, -0.0000384400000000 ] - [ -0.0015106000000000, 0.0018812300000000, -0.0004472700000000 ] - [ -0.0002456800000000, 0.0008163900000000, -0.0000187700000000 ] - [ -0.0005090200000000, 0.0006566900000000, 0.0000529800000000 ] - [ -0.0004406600000000, 0.0006717800000000, 0.0000384400000000 ] - [ 0.0000000000000000, 0.0010079200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004023400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004200800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004095200000000, 0.0000000000000000 ] - [ -0.0005033000000000, -0.0013110600000000, -0.0003192300000000 ] - [ -0.0000400800000000, -0.0003714300000000, 0.0000230000000000 ] - [ 0.0005033000000000, -0.0013110600000000, 0.0003192300000000 ] - [ 0.0000400800000000, -0.0003714300000000, -0.0000230000000000 ] - [ 0.0000945100000000, 0.0007811900000000, 0.0001442600000000 ] - [ -0.0000945100000000, 0.0007811900000000, -0.0001442600000000 ] - [ -0.0000803000000000, 0.0004265600000000, -0.0000699600000000 ] - [ 0.0000803000000000, 0.0004265600000000, 0.0000699600000000 ] - [ 0.0000514000000000, -0.0003790800000000, -0.0000431800000000 ] - [ -0.0004681000000000, -0.0008433600000000, -0.0008112900000000 ] - [ 0.0004681000000000, -0.0008433600000000, 0.0008112900000000 ] - [ -0.0000514000000000, -0.0003790800000000, 0.0000431800000000 ] - [ 0.0009056300000000, -0.0012718700000000, 0.0000693900000000 ] - [ -0.0001113100000000, -0.0004092400000000, 0.0001170400000000 ] - [ -0.0000881800000000, -0.0000410300000000, 0.0000358900000000 ] - [ 0.0002427900000000, -0.0004124600000000, -0.0000472100000000 ] - [ 0.0001113100000000, -0.0004092400000000, -0.0001170400000000 ] - [ -0.0009056300000000, -0.0012718700000000, -0.0000693900000000 ] - [ -0.0002427900000000, -0.0004124600000000, 0.0000472100000000 ] - [ 0.0000881800000000, -0.0000410300000000, -0.0000358900000000 ] - [ 0.0094714600000000, 0.0163762600000000, -0.0196609500000000 ] - [ 0.0000569400000000, 0.0000644500000000, -0.0000838500000000 ] - [ 0.0000676200000000, 0.0004639600000000, -0.0001475800000000 ] - [ -0.0002671500000000, 0.0000903900000000, -0.0000109000000000 ] - [ -0.0094714600000000, 0.0163762600000000, 0.0196609500000000 ] - [ -0.0000569400000000, 0.0000644500000000, 0.0000838500000000 ] - [ -0.0000676200000000, 0.0004639600000000, 0.0001475800000000 ] - [ 0.0002671500000000, 0.0000903900000000, 0.0000109000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003209700000000, -0.0015251700000000, -0.0006773100000000 ] - [ 0.0003291000000000, -0.0006435500000000, -0.0003814900000000 ] - [ 0.0003714300000000, -0.0005826900000000, -0.0003821600000000 ] - [ 0.0003247200000000, -0.0006612400000000, -0.0003974000000000 ] - [ 0.0003209700000000, -0.0015251700000000, 0.0006773100000000 ] - [ -0.0003291000000000, -0.0006435500000000, 0.0003814900000000 ] - [ -0.0003714300000000, -0.0005826900000000, 0.0003821600000000 ] - [ -0.0003247200000000, -0.0006612400000000, 0.0003974000000000 ] - [ -0.0003886900000000, 0.0005100700000000, 0.0002323000000000 ] - [ -0.0003051200000000, 0.0004962100000000, 0.0004235700000000 ] - [ -0.0004025400000000, 0.0003595600000000, 0.0002168700000000 ] - [ -0.0003113800000000, 0.0005768500000000, 0.0003888300000000 ] - [ 0.0004025400000000, 0.0003595600000000, -0.0002168700000000 ] - [ 0.0003113800000000, 0.0005768500000000, -0.0003888300000000 ] - [ 0.0003886900000000, 0.0005100700000000, -0.0002323000000000 ] - [ 0.0003051200000000, 0.0004962100000000, -0.0004235700000000 ] - [ 0.0000000000000000, 0.0429324400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001199000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001736100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000942600000000, 0.0000000000000000 ] - [ 0.0002362900000000, 0.0005288200000000, -0.0004338600000000 ] - [ -0.0000416600000000, -0.0000677500000000, 0.0000443300000000 ] - [ -0.0002362900000000, 0.0005288200000000, 0.0004338600000000 ] - [ 0.0000416600000000, -0.0000677500000000, -0.0000443300000000 ] - [ -0.0007158000000000, -0.0006110200000000, 0.0003735900000000 ] - [ -0.0005445700000000, -0.0006296700000000, 0.0000713700000000 ] - [ 0.0005680500000000, -0.0014067500000000, -0.0027692700000000 ] - [ -0.0004844300000000, -0.0006404000000000, 0.0000472400000000 ] - [ -0.0005680500000000, -0.0014067500000000, 0.0027692700000000 ] - [ 0.0004844300000000, -0.0006404000000000, -0.0000472400000000 ] - [ 0.0007158000000000, -0.0006110200000000, -0.0003735900000000 ] - [ 0.0005445700000000, -0.0006296700000000, -0.0000713700000000 ] - [ -0.0000398600000000, -0.0018734900000000, 0.0009731600000000 ] - [ 0.0005022300000000, 0.0006484400000000, -0.0000634700000000 ] - [ 0.0004943600000000, 0.0006716700000000, -0.0001097500000000 ] - [ 0.0004646200000000, 0.0006355900000000, -0.0000775700000000 ] - [ 0.0000398600000000, -0.0018734900000000, -0.0009731600000000 ] - [ -0.0005022300000000, 0.0006484400000000, 0.0000634700000000 ] - [ -0.0004943600000000, 0.0006716700000000, 0.0001097500000000 ] - [ -0.0004646200000000, 0.0006355900000000, 0.0000775700000000 ] - [ 0.0002601800000000, -0.0002458200000000, 0.0000527100000000 ] - [ 0.0004105200000000, -0.0004688400000000, -0.0003229700000000 ] - [ 0.0003592700000000, -0.0005047800000000, -0.0003988100000000 ] - [ 0.0003791900000000, -0.0005551500000000, -0.0003716100000000 ] - [ -0.0002601800000000, -0.0002458200000000, -0.0000527100000000 ] - [ -0.0004105200000000, -0.0004688400000000, 0.0003229700000000 ] - [ -0.0003592700000000, -0.0005047800000000, 0.0003988100000000 ] - [ -0.0003791900000000, -0.0005551500000000, 0.0003716100000000 ] - [ -0.0013489600000000, -0.0004091400000000, -0.0015686100000000 ] - [ -0.0003547700000000, 0.0005770100000000, 0.0003886900000000 ] - [ -0.0003373600000000, 0.0006510000000000, 0.0004290700000000 ] - [ -0.0001590000000000, 0.0005773200000000, 0.0005706500000000 ] - [ 0.0003373600000000, 0.0006510000000000, -0.0004290700000000 ] - [ 0.0001590000000000, 0.0005773200000000, -0.0005706500000000 ] - [ 0.0013489600000000, -0.0004091400000000, 0.0015686100000000 ] - [ 0.0003547700000000, 0.0005770100000000, -0.0003886900000000 ] - [ 0.0000515700000000, -0.0001497000000000, 0.0000222500000000 ] - [ -0.0000515700000000, -0.0001497000000000, -0.0000222500000000 ] - [ -0.0000571900000000, 0.0000328100000000, 0.0000362600000000 ] - [ 0.0000571900000000, 0.0000328100000000, -0.0000362600000000 ] - [ -0.0000418500000000, -0.0001325100000000, 0.0000294400000000 ] - [ 0.0000106800000000, -0.0004439900000000, 0.0000769900000000 ] - [ -0.0000106800000000, -0.0004439900000000, -0.0000769900000000 ] - [ 0.0000418500000000, -0.0001325100000000, -0.0000294400000000 ] - [ -0.0004835800000000, -0.0009426200000000, -0.0001721100000000 ] - [ -0.0005090400000000, -0.0006830100000000, 0.0000655600000000 ] - [ -0.0005128500000000, -0.0006785400000000, 0.0000884200000000 ] - [ -0.0003711300000000, -0.0008207700000000, 0.0001111400000000 ] - [ 0.0005128500000000, -0.0006785400000000, -0.0000884200000000 ] - [ 0.0003711300000000, -0.0008207700000000, -0.0001111400000000 ] - [ 0.0004835800000000, -0.0009426200000000, 0.0001721100000000 ] - [ 0.0005090400000000, -0.0006830100000000, -0.0000655600000000 ] - [ -0.0005339600000000, -0.0005798000000000, -0.0005777100000000 ] - [ 0.0007394100000000, 0.0004893800000000, -0.0001460800000000 ] - [ 0.0004752600000000, 0.0006472100000000, -0.0000728000000000 ] - [ 0.0005437900000000, 0.0006320500000000, -0.0000874600000000 ] - [ 0.0005339600000000, -0.0005798000000000, 0.0005777100000000 ] - [ -0.0007394100000000, 0.0004893800000000, 0.0001460800000000 ] - [ -0.0004752600000000, 0.0006472100000000, 0.0000728000000000 ] - [ -0.0005437900000000, 0.0006320500000000, 0.0000874600000000 ] - [ 0.0000000000000000, -0.0001213000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004532900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004344000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004452600000000, 0.0000000000000000 ] - [ 0.0004990400000000, 0.0004529100000000, 0.0003297600000000 ] - [ 0.0000398300000000, -0.0004843400000000, -0.0000233300000000 ] - [ -0.0004990400000000, 0.0004529100000000, -0.0003297600000000 ] - [ -0.0000398300000000, -0.0004843400000000, 0.0000233300000000 ] - [ -0.0000946200000000, 0.0000677700000000, -0.0001536500000000 ] - [ 0.0000946200000000, 0.0000677700000000, 0.0001536500000000 ] - [ 0.0000805700000000, 0.0004282900000000, 0.0000703000000000 ] - [ -0.0000805700000000, 0.0004282900000000, -0.0000703000000000 ] - [ -0.0000509200000000, -0.0004750300000000, 0.0000440000000000 ] - [ 0.0004724600000000, -0.0000036500000000, 0.0008203600000000 ] - [ -0.0004724600000000, -0.0000036500000000, -0.0008203600000000 ] - [ 0.0000509200000000, -0.0004750300000000, -0.0000440000000000 ] - [ -0.0009088500000000, 0.0012710300000000, -0.0000684500000000 ] - [ 0.0001105900000000, 0.0004063000000000, -0.0001149600000000 ] - [ 0.0000884200000000, 0.0000408200000000, -0.0000357500000000 ] - [ -0.0002430000000000, 0.0004142000000000, 0.0000476400000000 ] - [ -0.0001105900000000, 0.0004063000000000, 0.0001149600000000 ] - [ 0.0009088500000000, 0.0012710300000000, 0.0000684500000000 ] - [ 0.0002430000000000, 0.0004142000000000, -0.0000476400000000 ] - [ -0.0000884200000000, 0.0000408200000000, 0.0000357500000000 ] - [ -0.0093081600000000, -0.0165432600000000, 0.0193358200000000 ] - [ -0.0000577500000000, -0.0000640300000000, 0.0000840100000000 ] - [ -0.0000670900000000, -0.0004633300000000, 0.0001476100000000 ] - [ 0.0002688900000000, -0.0000911900000000, 0.0000111600000000 ] - [ 0.0093081600000000, -0.0165432600000000, -0.0193358200000000 ] - [ 0.0000577500000000, -0.0000640300000000, -0.0000840100000000 ] - [ 0.0000670900000000, -0.0004633300000000, -0.0001476100000000 ] - [ -0.0002688900000000, -0.0000911900000000, -0.0000111600000000 ]- atom: 17 displacement: [ -0.0043234577976631, 0.0000000000000000, 0.0090170789434177 ] forces: - [ 0.0010610100000000, -0.0004109200000000, -0.0009972600000000 ] - [ 0.0000110800000000, -0.0007394800000000, -0.0005466800000000 ] - [ 0.0001843400000000, -0.0005347000000000, -0.0001669400000000 ] - [ 0.0006586300000000, -0.0005248400000000, -0.0000416300000000 ] - [ 0.0003742900000000, -0.0007457800000000, -0.0002308900000000 ] - [ -0.0006817600000000, -0.0004064200000000, 0.0002184300000000 ] - [ -0.0005085300000000, -0.0006118800000000, 0.0005980700000000 ] - [ -0.0000335000000000, -0.0006216100000000, 0.0007230600000000 ] - [ -0.0009912700000000, 0.0001077200000000, 0.0001481200000000 ] - [ -0.0003150000000000, 0.0006600100000000, 0.0001430000000000 ] - [ -0.0002546300000000, 0.0011578000000000, 0.0010612100000000 ] - [ -0.0003831300000000, 0.0005641800000000, 0.0005223300000000 ] - [ 0.0004367900000000, -0.0000167300000000, 0.0003010000000000 ] - [ 0.0003085500000000, 0.0005819000000000, -0.0002430700000000 ] - [ -0.0002980600000000, 0.0010379600000000, -0.0006140300000000 ] - [ 0.0003787200000000, 0.0004855800000000, -0.0006209900000000 ] - [ 0.0506174700000000, -0.0011886900000000, -0.1066309700000000 ] - [ -0.0001663600000000, 0.0000678500000000, -0.0001435200000000 ] - [ -0.0004836300000000, 0.0000688600000000, 0.0010329400000000 ] - [ 0.0001108100000000, 0.0000681800000000, 0.0003920700000000 ] - [ -0.0007491300000000, 0.0004293500000000, 0.0016661700000000 ] - [ 0.0000265400000000, -0.0001260300000000, -0.0001162300000000 ] - [ -0.0007570900000000, -0.0005587800000000, 0.0016816100000000 ] - [ 0.0000271100000000, -0.0000101600000000, -0.0001164200000000 ] - [ -0.0010811100000000, -0.0005435900000000, 0.0010404000000000 ] - [ -0.0003982700000000, -0.0006881400000000, 0.0000741500000000 ] - [ -0.0027909400000000, 0.0030863800000000, 0.0067358100000000 ] - [ -0.0005805900000000, -0.0006432400000000, -0.0000202700000000 ] - [ -0.0018135900000000, -0.0044325200000000, 0.0066758600000000 ] - [ 0.0004075500000000, -0.0006521000000000, -0.0001511800000000 ] - [ -0.0000891300000000, -0.0007517400000000, 0.0009050900000000 ] - [ 0.0005903400000000, -0.0006069900000000, -0.0000566100000000 ] - [ 0.0006180800000000, -0.0031355000000000, -0.0009036700000000 ] - [ 0.0003611900000000, 0.0006533500000000, -0.0001760900000000 ] - [ 0.0001353700000000, 0.0009158500000000, 0.0005911800000000 ] - [ 0.0006412300000000, 0.0007146200000000, 0.0001297700000000 ] - [ -0.0003674300000000, 0.0044226900000000, -0.0007919900000000 ] - [ -0.0006272100000000, 0.0006418100000000, -0.0000452500000000 ] - [ -0.0008538700000000, 0.0003785300000000, 0.0007238800000000 ] - [ -0.0003468100000000, 0.0005806400000000, 0.0002605800000000 ] - [ -0.0043647000000000, -0.0010662300000000, -0.0000269800000000 ] - [ -0.0001623800000000, -0.0006702100000000, -0.0010675700000000 ] - [ 0.0003697400000000, -0.0005443100000000, 0.0000604800000000 ] - [ 0.0005097400000000, -0.0004914600000000, -0.0001813200000000 ] - [ -0.0050158800000000, -0.0000799600000000, 0.0007379000000000 ] - [ -0.0008541100000000, -0.0004762900000000, -0.0003040700000000 ] - [ -0.0003234600000000, -0.0006002500000000, 0.0008265500000000 ] - [ -0.0001830600000000, -0.0006544200000000, 0.0005833000000000 ] - [ 0.0028826700000000, 0.0038073800000000, 0.0045067500000000 ] - [ -0.0007669700000000, 0.0005443000000000, 0.0002973000000000 ] - [ -0.0006815300000000, 0.0004472600000000, 0.0005988100000000 ] - [ 0.0004667400000000, 0.0005636700000000, 0.0010501000000000 ] - [ 0.0000122200000000, 0.0006993300000000, -0.0001672900000000 ] - [ 0.0011572600000000, 0.0005822900000000, 0.0002836400000000 ] - [ 0.0035616900000000, -0.0026638700000000, 0.0037570900000000 ] - [ -0.0000737100000000, 0.0006017400000000, -0.0004675800000000 ] - [ 0.0000468000000000, 0.0000646300000000, -0.0006226500000000 ] - [ 0.0000451500000000, 0.0000709000000000, -0.0006206600000000 ] - [ -0.0000951600000000, 0.0001248600000000, 0.0005654700000000 ] - [ -0.0000942900000000, 0.0000104100000000, 0.0005657600000000 ] - [ -0.0003723300000000, -0.0001130500000000, 0.0003777100000000 ] - [ 0.0005288500000000, -0.0001325100000000, -0.0002378400000000 ] - [ 0.0005274600000000, -0.0000050700000000, -0.0002336000000000 ] - [ -0.0003719800000000, -0.0000232600000000, 0.0003779400000000 ] - [ -0.0003391900000000, -0.0002776300000000, 0.0004247100000000 ] - [ -0.0006910000000000, -0.0005427600000000, 0.0003094900000000 ] - [ -0.0007190400000000, -0.0006631500000000, 