# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/606d2699-ce0d-476f-afdb-1f73ff3acdc1/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 Ba2LaI7 / P2_1/c (14) / materials id 772141](https://mdr.nims.go.jp/datasets/d551306b-ac0f-43e2-9108-f0db74d68f54) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.782536650000000, 0.000000000000000, -0.002744570000000 ] # a - [ 0.000000000000000, 17.626455709999998, 0.000000000000000 ] # b - [ -0.193697170000000, 0.000000000000000, 11.963695500000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.268912700000000, 0.778008300000000, 0.047835160000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.270025050000000, 0.440536790000000, 0.176965050000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.729974950000000, 0.940536790000000, 0.323034950000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.731087300000000, 0.278008300000000, 0.452164840000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.268912700000000, 0.721991700000000, 0.547835160000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.270025050000000, 0.059463210000000, 0.676965050000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.729974950000000, 0.559463210000000, 0.823034950000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.731087300000000, 0.221991700000000, 0.952164840000000 ] mass: 137.327000 - symbol: La # 9 coordinates: [ 0.218593740000000, 0.129127460000000, 0.220044790000000 ] mass: 138.905470 - symbol: La # 10 coordinates: [ 0.781406260000000, 0.629127460000000, 0.279955210000000 ] mass: 138.905470 - symbol: La # 11 coordinates: [ 0.218593740000000, 0.370872540000000, 0.720044790000000 ] mass: 138.905470 - symbol: La # 12 coordinates: [ 0.781406260000000, 0.870872540000000, 0.779955210000000 ] mass: 138.905470 - symbol: I # 13 coordinates: [ 0.706092570000000, 0.855206810000000, 0.038967160000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.009134820000000, 0.601896620000000, 0.063280290000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.505696220000000, 0.604225030000000, 0.075271070000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.855578710000000, 0.069665070000000, 0.119314970000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.499267160000000, 0.261959590000000, 0.197038280000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.992255190000000, 0.280477090000000, 0.206983030000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.308323000000000, 0.955470390000000, 0.206595890000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.691677000000000, 0.455470390000000, 0.293404110000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.007744810000000, 0.780477090000000, 0.293016970000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.500732840000000, 0.761959590000000, 0.302961720000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.144421290000000, 0.569665070000000, 0.380685030000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.494303780000000, 0.104225030000000, 0.424728930000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.990865180000000, 0.101896620000000, 0.436719710000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.293907430000000, 0.355206810000000, 0.461032840000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.706092570000000, 0.644793190000000, 0.538967160000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.009134820000000, 0.898103380000000, 0.563280290000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.505696220000000, 0.895774970000000, 0.575271070000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.855578710000000, 0.430334930000000, 0.619314970000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.499267160000000, 0.238040410000000, 0.697038280000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.992255190000000, 0.219522910000000, 0.706983030000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.308323000000000, 0.544529610000000, 0.706595890000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.691677000000000, 0.044529610000000, 0.793404110000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.007744810000000, 0.719522910000000, 0.793016970000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.500732840000000, 0.738040410000000, 0.802961720000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.144421290000000, 0.930334930000000, 0.880685030000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.494303780000000, 0.395774970000000, 0.924728930000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.990865180000000, 0.398103380000000, 0.936719710000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.293907430000000, 0.144793190000000, 0.961032840000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.128493543259229, 0.000000000000000, 0.002080363520836 ] # a* - [ 0.000000000000000, 0.056732902884876, 0.000000000000000 ] # b* - [ 0.000029477474082, 0.000000000000000, 0.083586690224881 ] # c*unit_cell: lattice: - [ 7.782536650000000, 0.000000000000000, -0.002744570000000 ] # a - [ 0.000000000000000, 17.626455709999998, 0.000000000000000 ] # b - [ -0.193697170000000, 0.000000000000000, 11.963695500000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.268912700000000, 0.778008300000000, 0.047835160000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.270025050000000, 0.440536790000000, 0.176965050000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.729974950000000, 0.940536790000000, 0.323034950000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.731087300000000, 0.278008300000000, 0.452164840000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.268912700000000, 0.721991700000000, 0.547835160000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.270025050000000, 0.059463210000000, 0.676965050000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.729974950000000, 0.559463210000000, 0.823034950000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.731087300000000, 0.221991700000000, 0.952164840000000 ] mass: 137.327000 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.218593740000000, 0.129127460000000, 0.220044790000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.781406260000000, 0.629127460000000, 0.279955210000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.218593740000000, 0.370872540000000, 0.720044790000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.781406260000000, 0.870872540000000, 0.779955210000000 ] mass: 138.905470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.706092570000000, 0.855206810000000, 0.038967160000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.009134820000000, 0.601896620000000, 0.063280290000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.505696220000000, 0.604225030000000, 0.075271070000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.855578710000000, 0.069665070000000, 0.119314970000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.499267160000000, 0.261959590000000, 0.197038280000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.992255190000000, 0.280477090000000, 0.206983030000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.308323000000000, 0.955470390000000, 0.206595890000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.691677000000000, 0.455470390000000, 0.293404110000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.007744810000000, 0.780477090000000, 0.293016970000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.500732840000000, 0.761959590000000, 0.302961720000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.144421290000000, 0.569665070000000, 0.380685030000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.494303780000000, 0.104225030000000, 0.424728930000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.990865180000000, 0.101896620000000, 0.436719710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.293907430000000, 0.355206810000000, 0.461032840000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.706092570000000, 0.644793190000000, 0.538967160000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.009134820000000, 0.898103380000000, 0.563280290000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.505696220000000, 0.895774970000000, 0.575271070000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.855578710000000, 0.430334930000000, 0.619314970000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.499267160000000, 0.238040410000000, 0.697038280000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.992255190000000, 0.219522910000000, 0.706983030000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.308323000000000, 0.544529610000000, 0.706595890000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.691677000000000, 