0.0000716700000000 ] - [ -0.0000664000000000, -0.0012688200000000, -0.0001055600000000 ] - [ 0.0002689400000000, -0.0006317300000000, -0.0000598000000000 ] - [ 0.0009211500000000, -0.0000272300000000, -0.0002369400000000 ] - [ 0.0006485300000000, -0.0010201800000000, 0.0002961600000000 ] - [ 0.0002974000000000, -0.0007525400000000, 0.0001786200000000 ] - [ 0.0004656400000000, -0.0003242600000000, -0.0009585400000000 ] - [ 0.0000062100000000, 0.0013859800000000, -0.0003569100000000 ] - [ 0.0004212000000000, 0.0008054700000000, 0.0002424600000000 ] - [ 0.0005492700000000, 0.0006536500000000, 0.0001618700000000 ] - [ -0.0005347500000000, 0.0016260800000000, -0.0008289700000000 ] - [ -0.0009809400000000, -0.0000926000000000, -0.0002274400000000 ] - [ -0.0005669200000000, 0.0004893800000000, 0.0003739700000000 ] - [ -0.0004398600000000, 0.0006408600000000, 0.0002928400000000 ] - [ -0.0032440600000000, 0.0004231900000000, 0.0032393000000000 ] - [ 0.0002652800000000, 0.0004260800000000, 0.0004330000000000 ] - [ 0.0004406400000000, 0.0004277200000000, -0.0005113500000000 ] - [ -0.0002512500000000, 0.0004259800000000, -0.0005682200000000 ] - [ 0.0022278400000000, 0.0017817600000000, -0.0006209800000000 ] - [ -0.0000430400000000, -0.0003481400000000, 0.0000879300000000 ] - [ 0.0022219800000000, -0.0026332600000000, -0.0006401600000000 ] - [ -0.0000437900000000, -0.0005041600000000, 0.0000870500000000 ] - [ 0.0001544400000000, 0.0021055400000000, 0.0028292100000000 ] - [ 0.0001560300000000, -0.0012439900000000, 0.0028183000000000 ] - [ -0.0000674600000000, 0.0002731900000000, -0.0007017000000000 ] - [ -0.0000686700000000, 0.0005792100000000, -0.0007030500000000 ] - [ 0.0003831500000000, -0.0005049900000000, -0.0001397900000000 ] - [ -0.0014096500000000, -0.0022376900000000, -0.0017734700000000 ] - [ -0.0014173800000000, 0.0013897900000000, -0.0017823700000000 ] - [ 0.0003836100000000, -0.0003481400000000, -0.0001388600000000 ] - [ -0.0007612700000000, 0.0007358200000000, 0.0019737000000000 ] - [ 0.0011053700000000, -0.0004942400000000, 0.0002974800000000 ] - [ 0.0004626300000000, -0.0000974200000000, -0.0011545800000000 ] - [ -0.0010559400000000, 0.0000107900000000, -0.0011812700000000 ] - [ 0.0011054000000000, 0.0004968200000000, 0.0003023500000000 ] - [ -0.0007544500000000, -0.0007359800000000, 0.0019792000000000 ] - [ -0.0010485300000000, -0.0000048600000000, -0.0011817000000000 ] - [ 0.0004615600000000, 0.0000979800000000, -0.0011553700000000 ] - [ -0.0192839600000000, -0.0190433400000000, 0.0390657100000000 ] - [ 0.0009838100000000, -0.0002782100000000, 0.0005201500000000 ] - [ 0.0010752700000000, -0.0003467300000000, -0.0025722300000000 ] - [ -0.0010653200000000, 0.0002788800000000, -0.0005555000000000 ] - [ -0.0202727500000000, 0.0203664900000000, 0.0411113300000000 ] - [ 0.0009848100000000, 0.0002781600000000, 0.0005208300000000 ] - [ 0.0010762800000000, 0.0003332500000000, -0.0025768900000000 ] - [ -0.0010676700000000, -0.0002793500000000, -0.0005559500000000 ]- atom: 25 displacement: [ 0.0099999322166437, 0.0000000000000000, 0.0000368193228128 ] forces: - [ 0.0003341200000000, -0.0006327700000000, -0.0005080400000000 ] - [ 0.0004795300000000, -0.0005050500000000, -0.0001263900000000 ] - [ -0.0000456900000000, -0.0008329700000000, -0.0005163700000000 ] - [ 0.0005094300000000, -0.0005360400000000, -0.0003425700000000 ] - [ -0.0004609500000000, -0.0005311300000000, 0.0003178200000000 ] - [ -0.0002451800000000, -0.0006130500000000, 0.0004411400000000 ] - [ -0.0004329600000000, -0.0006894400000000, 0.0004177100000000 ] - [ -0.0000829000000000, -0.0007172600000000, 0.0005876900000000 ] - [ -0.0013861500000000, 0.0014887800000000, 0.0012912600000000 ] - [ -0.0000544700000000, 0.0006443500000000, 0.0004171400000000 ] - [ -0.0003268400000000, 0.0005697100000000, 0.0003250700000000 ] - [ -0.0002895000000000, 0.0005712500000000, 0.0005462800000000 ] - [ 0.0019384100000000, -0.0008904600000000, -0.0009330800000000 ] - [ 0.0007162100000000, 0.0005207800000000, -0.0003382000000000 ] - [ 0.0003133500000000, 0.0006249200000000, -0.0004794100000000 ] - [ 0.0004005900000000, 0.0005497900000000, -0.0003073300000000 ] - [ 0.0001341200000000, 0.0002967100000000, -0.0005824600000000 ] - [ 0.0000342700000000, 0.0001257100000000, 0.0001229900000000 ] - [ 0.0002487800000000, -0.0009817200000000, -0.0024216200000000 ] - [ 0.0001498300000000, 0.0000658000000000, -0.0000245400000000 ] - [ -0.0000749300000000, 0.0004588600000000, 0.0001097400000000 ] - [ 0.0001771800000000, -0.0000837000000000, -0.0000632100000000 ] - [ 0.0001062300000000, -0.0000758700000000, -0.0003453500000000 ] - [ -0.0000018200000000, -0.0000462000000000, 0.0001634100000000 ] - [ -0.0626099400000000, 0.0213159900000000, 0.0220239100000000 ] - [ -0.0003151700000000, -0.0006845400000000, 0.0000775500000000 ] - [ -0.0004234200000000, -0.0007147500000000, -0.0001150900000000 ] - [ -0.0005153900000000, -0.0006210800000000, 0.0001306100000000 ] - [ 0.0024109900000000, -0.0015463100000000, -0.0023432800000000 ] - [ 0.0006384900000000, -0.0006354700000000, -0.0000378300000000 ] - [ 0.0006256300000000, -0.0004530600000000, -0.0004143700000000 ] - [ 0.0005309900000000, -0.0006719900000000, 0.0000026300000000 ] - [ 0.0005100400000000, 0.0006741700000000, -0.0002516400000000 ] - [ 0.0004996600000000, 0.0007232800000000, 0.0000315600000000 ] - [ -0.0002585000000000, 0.0006082900000000, -0.0001167400000000 ] - [ 0.0006352200000000, 0.0006191300000000, -0.0000623600000000 ] - [ -0.0006061400000000, 0.0005854400000000, 0.0000241300000000 ] - [ -0.0004137700000000, 0.0006661500000000, 0.0001064400000000 ] - [ -0.0006037600000000, 0.0002989200000000, -0.0002688600000000 ] - [ -0.0004136600000000, 0.0006611800000000, 0.0000904700000000 ] - [ -0.0000960400000000, -0.0007326700000000, -0.0002283200000000 ] - [ 0.0004748800000000, -0.0005372800000000, -0.0003451300000000 ] - [ 0.0006488100000000, -0.0005964100000000, -0.0005467300000000 ] - [ 0.0007303300000000, -0.0005830700000000, -0.0000289600000000 ] - [ -0.0002818300000000, -0.0005562000000000, 0.0002914400000000 ] - [ -0.0003703000000000, -0.0005658500000000, 0.0004205600000000 ] - [ 0.0010478700000000, 0.0008050300000000, 0.0022508600000000 ] - [ -0.0000891600000000, -0.0006296100000000, 0.0004263600000000 ] - [ 0.0000412100000000, 0.0010294800000000, 0.0002473100000000 ] - [ -0.0000234800000000, 0.0008161200000000, 0.0005957300000000 ] - [ -0.0005622100000000, 0.0003872900000000, 0.0001306100000000 ] - [ -0.0002706300000000, 0.0005966100000000, 0.0004140900000000 ] - [ 0.0025779300000000, -0.0035279200000000, -0.0003835300000000 ] - [ 0.0006170700000000, 0.0004933600000000, -0.0003181600000000 ] - [ 0.0003211300000000, 0.0006266400000000, -0.0005306100000000 ] - [ 0.0003002100000000, 0.0005726600000000, -0.0003747000000000 ] - [ -0.0000677400000000, 0.0000660300000000, 0.0001413200000000 ] - [ 0.0001177400000000, 0.0000903200000000, -0.0001611200000000 ] - [ 0.0001890400000000, 0.0000941700000000, -0.0001587300000000 ] - [ -0.0000598200000000, -0.0000469300000000, 0.0004449400000000 ] - [ 0.0011559000000000, 0.0009435900000000, 0.0005158300000000 ] - [ 0.0006478800000000, -0.0003209000000000, -0.0002322000000000 ] - [ 0.0000397200000000, -0.0000565500000000, -0.0000606800000000 ] - [ -0.0000690600000000, -0.0001251400000000, 0.0000285700000000 ] - [ -0.0002109000000000, -0.0007498800000000, 0.0000307100000000 ] - [ -0.0002128700000000, -0.0010531000000000, 0.0001690100000000 ] - [ -0.0004931700000000, -0.0007065200000000, 0.0000246300000000 ] - [ -0.0004932800000000, -0.0006351500000000, 0.0000609700000000 ] - [ 0.0004910300000000, -0.0008279600000000, 0.0003207900000000 ] - [ 0.0007146600000000, -0.0005944300000000, -0.0001687200000000 ] - [ 0.0005443100000000, -0.0006062500000000, -0.0001193200000000 ] - [ 0.0004100900000000, -0.0007267200000000, 0.0000112200000000 ] - [ 0.0004750100000000, 0.0006686200000000, 0.0000052700000000 ] - [ 0.0005465300000000, 0.0006434700000000, -0.0001249000000000 ] - [ 0.0002784900000000, 0.0005910800000000, 0.0000653800000000 ] - [ 0.0006597700000000, 0.0005207900000000, 0.0001946000000000 ] - [ -0.0004316400000000, 0.0007293500000000, -0.0000254800000000 ] - [ -0.0006404900000000, 0.0006293900000000, -0.0000309200000000 ] - [ -0.0006411500000000, 0.0005021300000000, 0.0002543000000000 ] - [ -0.0004308700000000, 0.0007327600000000, 0.0000030200000000 ] - [ 0.0001853900000000, 0.0004067000000000, 0.0002005800000000 ] - [ -0.0001650200000000, 0.0003628000000000, -0.0002052200000000 ] - [ 0.0003954700000000, 0.0005794400000000, 0.0000720800000000 ] - [ -0.0002086400000000, 0.0005028800000000, -0.0001592000000000 ] - [ 0.0451243600000000, -0.0274442500000000, -0.0233986300000000 ] - [ -0.0003008500000000, -0.0003875000000000, -0.0001857300000000 ] - [ -0.0001546900000000, -0.0005229200000000, 0.0001633800000000 ] - [ -0.0000222200000000, -0.0004408200000000, -0.0001393300000000 ] - [ -0.0000075000000000, 0.0003744900000000, -0.0000608300000000 ] - [ -0.0001634700000000, 0.0003401400000000, 0.0000792600000000 ] - [ -0.0003443800000000, 0.0002291900000000, -0.0000139800000000 ] - [ 0.0000599200000000, 0.0014710300000000, -0.0009940900000000 ] - [ -0.0004424900000000, -0.0003049200000000, -0.0016383200000000 ] - [ -0.0002310500000000, -0.0003608500000000, -0.0002031600000000 ] - [ -0.0000265100000000, -0.0005132800000000, 0.0000635400000000 ] - [ 0.0001453300000000, -0.0002654800000000, 0.0001149100000000 ] - [ 0.0001205900000000, 0.0000101200000000, -0.0000526700000000 ] - [ -0.0000835600000000, 0.0000373500000000, 0.0001977100000000 ] - [ -0.0001867700000000, 0.0003784700000000, 0.0007242500000000 ] - [ -0.0013816800000000, 0.0005729100000000, -0.0011774600000000 ] - [ 0.0008914200000000, 0.0004424600000000, -0.0007054000000000 ] - [ -0.0005723500000000, 0.0000386400000000, 0.0007108400000000 ] - [ -0.0003225300000000, -0.0000310100000000, 0.0003083000000000 ] - [ 0.0005614900000000, 0.0001473800000000, -0.0004539200000000 ] - [ -0.0002611500000000, -0.0000500900000000, 0.0007925900000000 ] - [ 0.0001470500000000, -0.0000709000000000, -0.0002793400000000 ] - [ 0.0086583300000000, 0.0089812800000000, 0.0039917300000000 ] - [ -0.0007948200000000, 0.0000646600000000, -0.0000359300000000 ] - [ 0.0014746400000000, -0.0016150100000000, 0.0012195300000000 ] - [ -0.0006673500000000, -0.0000877600000000, -0.0001984300000000 ] - [ -0.0003792300000000, 0.0003195200000000, 0.0016637500000000 ] - [ -0.0004646300000000, -0.0001313200000000, -0.0002389400000000 ]- atom: 25 displacement: [ -0.0099999322166437, 0.0000000000000000, -0.0000368193228128 ] forces: - [ 0.0003453700000000, -0.0005188400000000, -0.0002634600000000 ] - [ 0.0002004700000000, -0.0006477200000000, -0.0006454200000000 ] - [ 0.0007264500000000, -0.0003179500000000, -0.0002539600000000 ] - [ 0.0001718100000000, -0.0006145800000000, -0.0004280100000000 ] - [ -0.0002206200000000, -0.0006201800000000, 0.0004532200000000 ] - [ -0.0004357400000000, -0.0005379500000000, 0.0003294000000000 ] - [ -0.0002485000000000, -0.0004562300000000, 0.0003497800000000 ] - [ -0.0005977000000000, -0.0004341500000000, 0.0001836700000000 ] - [ 0.0006955800000000, -0.0003110600000000, -0.0004967700000000 ] - [ -0.0006257800000000, 0.0005067200000000, 0.0003535600000000 ] - [ -0.0003537800000000, 0.0005816600000000, 0.0004456000000000 ] - [ -0.0003912000000000, 0.0005796600000000, 0.0002249700000000 ] - [ -0.0012572900000000, 0.0020375000000000, 0.0001529100000000 ] - [ -0.0000381800000000, 0.0006298000000000, -0.0004320100000000 ] - [ 0.0003671500000000, 0.0005263100000000, -0.0002917400000000 ] - [ 0.0002806300000000, 0.0006010500000000, -0.0004627300000000 ] - [ -0.0001330000000000, -0.0001474500000000, 0.0005794000000000 ] - [ -0.0000341500000000, 0.0000212600000000, -0.0001227500000000 ] - [ -0.0002360200000000, 0.0011192100000000, 0.0023970200000000 ] - [ -0.0001496700000000, 0.0000812000000000, 0.0000245000000000 ] - [ 0.0000551600000000, -0.0006182200000000, -0.0000984100000000 ] - [ -0.0001767000000000, -0.0000636700000000, 0.0000631300000000 ] - [ -0.0001061600000000, -0.0000715600000000, 0.0003445400000000 ] - [ 0.0000018100000000, -0.0001010100000000, -0.0001628400000000 ] - [ 0.0609541600000000, -0.0212472700000000, -0.0208139400000000 ] - [ -0.0006692300000000, -0.0006186300000000, 0.0000484100000000 ] - [ -0.0005608600000000, -0.0005891700000000, 0.0002401900000000 ] - [ -0.0004690400000000, -0.0006827100000000, -0.0000046500000000 ] - [ -0.0013997800000000, 0.0002245500000000, 0.0021857100000000 ] - [ 0.0003463800000000, -0.0006679100000000, -0.0000881000000000 ] - [ 0.0003593600000000, -0.0008500100000000, 0.0002867800000000 ] - [ 0.0004534700000000, -0.0006320900000000, -0.0001281300000000 ] - [ 0.0004738900000000, 0.0006303800000000, 0.0001256300000000 ] - [ 0.0004848500000000, 0.0005801800000000, -0.0001575100000000 ] - [ 0.0012437500000000, 0.0006956900000000, -0.0000097200000000 ] - [ 0.0003490800000000, 0.0006842400000000, -0.0000633900000000 ] - [ -0.0003816100000000, 0.0007158400000000, 0.0001061000000000 ] - [ -0.0005705500000000, 0.0006371900000000, 0.0000194900000000 ] - [ -0.0003813600000000, 0.0010048000000000, 0.0003958100000000 ] - [ -0.0005705900000000, 0.0006426400000000, 0.0000355200000000 ] - [ 0.0007776400000000, -0.0004183700000000, -0.0005378800000000 ] - [ 0.0002061000000000, -0.0006137700000000, -0.0004258400000000 ] - [ 0.0000323000000000, -0.0005546100000000, -0.0002245700000000 ] - [ -0.0000474900000000, -0.0005679400000000, -0.0007400000000000 ] - [ -0.0003990000000000, -0.0005947300000000, 0.0004789800000000 ] - [ -0.0003104000000000, -0.0005854200000000, 0.0003506100000000 ] - [ -0.0017152600000000, -0.0019428300000000, -0.0014587600000000 ] - [ -0.0005897900000000, -0.0005217700000000, 0.0003447700000000 ] - [ -0.0007219900000000, 0.0001238300000000, 0.0005239200000000 ] - [ -0.0006556900000000, 0.0003328700000000, 0.0001763100000000 ] - [ -0.0001198900000000, 0.0007626300000000, 0.0006382100000000 ] - [ -0.0004101500000000, 0.0005546400000000, 0.0003569700000000 ] - [ -0.0019064900000000, 0.0047054500000000, -0.0003851500000000 ] - [ 0.0000636500000000, 0.0006575600000000, -0.0004529000000000 ] - [ 0.0003592800000000, 0.0005248400000000, -0.0002408300000000 ] - [ 0.0003802400000000, 0.0005782900000000, -0.0003963400000000 ] - [ 0.0000680900000000, 0.0000813700000000, -0.0001395400000000 ] - [ -0.0001175800000000, 0.0000567400000000, 0.0001606400000000 ] - [ -0.0001899200000000, 0.0000526800000000, 0.0001587600000000 ] - [ 0.0000592900000000, 0.0001941000000000, -0.0004443500000000 ] - [ -0.0011794500000000, -0.0011048500000000, -0.0005198400000000 ] - [ -0.0006450000000000, 0.0001723000000000, 0.0002313300000000 ] - [ -0.0000395300000000, -0.0000903600000000, 0.0000604900000000 ] - [ 0.0000687600000000, -0.0000221600000000, -0.0000284300000000 ] - [ -0.0007740200000000, -0.0005559800000000, 0.0000942000000000 ] - [ -0.0007749600000000, -0.0002517100000000, -0.0000433200000000 ] - [ -0.0004912800000000, -0.0005974700000000, 0.0001009600000000 ] - [ -0.0004911300000000, -0.0006682800000000, 0.0000651400000000 ] - [ 0.0004948700000000, -0.0004760300000000, -0.0004470700000000 ] - [ 0.0002704200000000, -0.0007100900000000, 0.0000425200000000 ] - [ 0.0004399500000000, -0.0006973400000000, -0.0000064500000000 ] - [ 0.0005739500000000, -0.0005772400000000, -0.0001370900000000 ] - [ 0.0005094000000000, 0.0006354000000000, -0.0001305700000000 ] - [ 0.0004377600000000, 0.0006601600000000, -0.0000011500000000 ] - [ 0.0007097600000000, 0.0007149000000000, -0.0001926200000000 ] - [ 0.0003245500000000, 0.0007827800000000, -0.0003198000000000 ] - [ -0.0005531600000000, 0.0005746500000000, 0.0001512300000000 ] - [ -0.0003456300000000, 0.0006728800000000, 0.0001589800000000 ] - [ -0.0003441500000000, 0.0008020500000000, -0.0001287900000000 ] - [ -0.0005521500000000, 0.0005719800000000, 0.0001218900000000 ] - [ -0.0001814600000000, 0.0004497700000000, -0.0002011700000000 ] - [ 0.0001651500000000, 0.0004918200000000, 0.0002051800000000 ] - [ -0.0003955000000000, 0.0002747200000000, -0.0000733900000000 ] - [ 0.0002086000000000, 0.0003516300000000, 0.0001582800000000 ] - [ -0.0442443600000000, 0.0253605800000000, 0.0223881400000000 ] - [ 0.0002999300000000, -0.0004688100000000, 0.0001863900000000 ] - [ 0.0001536700000000, -0.0003327400000000, -0.0001617900000000 ] - [ 0.0000216400000000, -0.0004135200000000, 0.0001391200000000 ] - [ 0.0000071900000000, 0.0004795600000000, 0.0000607400000000 ] - [ 0.0001631100000000, 0.0005143100000000, -0.0000790300000000 ] - [ 0.0003409200000000, 0.0006283700000000, 0.0000154300000000 ] - [ -0.0000543600000000, -0.0006103200000000, 0.0009962900000000 ] - [ 0.0004347400000000, -0.0005328900000000, 0.0016390000000000 ] - [ 0.0002317900000000, -0.0004938600000000, 0.0002035800000000 ] - [ 0.0000263000000000, -0.0003420200000000, -0.0000632600000000 ] - [ -0.0001450000000000, -0.0005883900000000, -0.0001136600000000 ] - [ -0.0001206600000000, -0.0000098000000000, 0.0000517100000000 ] - [ 0.0000837100000000, -0.0000372400000000, -0.0001967900000000 ] - [ 0.0001782700000000, -0.0003922300000000, -0.0007262700000000 ] - [ 0.0013823300000000, -0.0005712200000000, 0.0011710900000000 ] - [ -0.0008955500000000, -0.0004391600000000, 0.0007060900000000 ] - [ 0.0005714900000000, -0.0000372400000000, -0.0007080200000000 ] - [ 0.0003222700000000, 0.0000293800000000, -0.0003086600000000 ] - [ -0.0005614100000000, -0.0001471900000000, 0.0004533900000000 ] - [ 0.0002603900000000, 0.0000491900000000, -0.0007894000000000 ] - [ -0.0001472700000000, 0.0000712700000000, 0.0002788800000000 ] - [ -0.0088446100000000, -0.0091344700000000, -0.0040521900000000 ] - [ 0.0007924500000000, -0.0000642300000000, 0.0000350500000000 ] - [ -0.0014608600000000, 0.0015956600000000, -0.0012351000000000 ] - [ 0.0006655100000000, 0.0000878400000000, 0.0001983500000000 ] - [ 0.0003752800000000, -0.0003123200000000, -0.0016524300000000 ] - [ 0.0004625300000000, 0.0001308700000000, 0.0002380900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001184400000000, -0.0004035900000000, -0.0002843900000000 ] - [ 0.0004359100000000, -0.0003254300000000, -0.0003522100000000 ] - [ 0.0005667300000000, -0.0002714700000000, -0.0002755700000000 ] - [ 0.0002574100000000, -0.0005903900000000, -0.0003879400000000 ] - [ -0.0003842800000000, -0.0004962900000000, 0.0004162000000000 ] - [ -0.0003019400000000, -0.0005677700000000, 0.0004073300000000 ] - [ -0.0000904800000000, -0.0002028400000000, 0.0001529300000000 ] - [ -0.0004799800000000, -0.0004871300000000, 0.0002257900000000 ] - [ -0.0019925900000000, 0.0032481100000000, 0.0031787200000000 ] - [ -0.0004077400000000, 0.0005823100000000, 0.0004145300000000 ] - [ -0.0004258800000000, 0.0005263100000000, 0.0003777700000000 ] - [ -0.0003213300000000, 0.0005094500000000, 0.0002980900000000 ] - [ -0.0043553600000000, 0.0030729100000000, -0.0000701100000000 ] - [ 0.0004558800000000, 0.0006830900000000, -0.0005030500000000 ] - [ 0.0003652300000000, 0.0005121500000000, -0.0002907000000000 ] - [ 0.0004232300000000, 0.0005253700000000, -0.0001876200000000 ] - [ -0.0000167600000000, 0.0000240100000000, 0.0001138000000000 ] - [ 0.0000248400000000, 0.0000456000000000, -0.0000336500000000 ] - [ -0.0012477700000000, 0.0008198000000000, 0.0035714700000000 ] - [ -0.0000300300000000, 0.0000566300000000, -0.0000089800000000 ] - [ 0.0027944000000000, 0.0025055600000000, -0.0028787600000000 ] - [ -0.0000536100000000, -0.0000647200000000, -0.0000192200000000 ] - [ -0.0000955100000000, -0.0000872700000000, 0.0002529500000000 ] - [ 0.0000192600000000, -0.0000519400000000, 0.0000833500000000 ] - [ 0.0202938600000000, -0.0845739500000000, -0.0420969200000000 ] - [ -0.0005272100000000, -0.0007557100000000, 0.0000098600000000 ] - [ -0.0005576300000000, -0.0006493200000000, 0.0001717300000000 ] - [ -0.0004633800000000, -0.0006632200000000, 0.0000865900000000 ] - [ 0.0013543200000000, -0.0010880400000000, -0.0006457000000000 ] - [ 0.0004774800000000, -0.0007749400000000, -0.0000424800000000 ] - [ 0.0002940200000000, -0.0009054500000000, 0.0003678400000000 ] - [ 0.0005136700000000, -0.0006967300000000, -0.0000143200000000 ] - [ 0.0005166200000000, 0.0008823400000000, -0.0000893500000000 ] - [ 0.0005655600000000, 0.0006986800000000, -0.0000191500000000 ] - [ 0.0004504500000000, 0.0014366800000000, 0.0005994300000000 ] - [ 0.0004613300000000, 0.0007260100000000, -0.0000643400000000 ] - [ -0.0001374400000000, 0.0011519300000000, -0.0005371700000000 ] - [ -0.0005036000000000, 0.0007003200000000, 0.0000254000000000 ] - [ -0.0004296400000000, 0.0011511500000000, 0.0002862000000000 ] - [ -0.0005088200000000, 0.0007002000000000, 0.0000372500000000 ] - [ 0.0003485400000000, -0.0009108800000000, -0.0002774600000000 ] - [ 0.0003681400000000, -0.0005948100000000, -0.0003742700000000 ] - [ -0.0000193200000000, -0.0006418500000000, -0.0002729400000000 ] - [ 0.0005907100000000, -0.0006970300000000, -0.0001747100000000 ] - [ -0.0003379000000000, -0.0006024100000000, 0.0004706400000000 ] - [ -0.0002608300000000, -0.0006623200000000, 0.0004896300000000 ] - [ 0.0020675500000000, -0.0007802800000000, 0.0015072900000000 ] - [ -0.0005632800000000, -0.0005685300000000, 0.0003296800000000 ] - [ 0.0002509500000000, 0.0008921600000000, 0.0001317300000000 ] - [ -0.0005892500000000, 0.0005813100000000, 0.0001255800000000 ] - [ -0.0001400700000000, 0.0007982700000000, 0.0006687200000000 ] - [ -0.0003984500000000, 0.0005893900000000, 0.0003867400000000 ] - [ -0.0037304500000000, 0.0053403400000000, -0.0007307100000000 ] - [ 0.0003706500000000, 0.0006280900000000, -0.0004034600000000 ] - [ 0.0002867900000000, 0.0005917900000000, -0.0003919000000000 ] - [ 0.0004559500000000, 0.0005720000000000, -0.0003126300000000 ] - [ 0.0001526700000000, 0.0003579500000000, 0.0004836700000000 ] - [ -0.0000245300000000, 0.0000989000000000, 0.0001047600000000 ] - [ 0.0000081500000000, 0.0000943300000000, -0.0000122700000000 ] - [ -0.0000211100000000, 0.0002355200000000, -0.0006972800000000 ] - [ 0.0019255600000000, 0.0011638700000000, -0.0001586000000000 ] - [ -0.0007791900000000, 0.0000974700000000, 0.0004448200000000 ] - [ -0.0000821000000000, -0.0000631600000000, 0.0001362500000000 ] - [ 0.0000632400000000, -0.0000479700000000, 0.0000372600000000 ] - [ -0.0008941600000000, 0.0003561400000000, 0.0003010600000000 ] - [ -0.0005919400000000, 0.0003582200000000, -0.0001220700000000 ] - [ -0.0004779200000000, -0.0005873200000000, 0.0001319000000000 ] - [ -0.0005490700000000, -0.0005875200000000, 0.0001973700000000 ] - [ 0.0006733300000000, 0.0005002200000000, -0.0006092200000000 ] - [ 0.0004364200000000, -0.0001610200000000, -0.0000452500000000 ] - [ 0.0004483900000000, -0.0006312100000000, -0.0000453100000000 ] - [ 0.0005690600000000, -0.0005568500000000, -0.0001489500000000 ] - [ 0.0005098900000000, 0.0006549700000000, 0.0001232900000000 ] - [ 0.0004855200000000, 0.0006453800000000, -0.0000145100000000 ] - [ 0.0004327900000000, 0.0003819800000000, -0.0002174700000000 ] - [ 0.0003648300000000, 0.0001079000000000, -0.0004717300000000 ] - [ -0.0005750900000000, 0.0004816700000000, 0.0002374800000000 ] - [ -0.0003435800000000, 0.0004624000000000, 0.0001629900000000 ] - [ -0.0004718200000000, 0.0004615800000000, 0.0000064200000000 ] - [ -0.0005720100000000, 0.0004808400000000, 0.0001031200000000 ] - [ -0.0000741400000000, -0.0003253700000000, -0.0002318000000000 ] - [ -0.0001320400000000, 0.0003841900000000, -0.0000501800000000 ] - [ 0.0002264400000000, -0.0004023900000000, 0.0002435800000000 ] - [ 0.0000575700000000, 0.0003284000000000, 0.0001037100000000 ] - [ -0.0277416300000000, 0.0256012000000000, 0.0175176500000000 ] - [ 0.0000119200000000, -0.0003230300000000, 0.0000262800000000 ] - [ 0.0002089000000000, -0.0002098000000000, -0.0001429500000000 ] - [ -0.0000294900000000, -0.0002727800000000, -0.0000904400000000 ] - [ -0.0000577400000000, 0.0007582600000000, -0.0002908200000000 ] - [ 0.0000512300000000, 0.0005503200000000, -0.0001055700000000 ] - [ 0.0002307000000000, 0.0007784500000000, 0.0001490900000000 ] - [ -0.0005278500000000, 0.0018748400000000, -0.0005503700000000 ] - [ 0.0007892500000000, -0.0012968900000000, 0.0024917200000000 ] - [ 0.0000554400000000, -0.0010236500000000, -0.0004190100000000 ] - [ 0.0001196900000000, -0.0005033400000000, -0.0000422800000000 ] - [ -0.0001935500000000, -0.0006359800000000, -0.0002474200000000 ] - [ 0.0002047500000000, -0.0000427900000000, -0.0006140500000000 ] - [ -0.0000896500000000, -0.0000092700000000, -0.0002356000000000 ] - [ -0.0005764100000000, -0.0005926200000000, 0.0009211300000000 ] - [ 0.0033889300000000, -0.0008729600000000, 0.0019038600000000 ] - [ -0.0028851300000000, -0.0018082900000000, -0.0012955800000000 ] - [ 0.0005597300000000, -0.0002200100000000, -0.0005860500000000 ] - [ 0.0002136800000000, 0.0000861800000000, -0.0001049200000000 ] - [ -0.0004931200000000, 0.0001607200000000, 0.0004412700000000 ] - [ 0.0001455800000000, 0.0001194100000000, -0.0002841700000000 ] - [ -0.0002506200000000, 0.0000209600000000, -0.0001318000000000 ] - [ 0.0095044100000000, 0.0399373000000000, 0.0181680700000000 ] - [ 0.0002687200000000, 0.0000105600000000, 0.0001362700000000 ] - [ -0.0002161800000000, 0.0028236000000000, 0.0020067700000000 ] - [ 0.0002485400000000, 0.0002207700000000, 0.0000973300000000 ] - [ 0.0006918600000000, -0.0007633900000000, -0.0021095700000000 ] - [ -0.0001545000000000, -0.0000945300000000, -0.0000494200000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005715500000000, -0.0007429700000000, -0.0004813700000000 ] - [ 0.0002531500000000, -0.0008201900000000, -0.0004155700000000 ] - [ 0.0001236500000000, -0.0008749800000000, -0.0004906800000000 ] - [ 0.0004309000000000, -0.0005572800000000, -0.0003787100000000 ] - [ -0.0003039000000000, -0.0006508100000000, 0.0003499100000000 ] - [ -0.0003878200000000, -0.0005793500000000, 0.0003586400000000 ] - [ -0.0006007700000000, -0.0009496100000000, 0.0006178000000000 ] - [ -0.0002096200000000, -0.0006593400000000, 0.0005405900000000 ] - [ 0.0013346300000000, -0.0021138400000000, -0.0024404400000000 ] - [ -0.0002823800000000, 0.0005649300000000, 0.0003515300000000 ] - [ -0.0002628700000000, 0.0006212900000000, 0.0003896700000000 ] - [ -0.0003679900000000, 0.0006380500000000, 0.0004686900000000 ] - [ 0.0050595500000000, -0.0019253700000000, -0.0006990200000000 ] - [ 0.0002312000000000, 0.0004647100000000, -0.0002637700000000 ] - [ 0.0003240000000000, 0.0006352100000000, -0.0004758500000000 ] - [ 0.0002654600000000, 0.0006224800000000, -0.0005795600000000 ] - [ 0.0000119100000000, 0.0001117200000000, -0.0001033300000000 ] - [ -0.0000247900000000, 0.0000959200000000, 0.0000323300000000 ] - [ 0.0012464400000000, -0.0006910700000000, -0.0035708600000000 ] - [ 0.0000291900000000, 0.0000854200000000, 0.0000095700000000 ] - [ -0.0027570200000000, -0.0025939000000000, 0.0028422800000000 ] - [ 0.0000530700000000, -0.0000772500000000, 0.0000191300000000 ] - [ 0.0000953800000000, -0.0000546000000000, -0.0002514900000000 ] - [ -0.0000192700000000, -0.0000904600000000, -0.0000837100000000 ] - [ -0.0225562500000000, 0.0816417500000000, 0.0416475700000000 ] - [ -0.0004604300000000, -0.0005411900000000, 0.0001199800000000 ] - [ -0.0004300000000000, -0.0006467100000000, -0.0000400300000000 ] - [ -0.0005235000000000, -0.0006337300000000, 0.0000432800000000 ] - [ -0.0004220900000000, -0.0002083500000000, 0.0005631400000000 ] - [ 0.0005089200000000, -0.0005220900000000, -0.0000880200000000 ] - [ 0.0006929800000000, -0.0003918000000000, -0.0004972400000000 ] - [ 0.0004730100000000, -0.0006001300000000, -0.0001158600000000 ] - [ 0.0004711700000000, 0.0004123800000000, -0.0000403000000000 ] - [ 0.0004214900000000, 0.0005974600000000, -0.0001116700000000 ] - [ 0.0005413400000000, -0.0001463600000000, -0.0007295600000000 ] - [ 0.0005250900000000, 0.0005711700000000, -0.0000654400000000 ] - [ -0.0008463900000000, 0.0001468200000000, 0.0006611900000000 ] - [ -0.0004838500000000, 0.0005967100000000, 0.0001041600000000 ] - [ -0.0005568900000000, 0.0001460500000000, -0.0001541500000000 ] - [ -0.0004786000000000, 0.0005963900000000, 0.0000930000000000 ] - [ 0.0003398600000000, -0.0002407300000000, -0.0004848000000000 ] - [ 0.0003200700000000, -0.0005529600000000, -0.0003931700000000 ] - [ 0.0007085100000000, -0.0005054200000000, -0.0004925800000000 ] - [ 0.0000947000000000, -0.0004501800000000, -0.0005948500000000 ] - [ -0.0003521900000000, -0.0005451400000000, 0.0002965400000000 ] - [ -0.0004265200000000, -0.0004853300000000, 0.0002786100000000 ] - [ -0.0027558600000000, -0.0003800500000000, -0.0007494700000000 ] - [ -0.0001266500000000, -0.0005787000000000, 0.0004370400000000 ] - [ -0.0009400300000000, 0.0002465700000000, 0.0006332900000000 ] - [ -0.0001014300000000, 0.0005643000000000, 0.0006394100000000 ] - [ -0.0005487600000000, 0.0003484300000000, 0.0000973100000000 ] - [ -0.0002906400000000, 0.0005578200000000, 0.0003802100000000 ] - [ 0.0043670900000000, -0.0041494900000000, -0.0000377900000000 ] - [ 0.0003172200000000, 0.0005190500000000, -0.0003630300000000 ] - [ 0.0004031100000000, 0.0005544000000000, -0.0003735100000000 ] - [ 0.0002326800000000, 0.0005753200000000, -0.0004544700000000 ] - [ -0.0001531800000000, -0.0002157500000000, -0.0004864300000000 ] - [ 0.0000240700000000, 0.0000430200000000, -0.0001047500000000 ] - [ -0.0000096400000000, 0.0000472600000000, 0.0000139300000000 ] - [ 0.0000202400000000, -0.0000936600000000, 0.0006992000000000 ] - [ -0.0019343000000000, -0.0013035000000000, 0.0001536800000000 ] - [ 0.0007787300000000, -0.0002357700000000, -0.0004478400000000 ] - [ 0.0000818300000000, -0.0000787400000000, -0.0001357000000000 ] - [ -0.0000631800000000, -0.0000939200000000, -0.0000374500000000 ] - [ -0.0000895500000000, -0.0016536400000000, -0.0001712000000000 ] - [ -0.0003979400000000, -0.0016516000000000, 0.0002508400000000 ] - [ -0.0005091600000000, -0.0007099000000000, -0.0000020700000000 ] - [ -0.0004377200000000, -0.0007100400000000, -0.0000678100000000 ] - [ 0.0003160600000000, -0.0017951400000000, 0.0004777500000000 ] - [ 0.0005510200000000, -0.0011373200000000, -0.0000854700000000 ] - [ 0.0005383900000000, -0.0006663700000000, -0.0000841100000000 ] - [ 0.0004178000000000, -0.0007404600000000, 0.0000190200000000 ] - [ 0.0004766600000000, 0.0006433300000000, -0.0002527400000000 ] - [ 0.0005011900000000, 0.0006520500000000, -0.0001154900000000 ] - [ 0.0005541000000000, 0.0009135100000000, 0.0000872500000000 ] - [ 0.0006224400000000, 0.0011909200000000, 0.0003435200000000 ] - [ -0.0004115100000000, 0.0008161500000000, -0.0001085000000000 ] - [ -0.0006412600000000, 0.0008364700000000, -0.0000311900000000 ] - [ -0.0005142700000000, 0.0008358000000000, 0.0001229400000000 ] - [ -0.0004156500000000, 0.0008155000000000, 0.0000278900000000 ] - [ 0.0000696200000000, 0.0011793900000000, 0.0002322500000000 ] - [ 0.0001334300000000, 0.0004694400000000, 0.0000509400000000 ] - [ -0.0002325600000000, 0.0012511700000000, -0.0002466300000000 ] - [ -0.0000563300000000, 0.0005249800000000, -0.0001039900000000 ] - [ 0.0285722700000000, -0.0266507900000000, -0.0180717600000000 ] - [ -0.0000106100000000, -0.0005305700000000, -0.0000247500000000 ] - [ -0.0002087100000000, -0.0006443500000000, 0.0001424400000000 ] - [ 0.0000292900000000, -0.0005813800000000, 0.0000910300000000 ] - [ 0.0000571400000000, 0.0000924100000000, 0.0002875400000000 ] - [ -0.0000496400000000, 0.0003031800000000, 0.0001055600000000 ] - [ -0.0002294000000000, 0.0000745400000000, -0.0001514300000000 ] - [ 0.0005316600000000, -0.0010304800000000, 0.0005533500000000 ] - [ -0.0007944400000000, 0.0004521100000000, -0.0024804000000000 ] - [ -0.0000577000000000, 0.0001717100000000, 0.0004239400000000 ] - [ -0.0001203600000000, -0.0003489300000000, 0.0000417700000000 ] - [ 0.0001934700000000, -0.0002171400000000, 0.0002482600000000 ] - [ -0.0002050600000000, 0.0000404500000000, 0.0006152600000000 ] - [ 0.0000904100000000, 0.0000090400000000, 0.0002355800000000 ] - [ 0.0005742600000000, 0.0005889500000000, -0.0009211100000000 ] - [ -0.0033864000000000, 0.0008640100000000, -0.0019065500000000 ] - [ 0.0028806500000000, 0.0017963000000000, 0.0012964400000000 ] - [ -0.0005572900000000, 0.0002178700000000, 0.0005849400000000 ] - [ -0.0002131300000000, -0.0000859300000000, 0.0001017700000000 ] - [ 0.0004936500000000, -0.0001623300000000, -0.0004407300000000 ] - [ -0.0001427900000000, -0.0001164300000000, 0.0002765600000000 ] - [ 0.0002485900000000, -0.0000200200000000, 0.0001331000000000 ] - [ -0.0089979000000000, -0.0381722400000000, -0.0170216900000000 ] - [ -0.0002650800000000, -0.0000107300000000, -0.0001365600000000 ] - [ 0.0001993600000000, -0.0027661300000000, -0.0019962900000000 ] - [ -0.0002450500000000, -0.0002199600000000, -0.0000946300000000 ] - [ -0.0006954200000000, 0.0007632500000000, 0.0021068100000000 ] - [ 0.0001580900000000, 0.0000954100000000, 0.0000491300000000 ]- atom: 25 displacement: [ -0.0043234577976631, 0.0000000000000000, 0.0090170789434177 ] forces: - [ -0.0000593900000000, -0.0004990000000000, -0.0003104800000000 ] - [ 0.0004443600000000, -0.0004556100000000, -0.0004435200000000 ] - [ 0.0006252000000000, -0.0002754300000000, -0.0002676800000000 ] - [ 0.0002656400000000, -0.0005888100000000, -0.0003529200000000 ] - [ -0.0002926500000000, -0.0006162500000000, 0.0005501300000000 ] - [ -0.0003029600000000, -0.0005753500000000, 0.0004768400000000 ] - [ -0.0004497700000000, -0.0004581100000000, 0.0002090700000000 ] - [ -0.0004003300000000, -0.0005484700000000, 0.0002172300000000 ] - [ -0.0012871100000000, 0.0024777400000000, 0.0017240700000000 ] - [ -0.0005072300000000, 0.0005313800000000, 0.0003420400000000 ] - [ -0.0004767700000000, 0.0005350600000000, 0.0004355700000000 ] - [ -0.0001903900000000, 0.0005805600000000, 0.0004870600000000 ] - [ 0.0012290300000000, -0.0001045600000000, -0.0010231900000000 ] - [ 0.0001920600000000, 0.0005912700000000, -0.0005183400000000 ] - [ 0.0002974200000000, 0.0004820300000000, -0.0001900500000000 ] - [ 0.0005055000000000, 0.0005328800000000, -0.0001342700000000 ] - [ -0.0005193600000000, -0.0003018800000000, 0.0010026900000000 ] - [ 0.0000423800000000, 0.0000437100000000, -0.0000167100000000 ] - [ -0.0018947000000000, 0.0030947400000000, 0.0069410400000000 ] - [ 0.0000006900000000, 0.0000913100000000, -0.0000435500000000 ] - [ -0.0000141200000000, -0.0012576600000000, -0.0009059300000000 ] - [ -0.0000484200000000, -0.0000690500000000, -0.0000694800000000 ] - [ -0.0003107900000000, -0.0000303200000000, 0.0006814700000000 ] - [ 0.0000411600000000, -0.0000726200000000, 0.0001437000000000 ] - [ 0.0450257300000000, -0.0470877200000000, -0.0460589400000000 ] - [ -0.0005561500000000, -0.0006871700000000, -0.0000076300000000 ] - [ -0.0006842300000000, -0.0005292300000000, 0.0004385200000000 ] - [ -0.0004219400000000, -0.0006458000000000, 0.0001303300000000 ] - [ -0.0023593900000000, 0.0002668300000000, 0.0023644100000000 ] - [ 0.0004524100000000, -0.0006794100000000, -0.0001089000000000 ] - [ 0.0001152300000000, -0.0011304600000000, 0.0007859500000000 ] - [ 0.0005345600000000, -0.0006890600000000, 0.0000049500000000 ] - [ 0.0003133800000000, 0.0006209800000000, 0.0003537100000000 ] - [ 0.0005747000000000, 0.0006626400000000, -0.0000100400000000 ] - [ 0.0007726800000000, 0.0012696800000000, -0.0002478800000000 ] - [ 0.0004310900000000, 0.0006664300000000, -0.0000904200000000 ] - [ -0.0007457200000000, 0.0004803500000000, 0.0002624900000000 ] - [ -0.0005019000000000, 0.0006706600000000, 0.0000478400000000 ] - [ -0.0004826400000000, 0.0013498600000000, 0.0003870200000000 ] - [ -0.0004876600000000, 0.0006834600000000, 0.0000544100000000 ] - [ 0.0003724300000000, -0.0010703200000000, 0.0005160500000000 ] - [ 0.0002523600000000, -0.0006002400000000, -0.0004003100000000 ] - [ -0.0004294600000000, -0.0006302200000000, -0.0001881800000000 ] - [ 0.0005920000000000, -0.0005715400000000, -0.0002579400000000 ] - [ -0.0004801500000000, -0.0005739600000000, 0.0005543000000000 ] - [ -0.0000402600000000, -0.0006542700000000, 0.0006590200000000 ] - [ 0.0009556500000000, -0.0005520500000000, 0.0010969900000000 ] - [ -0.0005829100000000, -0.0005228100000000, 0.0002853200000000 ] - [ -0.0008908700000000, -0.0000768000000000, 0.0003905700000000 ] - [ -0.0004660100000000, 0.0005378900000000, 0.0001634900000000 ] - [ 0.0000655000000000, 0.0011578800000000, 0.0011844200000000 ] - [ -0.0003555600000000, 0.0006095700000000, 0.0004565900000000 ] - [ -0.0015712900000000, 0.0035192800000000, -0.0011564400000000 ] - [ 0.0002124000000000, 0.0006647400000000, -0.0005512700000000 ] - [ 0.0003457300000000, 0.0005174200000000, -0.0001325600000000 ] - [ 0.0005449900000000, 0.0005460700000000, -0.0001994100000000 ] - [ 0.0001906300000000, 0.0002882900000000, 0.0003774600000000 ] - [ -0.0001918800000000, 0.0000639900000000, 0.0002468400000000 ] - [ -0.0001627700000000, 0.0000415700000000, 0.0000357800000000 ] - [ 0.0001014400000000, 0.0000831700000000, -0.0003297300000000 ] - [ 0.0003076800000000, -0.0000524100000000, -0.0007304200000000 ] - [ -0.0002466200000000, 0.0001066300000000, -0.0001738400000000 ] - [ -0.0001136600000000, -0.0000721900000000, 0.0002884400000000 ] - [ 0.0000210600000000, -0.0000291800000000, 0.0002102500000000 ] - [ -0.0005211400000000, -0.0007776800000000, -0.0000975800000000 ] - [ -0.0006425700000000, -0.0002658300000000, -0.0001577500000000 ] - [ -0.0004946500000000, -0.0005080500000000, 0.0002547300000000 ] - [ -0.0005275300000000, -0.0005984100000000, 0.0002388300000000 ] - [ 0.0008415900000000, -0.0000865400000000, -0.0004995300000000 ] - [ 0.0003014900000000, -0.0006953100000000, -0.0001238900000000 ] - [ 0.0004186900000000, -0.0006889000000000, 0.0000554500000000 ] - [ 0.0005954600000000, -0.0005429800000000, -0.0000498900000000 ] - [ 0.0005601300000000, 0.0008142700000000, 0.0002505200000000 ] - [ 0.0004130600000000, 0.0007008700000000, 0.0000754200000000 ] - [ 0.0007044100000000, 0.0005417500000000, -0.0003173500000000 ] - [ 0.0006508800000000, 0.0003414800000000, -0.0001495900000000 ] - [ -0.0005730200000000, 0.0005842600000000, 0.0001210400000000 ] - [ -0.0002558600000000, 0.0007140000000000, 0.0001234400000000 ] - [ -0.0005152200000000, 0.0006309700000000, -0.0000015000000000 ] - [ -0.0005985600000000, 0.0004607100000000, 0.0001073000000000 ] - [ 0.0000490200000000, 0.0005098500000000, -0.0003963600000000 ] - [ -0.0000774000000000, 0.0004398400000000, -0.0000591200000000 ] - [ -0.0000764300000000, 0.0001811300000000, 0.0001948800000000 ] - [ 0.0000701700000000, 0.0003513500000000, 0.0000793000000000 ] - [ -0.0395408700000000, 0.0253942000000000, 0.0271356300000000 ] - [ 0.0001128600000000, -0.0004306700000000, 0.0001811100000000 ] - [ 0.0004939500000000, -0.0001367800000000, -0.0003095600000000 ] - [ -0.0001198400000000, -0.0003652500000000, -0.0002261000000000 ] - [ -0.0004950500000000, 0.0002401200000000, -0.0006070200000000 ] - [ 0.0001990700000000, 0.0004863800000000, -0.0001489000000000 ] - [ 0.0004668600000000, 0.0008666200000000, 0.0003357400000000 ] - [ -0.0004579200000000, 0.0010793000000000, -0.0002642000000000 ] - [ 0.0002188100000000, -0.0010109500000000, 0.0016740200000000 ] - [ 0.0001416700000000, -0.0003659500000000, 0.0006284300000000 ] - [ 0.0000643800000000, -0.0004074400000000, -0.0002643900000000 ] - [ -0.0003205200000000, -0.0007770600000000, -0.0005383900000000 ] - [ -0.0001102300000000, -0.0001282000000000, -0.0008372400000000 ] - [ 0.0000173500000000, -0.0000400300000000, -0.0006852300000000 ] - [ 0.0001185600000000, -0.0003159100000000, 0.0005941800000000 ] - [ 0.0004209000000000, -0.0001904400000000, 0.0012209600000000 ] - [ -0.0024913900000000, -0.0011004400000000, -0.0000711500000000 ] - [ 0.0008319100000000, 0.0000170000000000, -0.0002116300000000 ] - [ 0.0003894700000000, 0.0000726700000000, -0.0004502600000000 ] - [ -0.0006416300000000, 0.0001753300000000, -0.0000911200000000 ] - [ 0.0006015900000000, 0.0000005400000000, -0.0016099100000000 ] - [ -0.0006039000000000, 0.0001245300000000, -0.0002982800000000 ] - [ 0.0004912200000000, 0.0120193300000000, 0.0102697300000000 ] - [ 0.0004880400000000, -0.0000512400000000, 0.0002922800000000 ] - [ 0.0003113600000000, 0.0029735800000000, -0.0012513900000000 ] - [ 0.0002675400000000, 0.0001086500000000, 0.0001709700000000 ] - [ 0.0017682000000000, -0.0013136600000000, -0.0036917700000000 ] - [ -0.0002449200000000, -0.0000911200000000, -0.0001808600000000 ]- atom: 25 displacement: [ 0.0043234577976631, 0.0000000000000000, -0.0090170789434177 ] forces: - [ 0.0007434800000000, -0.0006519800000000, -0.0004589900000000 ] - [ 0.0002379600000000, -0.0006946900000000, -0.0003257600000000 ] - [ 0.0000594200000000, -0.0008733700000000, -0.0005029200000000 ] - [ 0.0004154700000000, -0.0005615200000000, -0.0004178200000000 ] - [ -0.0003900800000000, -0.0005342700000000, 0.0002197400000000 ] - [ -0.0003789200000000, -0.0005746600000000, 0.0002930000000000 ] - [ -0.0002322300000000, -0.0006939200000000, 0.0005613700000000 ] - [ -0.0002840100000000, -0.0006010200000000, 0.0005519000000000 ] - [ 0.0006246200000000, -0.0013388300000000, -0.0009554700000000 ] - [ -0.0001750900000000, 0.0006185800000000, 0.0004284500000000 ] - [ -0.0002058300000000, 0.0006147000000000, 0.0003335700000000 ] - [ -0.0004927000000000, 0.0005698000000000, 0.0002802600000000 ] - [ -0.0005956600000000, 0.0012941800000000, 0.0002541800000000 ] - [ 0.0004891300000000, 0.0005585100000000, -0.0002513400000000 ] - [ 0.0003847700000000, 0.0006673700000000, -0.0005789600000000 ] - [ 0.0001754100000000, 0.0006175100000000, -0.0006367000000000 ] - [ 0.0005212000000000, 0.0004514500000000, -0.0010051400000000 ] - [ -0.0000424600000000, 0.0001038100000000, 0.0000169200000000 ] - [ 0.0018792500000000, -0.0029243200000000, -0.0068688900000000 ] - [ -0.0000016600000000, 0.0000560400000000, 0.0000436800000000 ] - [ 0.0000004500000000, 0.0010961300000000, 0.0009165400000000 ] - [ 0.0000477500000000, -0.0000784100000000, 0.0000702300000000 ] - [ 0.0003100800000000, -0.0001168300000000, -0.0006807800000000 ] - [ -0.0000412700000000, -0.0000751100000000, -0.0001452000000000 ] - [ -0.0473626300000000, 0.0469476100000000, 0.0466292800000000 ] - [ -0.0004294100000000, -0.0006149700000000, 0.0001347000000000 ] - [ -0.0003012400000000, -0.0007735600000000, -0.0003116300000000 ] - [ -0.0005630000000000, -0.0006570000000000, -0.0000042400000000 ] - [ 0.0033896600000000, -0.0015897600000000, -0.0025114500000000 ] - [ 0.0005325100000000, -0.0006230100000000, -0.0000174400000000 ] - [ 0.0008683000000000, -0.0001762100000000, -0.0009081400000000 ] - [ 0.0004501700000000, -0.0006133500000000, -0.0001321200000000 ] - [ 0.0006717400000000, 0.0006829400000000, -0.0004808200000000 ] - [ 0.0004104700000000, 0.0006397000000000, -0.0001167300000000 ] - [ 0.0002178600000000, 0.0000302300000000, 0.0001152100000000 ] - [ 0.0005531800000000, 0.0006361200000000, -0.0000363200000000 ] - [ -0.0002405700000000, 0.0008204400000000, -0.0001314300000000 ] - [ -0.0004832100000000, 0.0006315800000000, 0.0000791400000000 ] - [ -0.0005029700000000, -0.0000390100000000, -0.0002588500000000 ] - [ -0.0004978500000000, 0.0006190500000000, 0.0000718700000000 ] - [ 0.0003104800000000, -0.0000708400000000, -0.0012949100000000 ] - [ 0.0004301800000000, -0.0005498600000000, -0.0003692500000000 ] - [ 0.0011042600000000, -0.0005203400000000, -0.0005817800000000 ] - [ 0.0000872800000000, -0.0005781900000000, -0.0005139600000000 ] - [ -0.0002011900000000, -0.0005764900000000, 0.0002159200000000 ] - [ -0.0006426100000000, -0.0004958500000000, 0.0001100100000000 ] - [ -0.0016542600000000, -0.0006061200000000, -0.0003469900000000 ] - [ -0.0000995400000000, -0.0006272700000000, 0.0004843700000000 ] - [ 0.0002102500000000, 0.0012316200000000, 0.0003812500000000 ] - [ -0.0002161000000000, 0.0006122600000000, 0.0006068400000000 ] - [ -0.0007433100000000, -0.0000032400000000, -0.0004094400000000 ] - [ -0.0003277600000000, 0.0005404500000000, 0.0003126600000000 ] - [ 0.0022589300000000, -0.0023689200000000, 0.0003822200000000 ] - [ 0.0004682300000000, 0.0004856600000000, -0.0002184600000000 ] - [ 0.0003353200000000, 0.0006334600000000, -0.0006379800000000 ] - [ 0.0001382800000000, 0.0006042000000000, -0.0005699700000000 ] - [ -0.0001911600000000, -0.0001418100000000, -0.0003781800000000 ] - [ 0.0001923400000000, 0.0000831700000000, -0.0002460500000000 ] - [ 0.0001618800000000, 0.0001057000000000, -0.0000364100000000 ] - [ -0.0001014600000000, 0.0000654200000000, 0.0003250400000000 ] - [ -0.0003002700000000, -0.0000924400000000, 0.0007322300000000 ] - [ 0.0002435800000000, -0.0002552700000000, 0.0001780300000000 ] - [ 0.0001134900000000, -0.0000752600000000, -0.0002892000000000 ] - [ -0.0000201400000000, -0.0001177400000000, -0.0002119200000000 ] - [ -0.0004702800000000, -0.0005232600000000, 0.0002256300000000 ] - [ -0.0003429800000000, -0.0010375200000000, 0.0002847000000000 ] - [ -0.0004899400000000, -0.0007935400000000, -0.0001277800000000 ] - [ -0.0004577400000000, -0.0007038700000000, -0.0001124800000000 ] - [ 0.0001437400000000, -0.0012192300000000, 0.0003740400000000 ] - [ 0.0006830400000000, -0.0006076800000000, -0.0000008100000000 ] - [ 0.0005659700000000, -0.0006132400000000, -0.0001825600000000 ] - [ 0.0003904700000000, -0.0007581200000000, -0.0000780300000000 ] - [ 0.0004245800000000, 0.0004877800000000, -0.0003777700000000 ] - [ 0.0005722000000000, 0.0006012200000000, -0.0002019500000000 ] - [ 0.0002828900000000, 0.0007622100000000, 0.0001912600000000 ] - [ 0.0003308300000000, 0.0009633600000000, 0.0000193400000000 ] - [ -0.0004124700000000, 0.0007178300000000, 0.0000069000000000 ] - [ -0.0007287500000000, 0.0005886000000000, 0.0000033200000000 ] - [ -0.0004714500000000, 0.0006754200000000, 0.0001260900000000 ] - [ -0.0003859000000000, 0.0008415400000000, 0.0000181600000000 ] - [ -0.0000459600000000, 0.0003461000000000, 0.0003959500000000 ] - [ 0.0000778800000000, 0.0004145200000000, 0.0000584400000000 ] - [ 0.0000703400000000, 0.0006722800000000, -0.0001917400000000 ] - [ -0.0000689900000000, 0.0005027000000000, -0.0000783500000000 ] - [ 0.0408455100000000, -0.0275180000000000, -0.0275130700000000 ] - [ -0.0001127200000000, -0.0004243600000000, -0.0001811800000000 ] - [ -0.0004924600000000, -0.0007160600000000, 0.0003112400000000 ] - [ 0.0001200800000000, -0.0004885000000000, 0.0002281500000000 ] - [ 0.0004960800000000, 0.0006147400000000, 0.0006046600000000 ] - [ -0.0001998100000000, 0.0003685100000000, 0.0001476500000000 ] - [ -0.0004662500000000, -0.0000064500000000, -0.0003295300000000 ] - [ 0.0004576900000000, -0.0002353500000000, 0.0002754600000000 ] - [ -0.0002218200000000, 0.0001584100000000, -0.0016782200000000 ] - [ -0.0001382100000000, -0.0004911100000000, -0.0006331200000000 ] - [ -0.0000638300000000, -0.0004473500000000, 0.0002655000000000 ] - [ 0.0003178200000000, -0.0000793600000000, 0.0005381200000000 ] - [ 0.0001119400000000, 0.0001285600000000, 0.0008389300000000 ] - [ -0.0000194800000000, 0.0000396600000000, 0.0006852900000000 ] - [ -0.0001183300000000, 0.0003131900000000, -0.0005978700000000 ] - [ -0.0004023200000000, 0.0001914900000000, -0.0012190600000000 ] - [ 0.0024950800000000, 0.0011058800000000, 0.0000731300000000 ] - [ -0.0008340500000000, -0.0000162800000000, 0.0002062400000000 ] - [ -0.0003871800000000, -0.0000732400000000, 0.0004519900000000 ] - [ 0.0006378900000000, -0.0001769900000000, 0.0000978900000000 ] - [ -0.0006013300000000, -0.0000013100000000, 0.0016117300000000 ] - [ 0.0006031000000000, -0.0001241300000000, 0.0002997800000000 ] - [ -0.0004418200000000, -0.0119182400000000, -0.0103669400000000 ] - [ -0.0004854500000000, 0.0000510600000000, -0.0002926900000000 ] - [ -0.0003045300000000, -0.0030013500000000, 0.0012322500000000 ] - [ -0.0002674600000000, -0.0001090200000000, -0.0001724400000000 ] - [ -0.0017634100000000, 0.0013137300000000, 0.0036925600000000 ] - [ 0.0002490100000000, 0.0000925400000000, 0.0001842400000000 ]- atom: 81 displacement: [ 0.0099999322166437, 0.0000000000000000, 0.0000368193228128 ] forces: - [ 0.0165660800000000, 0.0155652400000000, 0.0185296400000000 ] - [ -0.0002034400000000, -0.0006923800000000, -0.0004665900000000 ] - [ 0.0003820100000000, -0.0005335500000000, -0.0002376600000000 ] - [ 0.0000468000000000, -0.0007224800000000, -0.0008802600000000 ] - [ 0.0160360700000000, -0.0165592000000000, 0.0190977300000000 ] - [ -0.0008849400000000, -0.0004591000000000, 0.0003065400000000 ] - [ -0.0002985800000000, -0.0006174000000000, 0.0005324100000000 ] - [ -0.0006318300000000, -0.0004306000000000, -0.0001046300000000 ] - [ 0.0001527200000000, 0.0008701600000000, 0.0009332200000000 ] - [ -0.0006767800000000, 0.0005394600000000, 0.0001284200000000 ] - [ 0.0001638000000000, 0.0008125100000000, 0.0005617600000000 ] - [ -0.0006207300000000, 0.0004692700000000, 0.0002427000000000 ] - [ 0.0008414700000000, 0.0003382800000000, -0.0002104900000000 ] - [ 0.0000594400000000, 0.0006817700000000, -0.0005299500000000 ] - [ 0.0008304700000000, 0.0002712000000000, 0.0001724800000000 ] - [ 0.0000032500000000, 0.0006067800000000, -0.0006363700000000 ] - [ 0.0028070700000000, 0.0000732400000000, -0.0022387000000000 ] - [ -0.0003527600000000, 0.0000738800000000, 0.0001267000000000 ] - [ -0.0001211900000000, 0.0000735300000000, 0.0004283400000000 ] - [ -0.0000224400000000, 0.0000734800000000, -0.0002919400000000 ] - [ -0.0004227700000000, -0.0005762600000000, 0.0022664800000000 ] - [ -0.0001725000000000, -0.0001132600000000, -0.0001319700000000 ] - [ -0.0004216700000000, 0.0004283700000000, 0.0022584400000000 ] - [ -0.0001736700000000, -0.0000335200000000, -0.0001294700000000 ] - [ -0.0003091100000000, -0.0007271300000000, 0.0002020300000000 ] - [ -0.0006572400000000, -0.0007854200000000, -0.0001035100000000 ] - [ -0.0000981200000000, -0.0004219800000000, 0.0001722200000000 ] - [ -0.0007018500000000, -0.0005949900000000, 0.0000402900000000 ] - [ 0.0008888600000000, -0.0008827100000000, 0.0000456700000000 ] - [ 0.0002835100000000, -0.0007097000000000, -0.0000859300000000 ] - [ 0.0006764100000000, -0.0005818400000000, 0.0000761600000000 ] - [ 0.0003267200000000, -0.0005196200000000, -0.0002276700000000 ] - [ 0.0456666700000000, -0.0281162900000000, -0.0236269500000000 ] - [ 0.0001915600000000, 0.0006655200000000, -0.0000805300000000 ] - [ 0.0003365500000000, 0.0008609900000000, 0.0004090100000000 ] - [ 0.0004704600000000, 0.0006217200000000, -0.0002076800000000 ] - [ 0.0437033500000000, 0.0280770000000000, -0.0224486300000000 ] - [ -0.0007936800000000, 0.0006427500000000, 0.0000434900000000 ] - [ -0.0006472100000000, 0.0004443800000000, 0.0005334500000000 ] - [ -0.0005143100000000, 0.0006811700000000, -0.0000813100000000 ] - [ -0.0006041600000000, -0.0017514400000000, -0.0006505700000000 ] - [ -0.0002240100000000, -0.0008443300000000, -0.0006196600000000 ] - [ 0.0005876800000000, -0.0003145000000000, 0.0000376100000000 ] - [ 0.0002959500000000, -0.0006170100000000, -0.0004553400000000 ] - [ -0.0012684200000000, 0.0005787800000000, 0.0001215100000000 ] - [ -0.0009072000000000, -0.0003069800000000, 0.0001513900000000 ] - [ -0.0000925300000000, -0.0008381300000000, 0.0008098400000000 ] - [ -0.0003845700000000, -0.0005343600000000, 0.0003149700000000 ] - [ 0.0022917000000000, 0.0005262800000000, 0.0012586100000000 ] - [ -0.0007274100000000, 0.0004572800000000, 0.0002925000000000 ] - [ -0.0006304800000000, 0.0006502900000000, 0.0006204300000000 ] - [ -0.0004418100000000, 0.0003292800000000, 0.0001336400000000 ] - [ 0.0000477400000000, 0.0005018800000000, -0.0001512900000000 ] - [ 0.0002389200000000, 0.0008198500000000, -0.0006382900000000 ] - [ 0.0029621000000000, 0.0006310400000000, 0.0004937000000000 ] - [ -0.0000465900000000, 0.0006947500000000, -0.0004777200000000 ] - [ 0.0001220400000000, -0.0000334300000000, 0.0002401200000000 ] - [ 0.0001016500000000, 0.0001563300000000, 0.0002345400000000 ] - [ 0.0000386600000000, 0.0001541500000000, -0.0000611100000000 ] - [ 0.0000378200000000, -0.0000072300000000, -0.0000593400000000 ] - [ -0.0002528100000000, -0.0000226500000000, 0.0003015400000000 ] - [ -0.0002434700000000, -0.0005448800000000, -0.0016830300000000 ] - [ -0.0002464300000000, 0.0004017000000000, -0.0017015700000000 ] - [ -0.0002544500000000, -0.0001247000000000, 0.0003047400000000 ] - [ -0.0004972700000000, -0.0007108600000000, -0.0004916600000000 ] - [ -0.0006554600000000, -0.0006017000000000, 0.0002041900000000 ] - [ -0.0008375900000000, -0.0004184800000000, 0.0004197700000000 ] - [ -0.0004440300000000, -0.0011887200000000, -0.0004227700000000 ] - [ 0.0001494800000000, -0.0008798700000000, 0.0002879500000000 ] - [ 0.0005545800000000, -0.0001251700000000, -0.0005420200000000 ] - [ 0.0004861400000000, -0.0005938200000000, -0.0006177400000000 ] - [ 0.0003283200000000, -0.0007018300000000, 0.0000801500000000 ] - [ 0.0000433200000000, 0.0014576300000000, -0.0000215400000000 ] - [ 0.0002604100000000, 0.0007019900000000, -0.0000167700000000 ] - [ 0.0004660800000000, 0.0007716900000000, -0.0000061800000000 ] - [ 0.0006383100000000, 0.0004581100000000, -0.0003473700000000 ] - [ -0.0009328300000000, -0.0001445700000000, 0.0000972800000000 ] - [ -0.0007251500000000, 0.0005921000000000, 0.0001094900000000 ] - [ -0.0005188900000000, 0.0005318400000000, 0.0001208800000000 ] - [ -0.0003450600000000, 0.0008469300000000, -0.0002243800000000 ] - [ -0.1318799400000000, 0.0015029000000000, 0.0067398100000000 ] - [ 0.0006371700000000, 0.0004263100000000, 0.0002976800000000 ] - [ 0.0002142600000000, 0.0004265000000000, -0.0003278400000000 ] - [ 0.0002173800000000, 0.0004296200000000, 0.0004271100000000 ] - [ -0.0010076500000000, -0.0005836800000000, -0.0004155100000000 ] - [ 0.0005043900000000, -0.0002848800000000, 0.0003434600000000 ] - [ -0.0010169800000000, -0.0002647300000000, -0.0004229400000000 ] - [ 0.0005017800000000, -0.0005676200000000, 0.0003394200000000 ] - [ 0.0006960500000000, 0.0004502100000000, 0.0003927500000000 ] - [ 0.0006864600000000, 0.0004071200000000, 0.0003858400000000 ] - [ -0.0002024100000000, 0.0000526600000000, -0.0001234600000000 ] - [ -0.0002013200000000, 0.0008016800000000, -0.0001245700000000 ] - [ 0.0005571400000000, -0.0002003100000000, -0.0001179100000000 ] - [ 0.0001455600000000, -0.0017997100000000, 0.0008010300000000 ] - [ 0.0001461300000000, 0.0009534600000000, 0.0008011600000000 ] - [ 0.0005579000000000, -0.0006586000000000, -0.0001204700000000 ] - [ 0.0049833300000000, -0.0022679400000000, 0.0035048400000000 ] - [ 0.0020673000000000, 0.0007984700000000, -0.0015116400000000 ] - [ 0.0003246100000000, -0.0001250200000000, -0.0003455200000000 ] - [ -0.0008466600000000, -0.0001139500000000, 0.0014112200000000 ] - [ 0.0020399200000000, -0.0007824700000000, -0.0014748000000000 ] - [ 0.0050076200000000, 0.0023656000000000, 0.0036397900000000 ] - [ -0.0008554200000000, 0.0001170500000000, 0.0014215700000000 ] - [ 0.0003258100000000, 0.0001249600000000, -0.0003514700000000 ] - [ -0.0039108800000000, -0.0070181300000000, -0.0024778500000000 ] - [ 0.0013277400000000, -0.0000681800000000, 0.0002033100000000 ] - [ 0.0005295500000000, 0.0006249700000000, -0.0017654600000000 ] - [ 0.0002341900000000, 0.0001265300000000, 0.0005493400000000 ] - [ -0.0039491800000000, 0.0070612000000000, -0.0025033200000000 ] - [ 0.0013263200000000, 0.0000638300000000, 0.0002070800000000 ] - [ 0.0005258100000000, -0.0006226700000000, -0.0017622600000000 ] - [ 0.0002352300000000, -0.0001256600000000, 0.0005462000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0161656900000000, 0.0299097300000000, 0.0308064600000000 ] - [ 0.0003146800000000, -0.0005457000000000, -0.0004654000000000 ] - [ 0.0004170700000000, -0.0004810700000000, -0.0003222400000000 ] - [ 0.0004363800000000, -0.0003559300000000, 0.0001081100000000 ] - [ -0.0161656900000000, 0.0299097300000000, -0.0308064600000000 ] - [ -0.0003146800000000, -0.0005457000000000, 0.0004654000000000 ] - [ -0.0004170700000000, -0.0004810700000000, 0.0003222400000000 ] - [ -0.0004363800000000, -0.0003559300000000, -0.0001081100000000 ] - [ 0.0000776200000000, 0.0002569300000000, 0.0000097900000000 ] - [ -0.0005829800000000, 0.0003662200000000, 0.0003244400000000 ] - [ -0.0005481000000000, 0.0004169800000000, 0.0004301300000000 ] - [ -0.0002134900000000, 0.0005909300000000, 0.0003829700000000 ] - [ 0.0005481000000000, 0.0004169800000000, -0.0004301300000000 ] - [ 0.0002134900000000, 0.0005909300000000, -0.0003829700000000 ] - [ -0.0000776200000000, 0.0002569300000000, -0.0000097900000000 ] - [ 0.0005829800000000, 0.0003662200000000, -0.0003244400000000 ] - [ 0.0000000000000000, 0.0006222400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000483300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000661700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000564200000000, 0.0000000000000000 ] - [ -0.0008249100000000, -0.0009574900000000, 0.0020608000000000 ] - [ -0.0000444900000000, -0.0000172900000000, 0.0000657300000000 ] - [ 0.0008249100000000, -0.0009574900000000, -0.0020608000000000 ] - [ 0.0000444900000000, -0.0000172900000000, -0.0000657300000000 ] - [ -0.0005136100000000, -0.0014050500000000, 0.0001426100000000 ] - [ -0.0005569700000000, -0.0006926400000000, 0.0000470300000000 ] - [ -0.0003455100000000, -0.0014747100000000, -0.0001327200000000 ] - [ -0.0004168800000000, -0.0007490000000000, 0.0000159300000000 ] - [ 0.0003455100000000, -0.0014747100000000, 0.0001327200000000 ] - [ 0.0004168800000000, -0.0007490000000000, -0.0000159300000000 ] - [ 0.0005136100000000, -0.0014050500000000, -0.0001426100000000 ] - [ 0.0005569700000000, -0.0006926400000000, -0.0000470300000000 ] - [ -0.0256117200000000, 0.0266742700000000, 0.0163300000000000 ] - [ 0.0005335300000000, 0.0007545900000000, -0.0000475900000000 ] - [ 0.0003963100000000, 0.0008684100000000, 0.0002124600000000 ] - [ 0.0004785300000000, 0.0008046400000000, -0.0000019500000000 ] - [ 0.0256117200000000, 0.0266742700000000, -0.0163300000000000 ] - [ -0.0005335300000000, 0.0007545900000000, 0.0000475900000000 ] - [ -0.0003963100000000, 0.0008684100000000, -0.0002124600000000 ] - [ -0.0004785300000000, 0.0008046400000000, 0.0000019500000000 ] - [ -0.0010843500000000, -0.0022657800000000, -0.0005474600000000 ] - [ 0.0005340200000000, -0.0006275000000000, -0.0002869300000000 ] - [ 0.0000471600000000, -0.0008811400000000, -0.0007672000000000 ] - [ 0.0004998200000000, -0.0005973900000000, -0.0003403800000000 ] - [ 0.0010843500000000, -0.0022657800000000, 0.0005474600000000 ] - [ -0.0005340200000000, -0.0006275000000000, 0.0002869300000000 ] - [ -0.0000471600000000, -0.0008811400000000, 0.0007672000000000 ] - [ -0.0004998200000000, -0.0005973900000000, 0.0003403800000000 ] - [ 0.0005859000000000, 0.0006378800000000, 0.0023015200000000 ] - [ -0.0005209200000000, 0.0005497900000000, 0.0003290500000000 ] - [ -0.0000574000000000, 0.0005970800000000, 0.0003721300000000 ] - [ -0.0006601900000000, 0.0010668600000000, 0.0003402000000000 ] - [ 0.0000574000000000, 0.0005970800000000, -0.0003721300000000 ] - [ 0.0006601900000000, 0.0010668600000000, -0.0003402000000000 ] - [ -0.0005859000000000, 0.0006378800000000, -0.0023015200000000 ] - [ 0.0005209200000000, 0.0005497900000000, -0.0003290500000000 ] - [ 0.0011740100000000, 0.0004288000000000, -0.0012960600000000 ] - [ -0.0011740100000000, 0.0004288000000000, 0.0012960600000000 ] - [ -0.0001232100000000, 0.0000729700000000, 0.0001107900000000 ] - [ 0.0001232100000000, 0.0000729700000000, -0.0001107900000000 ] - [ -0.0000277100000000, -0.0000255900000000, -0.0001011700000000 ] - [ -0.0001224800000000, -0.0004910800000000, -0.0020641700000000 ] - [ 0.0001224800000000, -0.0004910800000000, 0.0020641700000000 ] - [ 0.0000277100000000, -0.0000255900000000, 0.0001011700000000 ] - [ -0.0005443300000000, -0.0003201100000000, -0.0001697700000000 ] - [ -0.0005797100000000, -0.0005265800000000, 0.0000870800000000 ] - [ -0.0006951600000000, -0.0002973000000000, 0.0004520500000000 ] - [ 0.0005431300000000, 0.0007972600000000, 0.0012868800000000 ] - [ 0.0006951600000000, -0.0002973000000000, -0.0004520500000000 ] - [ -0.0005431300000000, 0.0007972600000000, -0.0012868800000000 ] - [ 0.0005443300000000, -0.0003201100000000, 0.0001697700000000 ] - [ 0.0005797100000000, -0.0005265800000000, -0.0000870800000000 ] - [ 0.0006048500000000, -0.0002148000000000, -0.0006532600000000 ] - [ 0.0005585300000000, 0.0000513600000000, 0.0000377200000000 ] - [ 0.0004072300000000, 0.0005733800000000, -0.0000826200000000 ] - [ 0.0006549500000000, 0.0004415800000000, -0.0003714600000000 ] - [ -0.0006048500000000, -0.0002148000000000, 0.0006532600000000 ] - [ -0.0005585300000000, 0.0000513600000000, -0.0000377200000000 ] - [ -0.0004072300000000, 0.0005733800000000, 0.0000826200000000 ] - [ -0.0006549500000000, 0.0004415800000000, 0.0003714600000000 ] - [ 0.0000000000000000, -0.1323656400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004634000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001112600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000039800000000, 0.0000000000000000 ] - [ -0.0001597300000000, 0.0008030500000000, 0.0004314900000000 ] - [ 0.0001411700000000, -0.0002669100000000, 0.0000956600000000 ] - [ 0.0001597300000000, 0.0008030500000000, -0.0004314900000000 ] - [ -0.0001411700000000, -0.0002669100000000, -0.0000956600000000 ] - [ -0.0000243800000000, 0.0014540500000000, 0.0010637000000000 ] - [ 0.0000243800000000, 0.0014540500000000, -0.0010637000000000 ] - [ 0.0003735400000000, 0.0007592900000000, 0.0001678900000000 ] - [ -0.0003735400000000, 0.0007592900000000, -0.0001678900000000 ] - [ 0.0002290700000000, -0.0005785000000000, 0.0000939400000000 ] - [ -0.0013688500000000, -0.0035028100000000, -0.0006610200000000 ] - [ 0.0013688500000000, -0.0035028100000000, 0.0006610200000000 ] - [ -0.0002290700000000, -0.0005785000000000, -0.0000939400000000 ] - [ -0.0061817600000000, 0.0031094800000000, -0.0010088900000000 ] - [ 0.0008963800000000, -0.0001239600000000, -0.0007150200000000 ] - [ 0.0003686900000000, -0.0001008000000000, -0.0000361200000000 ] - [ -0.0009644600000000, -0.0004695300000000, 0.0012585100000000 ] - [ -0.0008963800000000, -0.0001239600000000, 0.0007150200000000 ] - [ 0.0061817600000000, 0.0031094800000000, 0.0010088900000000 ] - [ 0.0009644600000000, -0.0004695300000000, -0.0012585100000000 ] - [ -0.0003686900000000, -0.0001008000000000, 0.0000361200000000 ] - [ -0.0028701500000000, 0.0109559800000000, 0.0049009900000000 ] - [ -0.0000108000000000, -0.0000966000000000, 0.0001015500000000 ] - [ 0.0005821600000000, 0.0005894700000000, -0.0013664200000000 ] - [ 0.0000789600000000, 0.0000351700000000, -0.0000419700000000 ] - [ 0.0028701500000000, 0.0109559800000000, -0.0049009900000000 ] - [ 0.0000108000000000, -0.0000966000000000, -0.0001015500000000 ] - [ -0.0005821600000000, 0.0005894700000000, 0.0013664200000000 ] - [ -0.0000789600000000, 0.0000351700000000, 0.0000419700000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0148981300000000, -0.0307655500000000, -0.0305935400000000 ] - [ 0.0003666000000000, -0.0006044800000000, -0.0003045000000000 ] - [ 0.0002647400000000, -0.0006690200000000, -0.0004476200000000 ] - [ 0.0002445200000000, -0.0007964200000000, -0.0008797400000000 ] - [ 0.0148981300000000, -0.0307655500000000, 0.0305935400000000 ] - [ -0.0003666000000000, -0.0006044800000000, 0.0003045000000000 ] - [ -0.0002647400000000, -0.0006690200000000, 0.0004476200000000 ] - [ -0.0002445200000000, -0.0007964200000000, 0.0008797400000000 ] - [ -0.0007478000000000, 0.0008904200000000, 0.0007534500000000 ] - [ -0.0000988400000000, 0.0007820600000000, 0.0004442400000000 ] - [ -0.0001328300000000, 0.0007332000000000, 0.0003417000000000 ] - [ -0.0004683300000000, 0.0005595300000000, 0.0003874300000000 ] - [ 0.0001328300000000, 0.0007332000000000, -0.0003417000000000 ] - [ 0.0004683300000000, 0.0005595300000000, -0.0003874300000000 ] - [ 0.0007478000000000, 0.0008904200000000, -0.0007534500000000 ] - [ 0.0000988400000000, 0.0007820600000000, -0.0004442400000000 ] - [ 0.0000000000000000, -0.0005064800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000990500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000802700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000919600000000, 0.0000000000000000 ] - [ 0.0008226500000000, 0.0008066200000000, -0.0020456600000000 ] - [ 0.0000439600000000, -0.0001299700000000, -0.0000650200000000 ] - [ -0.0008226500000000, 0.0008066200000000, 0.0020456600000000 ] - [ -0.0000439600000000, -0.0001299700000000, 0.0000650200000000 ] - [ -0.0004695600000000, 0.0000981500000000, -0.0000186800000000 ] - [ -0.0004276900000000, -0.0006089600000000, 0.0000801200000000 ] - [ -0.0006514700000000, 0.0001773900000000, 0.0002646300000000 ] - [ -0.0005680800000000, -0.0005539900000000, 0.0001103900000000 ] - [ 0.0006514700000000, 0.0001773900000000, -0.0002646300000000 ] - [ 0.0005680800000000, -0.0005539900000000, -0.0001103900000000 ] - [ 0.0004695600000000, 0.0000981500000000, 0.0000186800000000 ] - [ 0.0004276900000000, -0.0006089600000000, -0.0000801200000000 ] - [ 0.0273057900000000, -0.0255762300000000, -0.0169663800000000 ] - [ 0.0004518800000000, 0.0005486300000000, -0.0000789000000000 ] - [ 0.0005880000000000, 0.0004354500000000, -0.0003371700000000 ] - [ 0.0005057900000000, 0.0004976300000000, -0.0001246700000000 ] - [ -0.0273057900000000, -0.0255762300000000, 0.0169663800000000 ] - [ -0.0004518800000000, 0.0005486300000000, 0.0000789000000000 ] - [ -0.0005880000000000, 0.0004354500000000, 0.0003371700000000 ] - [ -0.0005057900000000, 0.0004976300000000, 0.0001246700000000 ] - [ 0.0017546100000000, 0.0010951400000000, -0.0002261600000000 ] - [ 0.0001477300000000, -0.0005223400000000, -0.0004825800000000 ] - [ 0.0006336400000000, -0.0002711800000000, -0.0000039500000000 ] - [ 0.0001821900000000, -0.0005529500000000, -0.0004296600000000 ] - [ -0.0017546100000000, 0.0010951400000000, 0.0002261600000000 ] - [ -0.0001477300000000, -0.0005223400000000, 0.0004825800000000 ] - [ -0.0006336400000000, -0.0002711800000000, 0.0000039500000000 ] - [ -0.0001821900000000, -0.0005529500000000, 0.0004296600000000 ] - [ -0.0012681600000000, 0.0005195700000000, -0.0015687600000000 ] - [ -0.0001611600000000, 0.0006009300000000, 0.0004411300000000 ] - [ -0.0006225000000000, 0.0005530600000000, 0.0003975500000000 ] - [ -0.0000155500000000, 0.0000804800000000, 0.0004342500000000 ] - [ 0.0006225000000000, 0.0005530600000000, -0.0003975500000000 ] - [ 0.0000155500000000, 0.0000804800000000, -0.0004342500000000 ] - [ 0.0012681600000000, 0.0005195700000000, 0.0015687600000000 ] - [ 0.0001611600000000, 0.0006009300000000, -0.0004411300000000 ] - [ -0.0011638400000000, -0.0002848500000000, 0.0012977900000000 ] - [ 0.0011638400000000, -0.0002848500000000, -0.0012977900000000 ] - [ 0.0001230600000000, 0.0000744700000000, -0.0001104600000000 ] - [ -0.0001230600000000, 0.0000744700000000, 0.0001104600000000 ] - [ 0.0000292500000000, -0.0001213600000000, 0.0001001600000000 ] - [ 0.0001257900000000, 0.0003488800000000, 0.0020779000000000 ] - [ -0.0001257900000000, 0.0003488800000000, -0.0020779000000000 ] - [ -0.0000292500000000, -0.0001213600000000, -0.0001001600000000 ] - [ -0.0004405900000000, -0.0009875200000000, 0.0002945000000000 ] - [ -0.0004049900000000, -0.0007752000000000, 0.0000392800000000 ] - [ -0.0002927500000000, -0.0010027500000000, -0.0003240900000000 ] - [ -0.0015287800000000, -0.0021097500000000, -0.0011654400000000 ] - [ 0.0002927500000000, -0.0010027500000000, 0.0003240900000000 ] - [ 0.0015287800000000, -0.0021097500000000, 0.0011654400000000 ] - [ 0.0004405900000000, -0.0009875200000000, -0.0002945000000000 ] - [ 0.0004049900000000, -0.0007752000000000, -0.0000392800000000 ] - [ 0.0003719300000000, 0.0015359200000000, 0.0005328000000000 ] - [ 0.0004257600000000, 0.0012482700000000, -0.0001637500000000 ] - [ 0.0005778700000000, 0.0007293300000000, -0.0000441300000000 ] - [ 0.0003292500000000, 0.0008619500000000, 0.0002470800000000 ] - [ -0.0003719300000000, 0.0015359200000000, -0.0005328000000000 ] - [ -0.0004257600000000, 0.0012482700000000, 0.0001637500000000 ] - [ -0.0005778700000000, 0.0007293300000000, 0.0000441300000000 ] - [ -0.0003292500000000, 0.0008619500000000, -0.0002470800000000 ] - [ 0.0000000000000000, 0.1332458500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003914800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007414600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008603400000000, 0.0000000000000000 ] - [ 0.0001622400000000, -0.0016605100000000, -0.0004237100000000 ] - [ -0.0001407900000000, -0.0005876300000000, -0.0000953300000000 ] - [ -0.0001622400000000, -0.0016605100000000, 0.0004237100000000 ] - [ 0.0001407900000000, -0.0005876300000000, 0.0000953300000000 ] - [ 0.0000265900000000, -0.0005940500000000, -0.0010547500000000 ] - [ -0.0000265900000000, -0.0005940500000000, 0.0010547500000000 ] - [ -0.0003742200000000, 0.0000946600000000, -0.0001682400000000 ] - [ 0.0003742200000000, 0.0000946600000000, 0.0001682400000000 ] - [ -0.0002284500000000, -0.0002783700000000, -0.0000930100000000 ] - [ 0.0013795200000000, 0.0026822200000000, 0.0006701800000000 ] - [ -0.0013795200000000, 0.0026822200000000, -0.0006701800000000 ] - [ 0.0002284500000000, -0.0002783700000000, 0.0000930100000000 ] - [ 0.0061944500000000, -0.0030912400000000, 0.0009768700000000 ] - [ -0.0008825400000000, 0.0001202300000000, 0.0007169000000000 ] - [ -0.0003691400000000, 0.0001003200000000, 0.0000372500000000 ] - [ 0.0009690800000000, 0.0004753000000000, -0.0012638400000000 ] - [ 0.0008825400000000, 0.0001202300000000, -0.0007169000000000 ] - [ -0.0061944500000000, -0.0030912400000000, -0.0009768700000000 ] - [ -0.0009690800000000, 0.0004753000000000, 0.0012638400000000 ] - [ 0.0003691400000000, 0.0001003200000000, -0.0000372500000000 ] - [ 0.0030547100000000, -0.0110840000000000, -0.0050397900000000 ] - [ 0.0000103200000000, 0.0000961700000000, -0.0001010300000000 ] - [ -0.0005801400000000, -0.0005818000000000, 0.0013618400000000 ] - [ -0.0000724300000000, -0.0000378300000000, 0.0000420800000000 ] - [ -0.0030547100000000, -0.0110840000000000, 0.0050397900000000 ] - [ -0.0000103200000000, 0.0000961700000000, 0.0001010300000000 ] - [ 0.0005801400000000, -0.0005818000000000, -0.0013618400000000 ] - [ 0.0000724300000000, -0.0000378300000000, -0.0000420800000000 ]- atom: 81 displacement: [ -0.0043234577976631, 0.0000000000000000, 0.0090170789434177 ] forces: - [ 0.0100892400000000, 0.0203780500000000, 0.0285329000000000 ] - [ 0.0003955100000000, -0.0005487700000000, -0.0002016600000000 ] - [ 0.0004677100000000, -0.0005857500000000, -0.0005436900000000 ] - [ -0.0000432900000000, -0.0006742200000000, -0.0008959000000000 ] - [ 0.0089600400000000, -0.0211604600000000, 0.0292244500000000 ] - [ -0.0002971100000000, -0.0005968100000000, 0.0005626900000000 ] - [ -0.0002251000000000, -0.0005594400000000, 0.0002203600000000 ] - [ -0.0007345700000000, -0.0004736000000000, -0.0001281200000000 ] - [ 0.0004324600000000, 0.0004398400000000, 0.0001385400000000 ] - [ -0.0007550000000000, 0.0003663100000000, 0.0003244300000000 ] - [ -0.0004070900000000, 0.0005523400000000, 0.0000753000000000 ] - [ -0.0004567000000000, 0.0005363400000000, 0.0001896700000000 ] - [ 0.0002831400000000, 0.0005914900000000, -0.0006919700000000 ] - [ 0.0002365800000000, 0.0006090900000000, -0.0005752400000000 ] - [ 0.0011078100000000, 0.0006933500000000, -0.0006140700000000 ] - [ -0.0000623700000000, 0.0007778900000000, -0.0004379200000000 ] - [ -0.0023982400000000, 0.0000676900000000, 0.0036453500000000 ] - [ -0.0001581700000000, 0.0000680200000000, 0.0002302900000000 ] - [ 0.0002864600000000, 0.0000678700000000, -0.0005850100000000 ] - [ -0.0000810500000000, 0.0000683800000000, -0.0004863000000000 ] - [ 0.0006359300000000, -0.0001500200000000, -0.0013746100000000 ] - [ -0.0001325500000000, -0.0000297300000000, 0.0000446100000000 ] - [ 0.0006464100000000, 0.0000017300000000, -0.0014054100000000 ] - [ -0.0001322000000000, -0.0001062500000000, 0.0000446100000000 ] - [ -0.0003913000000000, -0.0008307000000000, -0.0003045900000000 ] - [ -0.0006074800000000, -0.0006355200000000, -0.0000103600000000 ] - [ -0.0006016000000000, -0.0005266200000000, 0.0002430700000000 ] - [ -0.0005475600000000, -0.0005786100000000, 0.0000855300000000 ] - [ 0.0003896600000000, -0.0007702900000000, 0.0001122700000000 ] - [ 0.0004414300000000, -0.0007167200000000, -0.0000455200000000 ] - [ 0.0005976900000000, -0.0004743900000000, -0.0004343400000000 ] - [ 0.0003806200000000, -0.0006589000000000, -0.0001415600000000 ] - [ -0.0389239800000000, 0.0281994700000000, 0.0270967200000000 ] - [ 0.0004560300000000, 0.0006659200000000, 0.0000433400000000 ] - [ 0.0007086500000000, 0.0004296400000000, -0.0005078800000000 ] - [ 0.0003789400000000, 0.0005781100000000, -0.0002904700000000 ] - [ -0.0412018500000000, -0.0282495500000000, 0.0276758200000000 ] - [ -0.0005327100000000, 0.0006297100000000, 0.0001740600000000 ] - [ -0.0002787100000000, 0.0008675600000000, -0.0003799000000000 ] - [ -0.0006093800000000, 0.0007163400000000, -0.0001592900000000 ] - [ 0.0016699500000000, 0.0013122100000000, 0.0004496000000000 ] - [ 0.0003233400000000, -0.0005520600000000, -0.0000963100000000 ] - [ 0.0002486100000000, -0.0007137700000000, -0.0007617000000000 ] - [ 0.0001979000000000, -0.0006671500000000, -0.0006169400000000 ] - [ 0.0009893700000000, -0.0024737900000000, 0.0012137700000000 ] - [ -0.0003700000000000, -0.0005942400000000, 0.0006680900000000 ] - [ -0.0004429000000000, -0.0004343000000000, 0.0000045200000000 ] - [ -0.0004946000000000, -0.0004789000000000, 0.0001476100000000 ] - [ -0.0014692300000000, 0.0012257500000000, -0.0005805700000000 ] - [ -0.0002253600000000, 0.0005992000000000, 0.0004508000000000 ] - [ -0.0000150400000000, 0.0006244200000000, 0.0001989700000000 ] - [ -0.0010194000000000, 0.0003485900000000, -0.0002444800000000 ] - [ 0.0006742300000000, 0.0005210900000000, -0.0005650000000000 ] - [ -0.0003307000000000, 0.0007959400000000, -0.0010098800000000 ] - [ -0.0007763900000000, -0.0000684000000000, -0.0013368800000000 ] - [ 0.0004674500000000, 0.0005470600000000, -0.0003138900000000 ] - [ -0.0016943700000000, -0.0000305300000000, 0.0019388800000000 ] - [ -0.0017044900000000, 0.0001561400000000, 0.0019311100000000 ] - [ 0.0001448000000000, 0.0000961100000000, -0.0005989000000000 ] - [ 0.0001450900000000, 0.0000392800000000, -0.0006009300000000 ] - [ 0.0002907600000000, -0.0001293200000000, -0.0001863400000000 ] - [ -0.0000908400000000, -0.0005982100000000, -0.0011357400000000 ] - [ -0.0000934700000000, 0.0004661700000000, -0.0011534300000000 ] - [ 0.0002868900000000, -0.0000064600000000, -0.0001835700000000 ] - [ -0.0005458200000000, -0.0008842400000000, -0.0003266400000000 ] - [ -0.0003514600000000, -0.0007636600000000, -0.0001100400000000 ] - [ -0.0003610000000000, -0.0006095100000000, 0.0002393400000000 ] - [ -0.0014157800000000, -0.0009185100000000, -0.0004270700000000 ] - [ 0.0006295000000000, -0.0006815000000000, 0.0001071900000000 ] - [ -0.0004246100000000, -0.0003814500000000, -0.0005562300000000 ] - [ 0.0004452700000000, -0.0004122400000000, -0.0004580800000000 ] - [ 0.0006366100000000, -0.0005296000000000, -0.0002410000000000 ] - [ -0.0007968200000000, 0.0025474600000000, 0.0008870900000000 ] - [ 0.0004085800000000, 0.0002398200000000, 0.0004565200000000 ] - [ 0.0005641200000000, 0.0005572400000000, -0.0003283600000000 ] - [ 0.0005352500000000, 0.0005076600000000, -0.0004296900000000 ] - [ -0.0017862900000000, -0.0012509600000000, 0.0010154200000000 ] - [ -0.0005790100000000, 0.0010488000000000, 0.0005890500000000 ] - [ -0.0004250700000000, 0.0007368300000000, -0.0001962800000000 ] - [ -0.0004519700000000, 0.0007873500000000, -0.0003009100000000 ] - [ 0.0635446000000000, 0.0014487800000000, -0.1225291500000000 ] - [ -0.0000058200000000, 0.0004257900000000, -0.0002325300000000 ] - [ -0.0003893400000000, 0.0004244800000000, 0.0003781900000000 ] - [ 0.0002891900000000, 0.0004274400000000, 0.0006244000000000 ] - [ 0.0000628500000000, 0.0000351600000000, 0.0007223500000000 ] - [ 0.0000892600000000, -0.0004007600000000, 0.0001791700000000 ] - [ 0.0000505800000000, -0.0008752800000000, 0.0007101200000000 ] - [ 0.0000894800000000, -0.0004510400000000, 0.0001786700000000 ] - [ 0.0000610200000000, -0.0005358400000000, -0.0018394600000000 ] - [ 0.0000574400000000, 0.0013964300000000, -0.0018455500000000 ] - [ -0.0000266000000000, 0.0004364800000000, 0.0005054900000000 ] - [ -0.0000255100000000, 0.0004163100000000, 0.0005052800000000 ] - [ -0.0003484500000000, -0.0004429300000000, 0.0001024400000000 ] - [ 0.0006568300000000, -0.0004281100000000, 0.0017273500000000 ] - [ 0.0006483600000000, -0.0004158900000000, 0.0017250700000000 ] - [ -0.0003499000000000, -0.0004137300000000, 0.0001003400000000 ] - [ 0.0050588600000000, -0.0007551100000000, 0.0003267200000000 ] - [ -0.0019527000000000, -0.0000058200000000, -0.0012679300000000 ] - [ -0.0002533900000000, 0.0000130000000000, 0.0009782600000000 ] - [ 0.0003252500000000, 0.0002811900000000, 0.0018057200000000 ] - [ -0.0019848500000000, 0.0000007400000000, -0.0012693300000000 ] - [ 0.0050429500000000, 0.0007595300000000, 0.0003557900000000 ] - [ 0.0003129300000000, -0.0002703900000000, 0.0018075300000000 ] - [ -0.0002522100000000, -0.0000134100000000, 0.0009758700000000 ] - [ -0.0004678600000000, 0.0087644300000000, 0.0024488900000000 ] - [ -0.0001081700000000, 0.0000396500000000, -0.0004425400000000 ] - [ -0.0007720400000000, -0.0001759600000000, 0.0018278000000000 ] - [ 0.0009875400000000, -0.0002074000000000, 0.0008087500000000 ] - [ -0.0005495100000000, -0.0087852400000000, 0.0024402500000000 ] - [ -0.0001089700000000, -0.0000403600000000, -0.0004425700000000 ] - [ -0.0007760900000000, 0.0001847300000000, 0.0018377900000000 ] - [ 0.0009848500000000, 0.0002060300000000, 0.0008075600000000 ]- atom: 97 displacement: [ 0.0099999322166437, 0.0000000000000000, 0.0000368193228128 ] forces: - [ -0.0028329400000000, -0.0008125400000000, -0.0032148400000000 ] - [ -0.0003498000000000, -0.0006216800000000, 0.0001533500000000 ] - [ -0.0001475800000000, -0.0007535600000000, -0.0006151800000000 ] - [ 0.0021359400000000, 0.0006011200000000, 0.0018575500000000 ] - [ 0.0466874900000000, -0.0092473000000000, 0.0092005000000000 ] - [ -0.0022771900000000, -0.0004599200000000, 0.0003071800000000 ] - [ -0.0005236200000000, -0.0005929500000000, 0.0007288500000000 ] - [ -0.0000812200000000, -0.0004655200000000, 0.0001197500000000 ] - [ 0.0014439300000000, 0.0017517800000000, 0.0026193000000000 ] - [ -0.0008400200000000, 0.0003926900000000, 0.0001491400000000 ] - [ -0.0010280100000000, 0.0005247900000000, 0.0009164100000000 ] - [ -0.0035178700000000, 0.0003341200000000, -0.0024494500000000 ] - [ 0.0006118200000000, 0.0006805900000000, -0.0006447200000000 ] - [ 0.0001688900000000, 0.0005529800000000, -0.0000354900000000 ] - [ -0.0015883100000000, 0.0006869700000000, -0.0004589100000000 ] - [ 0.0449643800000000, -0.0073544800000000, 0.0076611700000000 ] - [ 0.0003074200000000, 0.0009760100000000, -0.0006865400000000 ] - [ -0.0005420300000000, -0.0000421300000000, 0.0009669100000000 ] - [ -0.0002908500000000, -0.0000201700000000, 0.0003688000000000 ] - [ 0.0006258300000000, 0.0003104800000000, -0.0008706900000000 ] - [ 0.0006267600000000, 0.0001755800000000, -0.0008717800000000 ] - [ -0.0002907700000000, -0.0001561400000000, 0.0003675800000000 ] - [ -0.0005426600000000, -0.0001788400000000, 0.0009673100000000 ] - [ 0.0003038300000000, 0.0008393000000000, -0.0006857200000000 ] - [ -0.0003736100000000, -0.0004446600000000, -0.0000031500000000 ] - [ -0.0005771800000000, -0.0007385800000000, 0.0000429800000000 ] - [ -0.0006787900000000, -0.0012241600000000, 0.0001150100000000 ] - [ -0.0018820700000000, 0.0027511000000000, -0.0001399200000000 ] - [ 0.0010553900000000, -0.0001555300000000, -0.0005072500000000 ] - [ 0.0001716400000000, -0.0008605400000000, 0.0002082800000000 ] - [ -0.0000780100000000, -0.0012034000000000, 0.0005845700000000 ] - [ 0.0013991000000000, 0.0022278200000000, -0.0023880700000000 ] - [ -0.0008895600000000, 0.0040385900000000, -0.0002651700000000 ] - [ 0.0003180200000000, 0.0000800400000000, -0.0000198000000000 ] - [ 0.0004111500000000, 0.0005568500000000, -0.0000875700000000 ] - [ 0.0006149600000000, 0.0008500600000000, -0.0001343200000000 ] - [ 0.0003991900000000, 0.0035476700000000, -0.0022802700000000 ] - [ -0.0010658900000000, 0.0000905000000000, 0.0007135500000000 ] - [ -0.0008170400000000, 0.0004342900000000, 0.0003400000000000 ] - [ 0.0000667400000000, 0.0011384500000000, -0.0003744700000000 ] - [ 0.0027376000000000, 0.0007207600000000, 0.0001084700000000 ] - [ -0.0005774700000000, -0.0008975700000000, -0.0005319100000000 ] - [ 0.0003483400000000, -0.0006201100000000, -0.0000986000000000 ] - [ -0.0001240400000000, -0.0001634500000000, -0.0013686500000000 ] - [ -0.0014409300000000, -0.0000344500000000, 0.0001150400000000 ] - [ 0.0012457800000000, -0.0005390500000000, 0.0008874100000000 ] - [ -0.0007731000000000, -0.0003021800000000, -0.0000720700000000 ] - [ -0.0000919100000000, -0.0008078400000000, 0.0006455300000000 ] - [ -0.0008163400000000, 0.0009807500000000, -0.0006030200000000 ] - [ -0.0003450200000000, 0.0005254200000000, 0.0006646800000000 ] - [ -0.0012693300000000, 0.0002483700000000, 0.0002339300000000 ] - [ 0.0020504800000000, 0.0018660500000000, 0.0008743100000000 ] - [ 0.0006002500000000, 0.0003377300000000, -0.0001188000000000 ] - [ -0.0000802600000000, 0.0008431800000000, -0.0008359200000000 ] - [ 0.0019442600000000, 0.0006021700000000, 0.0001220400000000 ] - [ -0.0007482400000000, 0.0011132500000000, -0.0006480300000000 ] - [ 0.0115493200000000, 0.0093438000000000, -0.0161687600000000 ] - [ -0.0011450700000000, 0.0001254300000000, 0.0005438400000000 ] - [ -0.0002830300000000, 0.0001333500000000, 0.0010480300000000 ] - [ -0.0000316700000000, -0.0002002300000000, -0.0011998900000000 ] - [ -0.0002843300000000, -0.0000001200000000, 0.0010450100000000 ] - [ -0.0000319600000000, -0.0003356200000000, -0.0012008700000000 ] - [ 0.0114015700000000, 0.0092919400000000, -0.0163516300000000 ] - [ -0.0011453900000000, -0.0000109600000000, 0.0005449100000000 ] - [ -0.0003458900000000, -0.0008975000000000, -0.0005338700000000 ] - [ -0.0007545900000000, -0.0005043900000000, 0.0006019300000000 ] - [ -0.0012892000000000, -0.0003800400000000, 0.0002256200000000 ] - [ 0.0083086900000000, 0.0087686900000000, 0.0048780100000000 ] - [ 0.0001144200000000, -0.0013366000000000, 0.0016991100000000 ] - [ 0.0000321500000000, -0.0004914400000000, -0.0005619500000000 ] - [ 0.0019687700000000, -0.0004472500000000, 0.0009822600000000 ] - [ -0.0001727600000000, -0.0008944900000000, -0.0000876800000000 ] - [ 0.0091894900000000, 0.0098524600000000, 0.0046294700000000 ] - [ -0.0002999200000000, 0.0009147700000000, 0.0000944200000000 ] - [ 0.0002348500000000, 0.0007909400000000, 0.0004694500000000 ] - [ 0.0006427100000000, 0.0003974500000000, -0.0006649600000000 ] - [ -0.0011617100000000, 0.0004004400000000, 0.0000423600000000 ] - [ 0.0009675900000000, 0.0008481100000000, 0.0010982800000000 ] - [ -0.0009578300000000, 0.0008040200000000, -0.0004311700000000 ] - [ -0.0008699400000000, -0.0000357300000000, 0.0018249800000000 ] - [ 0.0050327200000000, -0.0057589900000000, 0.0079760300000000 ] - [ 0.0020453400000000, 0.0013173200000000, -0.0011996500000000 ] - [ 0.0003245400000000, 0.0007951600000000, -0.0001215800000000 ] - [ -0.0008449300000000, -0.0005358700000000, -0.0000448200000000 ] - [ -0.0008463600000000, -0.0013884500000000, -0.0000442000000000 ] - [ 0.0003238400000000, -0.0000576500000000, -0.0001203500000000 ] - [ 0.0020592200000000, 0.0004559500000000, -0.0012091900000000 ] - [ 0.0049248600000000, -0.0066234900000000, 0.0080031100000000 ] - [ -0.0039340500000000, -0.0025019000000000, -0.0024338400000000 ] - [ 0.0013258200000000, 0.0004161400000000, 0.0005134700000000 ] - [ 0.0005229000000000, 0.0010007800000000, -0.0006008900000000 ] - [ 0.0002330000000000, 0.0005011700000000, 0.0012089100000000 ] - [ 0.0005240200000000, 0.0001513800000000, -0.0005990400000000 ] - [ 0.0002313300000000, -0.0003497900000000, 0.0012075400000000 ] - [ -0.0039266300000000, -0.0033842000000000, -0.0024427800000000 ] - [ 0.0013252900000000, -0.0004363900000000, 0.0005131500000000 ] - [ -0.1458073500000000, -0.0130841100000000, 0.0105154900000000 ] - [ 0.0052176300000000, -0.0007333700000000, -0.0004837800000000 ] - [ 0.0010769500000000, -0.0001962900000000, -0.0020130700000000 ] - [ -0.0011946000000000, 0.0003839600000000, 0.0022699400000000 ] - [ 0.0018055100000000, -0.0013109900000000, -0.0090409600000000 ] - [ 0.0042705400000000, 0.0011888400000000, 0.0014499400000000 ] - [ 0.0017835800000000, -0.0012790000000000, -0.0090828400000000 ] - [ 0.0042676600000000, 0.0011924000000000, 0.0014464000000000 ] - [ 0.0006336300000000, -0.0014655200000000, -0.0016908300000000 ] - [ 0.0006318200000000, -0.0014854900000000, -0.0017049100000000 ] - [ 0.0000582500000000, -0.0002503500000000, 0.0003011600000000 ] - [ 0.0000579800000000, -0.0002497800000000, 0.0003018200000000 ] - [ -0.0023881800000000, -0.0026891500000000, 0.0033400400000000 ] - [ 0.0016344700000000, 0.0004177300000000, -0.0015486300000000 ] - [ 0.0016350000000000, 0.0004182000000000, -0.0015547600000000 ] - [ -0.0023975500000000, -0.0026780200000000, 0.0033329100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018211800000000, -0.0006196100000000, 0.0009129200000000 ] - [ -0.0007396500000000, 0.0001090500000000, -0.0001002800000000 ] - [ 0.0003539500000000, -0.0004764900000000, -0.0003464400000000 ] - [ 0.0013302400000000, 0.0010818400000000, 0.0003063700000000 ] - [ -0.0088940700000000, 0.0054943300000000, -0.0013720700000000 ] - [ -0.0001097400000000, -0.0004393900000000, 0.0001602600000000 ] - [ -0.0003206900000000, -0.0004780100000000, 0.0002888700000000 ] - [ -0.0003641500000000, -0.0004766600000000, 0.0004086600000000 ] - [ 0.0006520200000000, 0.0022341400000000, 0.0010822300000000 ] - [ -0.0003272700000000, 0.0006743000000000, 0.0004238200000000 ] - [ -0.0014188400000000, 0.0012558600000000, 0.0006705500000000 ] - [ 0.0011426600000000, 0.0005344800000000, 0.0016825200000000 ] - [ 0.0003185600000000, 0.0006745800000000, -0.0003605200000000 ] - [ 0.0003611300000000, 0.0006725200000000, -0.0004815300000000 ] - [ 0.0005727900000000, 0.0007129000000000, -0.0006097900000000 ] - [ -0.0080311400000000, 0.0064930000000000, -0.0020899300000000 ] - [ -0.0007647500000000, -0.0011954100000000, 0.0004467200000000 ] - [ 0.0004692600000000, -0.0003345500000000, -0.0003268200000000 ] - [ 0.0000836100000000, 0.0000322300000000, -0.0000675400000000 ] - [ -0.0003009300000000, -0.0003411300000000, -0.0001323800000000 ] - [ -0.0002986900000000, -0.0004858600000000, -0.0001373100000000 ] - [ 0.0000837000000000, -0.0001149900000000, -0.0000686300000000 ] - [ 0.0004644400000000, -0.0004815800000000, -0.0003246100000000 ] - [ -0.0007662400000000, -0.0013475300000000, 0.0004508600000000 ] - [ -0.0004818900000000, -0.0006924500000000, -0.0000738300000000 ] - [ -0.0004549200000000, -0.0006608600000000, 0.0000370300000000 ] - [ -0.0001112000000000, -0.0012404300000000, -0.0000986800000000 ] - [ 0.0000792000000000, -0.0015155200000000, 0.0001248400000000 ] - [ 0.0003459800000000, -0.0004891700000000, -0.0003294500000000 ] - [ 0.0005226700000000, -0.0005656300000000, -0.0001298700000000 ] - [ 0.0004542000000000, -0.0008704500000000, -0.0000992600000000 ] - [ 0.0000553900000000, -0.0024598700000000, 0.0009560400000000 ] - [ 0.0010649100000000, -0.0002220600000000, 0.0000000700000000 ] - [ 0.0008833300000000, 0.0000588200000000, -0.0002289700000000 ] - [ 0.0005297800000000, 0.0006420600000000, -0.0000893100000000 ] - [ 0.0005025900000000, 0.0006086500000000, -0.0002009700000000 ] - [ -0.0009445500000000, -0.0011454700000000, 0.0010646900000000 ] - [ -0.0005300100000000, 0.0004321400000000, 0.0000260600000000 ] - [ -0.0004620400000000, 0.0007372400000000, -0.0000028500000000 ] - [ -0.0006391800000000, 0.0008113600000000, -0.0002014700000000 ] - [ -0.0000025200000000, -0.0034598900000000, -0.0031846500000000 ] - [ 0.0004465900000000, -0.0005883300000000, -0.0004236900000000 ] - [ 0.0004232200000000, -0.0007851700000000, -0.0004674000000000 ] - [ 0.0003559500000000, -0.0009378800000000, -0.0003168900000000 ] - [ -0.0004049900000000, -0.0009071300000000, 0.0004556300000000 ] - [ 0.0021203300000000, -0.0026029900000000, 0.0013539600000000 ] - [ -0.0003311700000000, -0.0006101500000000, 0.0003456800000000 ] - [ -0.0004256500000000, -0.0007439600000000, 0.0004886800000000 ] - [ -0.0003275200000000, 0.0002123900000000, 0.0004514800000000 ] - [ -0.0002598000000000, 0.0003650800000000, 0.0003015600000000 ] - [ -0.0002348600000000, 0.0005622000000000, 0.0003472800000000 ] - [ -0.0006654700000000, -0.0023204800000000, -0.0024155700000000 ] - [ 0.0002556200000000, 0.0004061000000000, -0.0002810000000000 ] - [ 0.0003499200000000, 0.0005395300000000, -0.0004247900000000 ] - [ 0.0027787200000000, -0.0014407800000000, 0.0005901200000000 ] - [ 0.0002770600000000, 0.0002437300000000, -0.0003130600000000 ] - [ 0.0081503600000000, 0.0165779900000000, -0.0177574800000000 ] - [ 0.0002693600000000, 0.0001378200000000, -0.0001793000000000 ] - [ 0.0001420400000000, 0.0005352500000000, -0.0003066400000000 ] - [ -0.0000132700000000, 0.0001641700000000, 0.0003030800000000 ] - [ 0.0001428900000000, 0.0003914400000000, -0.0003109100000000 ] - [ -0.0000130800000000, 0.0000171200000000, 0.0003027100000000 ] - [ 0.0082897400000000, 0.0163409200000000, -0.0180396800000000 ] - [ 0.0002697000000000, -0.0000094100000000, -0.0001791300000000 ] - [ -0.0005636400000000, -0.0006313200000000, 0.0001666600000000 ] - [ -0.0005422800000000, -0.0005337500000000, 0.0000407300000000 ] - [ -0.0004279300000000, -0.0006414900000000, 0.0000370000000000 ] - [ 0.0083175600000000, 0.0374681000000000, 0.0170635400000000 ] - [ 0.0001700900000000, -0.0014173300000000, 0.0012443100000000 ] - [ 0.0006228300000000, -0.0007473800000000, 0.0001012800000000 ] - [ 0.0021030800000000, 0.0021335400000000, -0.0025873600000000 ] - [ 0.0005804200000000, -0.0004315200000000, -0.0001417000000000 ] - [ 0.0096783200000000, 0.0406415500000000, 0.0181294400000000 ] - [ 0.0005567600000000, 0.0006623700000000, -0.0000887800000000 ] - [ 0.0004433200000000, 0.0007686700000000, -0.0000860300000000 ] - [ 0.0004208500000000, 0.0006722400000000, 0.0000406200000000 ] - [ -0.0004040500000000, 0.0008717300000000, -0.0000158700000000 ] - [ 0.0011266100000000, 0.0034560500000000, -0.0024904500000000 ] - [ -0.0003622500000000, 0.0005564100000000, 0.0002273900000000 ] - [ -0.0008121400000000, -0.0001095200000000, 0.0013619600000000 ] - [ -0.0022847500000000, 0.0035320900000000, -0.0019395800000000 ] - [ 0.0007874700000000, 0.0003109800000000, 0.0003746000000000 ] - [ -0.0001244700000000, 0.0003268000000000, -0.0000457100000000 ] - [ -0.0001149800000000, -0.0000435600000000, 0.0002496500000000 ] - [ -0.0001178200000000, -0.0009015900000000, 0.0002500100000000 ] - [ -0.0001252100000000, -0.0005281700000000, -0.0000447300000000 ] - [ 0.0007903900000000, -0.0005552900000000, 0.0003745900000000 ] - [ -0.0023331300000000, 0.0026679900000000, -0.0019545500000000 ] - [ -0.0070225800000000, 0.0115339300000000, 0.0064078400000000 ] - [ -0.0000662300000000, 0.0003298600000000, 0.0000127400000000 ] - [ 0.0006218400000000, 0.0010123400000000, 0.0000982800000000 ] - [ 0.0001269600000000, 0.0004624500000000, -0.0001692000000000 ] - [ 0.0006250200000000, 0.0001584900000000, 0.0000996400000000 ] - [ 0.0001266900000000, -0.0003897400000000, -0.0001680200000000 ] - [ -0.0071031800000000, 0.0105052200000000, 0.0062826400000000 ] - [ -0.0000660300000000, -0.0005234500000000, 0.0000126200000000 ] - [ -0.0131158200000000, -0.1392769400000000, 0.0015234600000000 ] - [ -0.0007343500000000, -0.0001478100000000, 0.0002597600000000 ] - [ -0.0001985700000000, -0.0002079100000000, 0.0006024600000000 ] - [ 0.0003855600000000, -0.0000321300000000, -0.0004271400000000 ] - [ 0.0013179100000000, -0.0076666000000000, -0.0028088000000000 ] - [ -0.0011904700000000, -0.0006827000000000, -0.0002642800000000 ] - [ 0.0012923300000000, -0.0076495900000000, -0.0027952400000000 ] - [ -0.0011891100000000, -0.0006812200000000, -0.0002651600000000 ] - [ -0.0014516300000000, 0.0036217800000000, -0.0016203200000000 ] - [ -0.0014878400000000, 0.0036191600000000, -0.0016375000000000 ] - [ -0.0002516000000000, 0.0001894400000000, 0.0001719200000000 ] - [ -0.0002497600000000, 0.0001917300000000, 0.0001710800000000 ] - [ 0.0026819300000000, 0.0043908100000000, 0.0010054100000000 ] - [ -0.0004200200000000, 0.0003022800000000, 0.0003716700000000 ] - [ -0.0004187500000000, 0.0003008600000000, 0.0003650100000000 ] - [ 0.0026778700000000, 0.0044181700000000, 0.0009941300000000 ]- atom: 97 displacement: [ -0.0043234577976631, 0.0000000000000000, 0.0090170789434177 ] forces: - [ 0.0006703700000000, -0.0009213800000000, 0.0005407900000000 ] - [ 0.0035889700000000, 0.0001286400000000, -0.0010782400000000 ] - [ 0.0005990300000000, -0.0005956500000000, -0.0004909300000000 ] - [ -0.0015581600000000, -0.0023888000000000, -0.0033090200000000 ] - [ -0.0123388600000000, 0.0011323400000000, 0.0033247200000000 ] - [ 0.0008152400000000, -0.0008994300000000, 0.0010926500000000 ] - [ -0.0000371800000000, -0.0005738400000000, -0.0004321100000000 ] - [ -0.0014200400000000, -0.0004060400000000, -0.0005171500000000 ] - [ -0.0022361900000000, -0.0012439400000000, -0.0025642000000000 ] - [ -0.0000819900000000, 0.0005551800000000, 0.0002799800000000 ] - [ 0.0029220200000000, 0.0012734300000000, -0.0003123100000000 ] - [ -0.0000140100000000, 0.0002279600000000, 0.0013075200000000 ] - [ -0.0007430400000000, 0.0007437400000000, -0.0012911800000000 ] - [ 0.0006468600000000, 0.0005754100000000, -0.0012004300000000 ] - [ 0.0014966900000000, 0.0002518300000000, 0.0003225000000000 ] - [ -0.0113995900000000, 0.0021975300000000, 0.0025400800000000 ] - [ -0.0010301300000000, -0.0002585200000000, 0.0018455300000000 ] - [ 0.0005687000000000, 0.0002246600000000, 0.0000431900000000 ] - [ 0.0005668100000000, 0.0001441200000000, -0.0011056100000000 ] - [ -0.0003262200000000, -0.0000733300000000, -0.0008337500000000 ] - [ -0.0003255600000000, -0.0002220600000000, -0.0008332500000000 ] - [ 0.0005664800000000, -0.0000028000000000, -0.0011047800000000 ] - [ 0.0005680900000000, 0.0000804100000000, 0.0000414900000000 ] - [ -0.0010294900000000, -0.0004020800000000, 0.0018472800000000 ] - [ -0.0005891400000000, -0.0012968500000000, -0.0007699200000000 ] - [ -0.0002762900000000, -0.0008252500000000, -0.0005274200000000 ] - [ 0.0002333600000000, 0.0004268200000000, 0.0009522600000000 ] - [ -0.0009566700000000, -0.0003974800000000, 0.0008626000000000 ] - [ -0.0001599200000000, -0.0012640400000000, -0.0001629100000000 ] - [ 0.0009120900000000, -0.0004664800000000, -0.0004997500000000 ] - [ 0.0013811200000000, 0.0001193200000000, -0.0002468600000000 ] - [ -0.0005257200000000, -0.0007333700000000, 0.0005688100000000 ] - [ 0.0000287100000000, 0.0009041500000000, 0.0007366100000000 ] - [ 0.0012264300000000, 0.0017318000000000, 0.0008255600000000 ] - [ 0.0007084900000000, 0.0004783600000000, -0.0006538700000000 ] - [ 0.0003966600000000, 0.0000110900000000, -0.0008926500000000 ] - [ -0.0015241600000000, 0.0005779100000000, 0.0006944200000000 ] - [ 0.0003947800000000, 0.0014196100000000, -0.0001196500000000 ] - [ -0.0000735400000000, 0.0008374300000000, -0.0003735300000000 ] - [ -0.0011428400000000, 0.0000423800000000, -0.0000369100000000 ] - [ -0.0010154500000000, -0.0023859100000000, -0.0013046600000000 ] - [ 0.0008852300000000, -0.0003419400000000, -0.0003442700000000 ] - [ 0.0010930600000000, -0.0002835000000000, -0.0005111100000000 ] - [ -0.0002037900000000, -0.0009117100000000, -0.0004142000000000 ] - [ 0.0000176700000000, -0.0005979800000000, 0.0010827800000000 ] - [ 0.0010438600000000, -0.0022584800000000, 0.0015968700000000 ] - [ -0.0006587100000000, -0.0005469000000000, -0.0001826300000000 ] - [ -0.0003095700000000, -0.0001326500000000, -0.0004560700000000 ] - [ -0.0008846400000000, 0.0002371900000000, 0.0003578900000000 ] - [ 0.0004098600000000, 0.0008661500000000, 0.0002581500000000 ] - [ 0.0002030300000000, 0.0008089500000000, 0.0004257200000000 ] - [ -0.0016815200000000, -0.0012322200000000, -0.0005428900000000 ] - [ 0.0003711800000000, 0.0010156000000000, -0.0012241100000000 ] - [ 0.0000234200000000, 0.0006038900000000, -0.0009519500000000 ] - [ 0.0017240100000000, -0.0010969300000000, 0.0008220800000000 ] - [ 0.0006977000000000, 0.0005520400000000, 0.0003128700000000 ] - [ -0.0195536700000000, -0.0221744300000000, 0.0415176100000000 ] - [ 0.0002679700000000, -0.0000268900000000, 0.0001771100000000 ] - [ 0.0011842300000000, -0.0000942100000000, -0.0025148800000000 ] - [ -0.0001623100000000, 0.0001793000000000, -0.0001232900000000 ] - [ 0.0011906400000000, -0.0002299100000000, -0.0025277500000000 ] - [ -0.0001627900000000, 0.0000322000000000, -0.0001208000000000 ] - [ -0.0185145600000000, -0.0211294200000000, 0.0393745800000000 ] - [ 0.0002675100000000, -0.0001739800000000, 0.0001774900000000 ] - [ -0.0008073400000000, -0.0006627200000000, -0.0000971300000000 ] - [ 0.0003376300000000, -0.0009648700000000, -0.0014352500000000 ] - [ -0.0001821400000000, -0.0006440500000000, 0.0002706900000000 ] - [ -0.0007188200000000, 0.0112118100000000, 0.0101407600000000 ] - [ 0.0021603900000000, 0.0015460900000000, -0.0037900600000000 ] - [ 0.0004783300000000, -0.0006748400000000, -0.0001339600000000 ] - [ 0.0009690800000000, -0.0025368700000000, -0.0012086400000000 ] - [ 0.0006009800000000, -0.0006316100000000, 0.0000325400000000 ] - [ 0.0003320100000000, 0.0125052500000000, 0.0098633900000000 ] - [ 0.0008029900000000, 0.0006591200000000, 0.0001448200000000 ] - [ 0.0013251800000000, 0.0003346400000000, -0.0015657900000000 ] - [ 0.0001777200000000, 0.0006396900000000, -0.0002240600000000 ] - [ -0.0003834000000000, 0.0006714200000000, 0.0001591000000000 ] - [ -0.0000165400000000, -0.0012524200000000, -0.0011141400000000 ] - [ -0.0005071800000000, 0.0006286700000000, -0.0000085100000000 ] - [ 0.0011833700000000, 0.0028557800000000, -0.0036850300000000 ] - [ 0.0010703800000000, 0.0021987400000000, -0.0015623300000000 ] - [ -0.0022297500000000, -0.0006007300000000, -0.0013925800000000 ] - [ -0.0004569000000000, 0.0002345300000000, 0.0008788600000000 ] - [ 0.0016285900000000, 0.0019742000000000, 0.0024292500000000 ] - [ 0.0016436000000000, 0.0011362500000000, 0.0024468600000000 ] - [ -0.0004593300000000, -0.0006198400000000, 0.0008781400000000 ] - [ -0.0022280100000000, -0.0014596800000000, -0.0013941000000000 ] - [ 0.0010626100000000, 0.0013616900000000, -0.0015763200000000 ] - [ -0.0005384600000000, 0.0062430200000000, 0.0024225700000000 ] - [ -0.0003865300000000, 0.0005228400000000, -0.0005765000000000 ] - [ -0.0018279700000000, -0.0010565100000000, 0.0013292100000000 ] - [ 0.0003907400000000, 0.0003563300000000, 0.0005230600000000 ] - [ -0.0018190800000000, -0.0019059500000000, 0.0013294800000000 ] - [ 0.0003902200000000, -0.0004977900000000, 0.0005217400000000 ] - [ -0.0005726300000000, 0.0052800000000000, 0.0024212200000000 ] - [ -0.0003864700000000, -0.0003308900000000, -0.0005757600000000 ] - [ 0.0730278500000000, 0.0070838800000000, -0.1349103600000000 ] - [ -0.0026874800000000, 0.0005517300000000, -0.0012787600000000 ] - [ -0.0023012500000000, 0.0006289500000000, 0.0055611400000000 ] - [ 0.0025599700000000, -0.0005519000000000, 0.0009959500000000 ] - [ -0.0090750700000000, 0.0029998000000000, 0.0204668400000000 ] - [ -0.0005417000000000, -0.0002766500000000, -0.0000132300000000 ] - [ -0.0089701000000000, 0.0031799700000000, 0.0202441000000000 ] - [ -0.0005380900000000, -0.0002748600000000, -0.0000105600000000 ] - [ -0.0017892400000000, -0.0008328000000000, -0.0043388000000000 ] - [ -0.0017880100000000, -0.0008339900000000, -0.0043478300000000 ] - [ 0.0002359700000000, 0.0002660700000000, 0.0028551100000000 ] - [ 0.0002366400000000, 0.0002601500000000, 0.0028547100000000 ] - [ 0.0040449200000000, 0.0002556300000000, 0.0001757000000000 ] - [ -0.0021124000000000, -0.0005111700000000, 0.0013820900000000 ] - [ -0.0021097200000000, -0.0005157000000000, 0.0013807300000000 ] - [ 0.0040399900000000, 0.0002585000000000, 0.0001775700000000 ]