0.044529610000000, 0.793404110000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.007744810000000, 0.719522910000000, 0.793016970000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.500732840000000, 0.738040410000000, 0.802961720000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.144421290000000, 0.930334930000000, 0.880685030000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.494303780000000, 0.395774970000000, 0.924728930000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.990865180000000, 0.398103380000000, 0.936719710000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.293907430000000, 0.144793190000000, 0.961032840000000 ] mass: 126.904470 reduced_to: 40supercell: lattice: - [ 15.565073300000000, 0.000000000000000, -0.005489140000000 ] # a - [ 0.000000000000000, 17.626455709999998, 0.000000000000000 ] # b - [ -0.193697170000000, 0.000000000000000, 11.963695500000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.134456350000000, 0.778008300000000, 0.047835160000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.634456350000000, 0.778008300000000, 0.047835160000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.135012525000000, 0.440536790000000, 0.176965050000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.635012525000000, 0.440536790000000, 0.176965050000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.364987475000000, 0.940536790000000, 0.323034950000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.864987475000000, 0.940536790000000, 0.323034950000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.365543650000000, 0.278008300000000, 0.452164840000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.865543650000000, 0.278008300000000, 0.452164840000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.134456350000000, 0.721991700000000, 0.547835160000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.634456350000000, 0.721991700000000, 0.547835160000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.135012525000000, 0.059463210000000, 0.676965050000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.635012525000000, 0.059463210000000, 0.676965050000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.364987475000000, 0.559463210000000, 0.823034950000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.864987475000000, 0.559463210000000, 0.823034950000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.365543650000000, 0.221991700000000, 0.952164840000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.865543650000000, 0.221991700000000, 0.952164840000000 ] mass: 137.327000 reduced_to: 15 - symbol: La # 17 coordinates: [ 0.109296870000000, 0.129127460000000, 0.220044790000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.609296870000000, 0.129127460000000, 0.220044790000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.390703130000000, 0.629127460000000, 0.279955210000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.890703130000000, 0.629127460000000, 0.279955210000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 21 coordinates: [ 0.109296870000000, 0.370872540000000, 0.720044790000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.609296870000000, 0.370872540000000, 0.720044790000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.390703130000000, 0.870872540000000, 0.779955210000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.890703130000000, 0.870872540000000, 0.779955210000000 ] mass: 138.905470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.353046285000000, 0.855206810000000, 0.038967160000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.853046285000000, 0.855206810000000, 0.038967160000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.004567410000000, 0.601896620000000, 0.063280290000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.504567410000000, 0.601896620000000, 0.063280290000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.252848110000000, 0.604225030000000, 0.075271070000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.752848110000000, 0.604225030000000, 0.075271070000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.427789355000000, 0.069665070000000, 0.119314970000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.927789355000000, 0.069665070000000, 0.119314970000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.249633580000000, 0.261959590000000, 0.197038280000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.749633580000000, 0.261959590000000, 0.197038280000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.496127595000000, 0.280477090000000, 0.206983030000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.996127595000000, 0.280477090000000, 0.206983030000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.154161500000000, 0.955470390000000, 0.206595890000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.654161500000000, 0.955470390000000, 0.206595890000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.345838500000000, 0.455470390000000, 0.293404110000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.845838500000000, 0.455470390000000, 0.293404110000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.003872405000000, 0.780477090000000, 0.293016970000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.503872405000000, 0.780477090000000, 0.293016970000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.250366420000000, 0.761959590000000, 0.302961720000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.750366420000000, 0.761959590000000, 0.302961720000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.072210645000000, 0.569665070000000, 0.380685030000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.572210645000000, 0.569665070000000, 0.380685030000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.247151890000000, 0.104225030000000, 0.424728930000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.747151890000000, 0.104225030000000, 0.424728930000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.495432590000000, 0.101896620000000, 0.436719710000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.995432590000000, 0.101896620000000, 0.436719710000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.146953715000000, 0.355206810000000, 0.461032840000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.646953715000000, 0.355206810000000, 0.461032840000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.353046285000000, 0.644793190000000, 0.538967160000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.853046285000000, 0.644793190000000, 0.538967160000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.004567410000000, 0.898103380000000, 0.563280290000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.504567410000000, 0.898103380000000, 0.563280290000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.252848110000000, 0.895774970000000, 0.575271070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.752848110000000, 0.895774970000000, 0.575271070000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.427789355000000, 0.430334930000000, 0.619314970000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.927789355000000, 0.430334930000000, 0.619314970000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 61 coordinates: [ 0.249633580000000, 0.238040410000000, 0.697038280000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.749633580000000, 0.238040410000000, 0.697038280000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.496127595000000, 0.219522910000000, 0.706983030000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.996127595000000, 0.219522910000000, 0.706983030000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 65 coordinates: [ 0.154161500000000, 0.544529610000000, 0.706595890000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.654161500000000, 0.544529610000000, 0.706595890000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.345838500000000, 0.044529610000000, 0.793404110000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.845838500000000, 0.044529610000000, 0.793404110000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.003872405000000, 0.719522910000000, 0.793016970000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.503872405000000, 0.719522910000000, 0.793016970000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.250366420000000, 0.738040410000000, 0.802961720000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.750366420000000, 0.738040410000000, 0.802961720000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 73 coordinates: [ 0.072210645000000, 0.930334930000000, 0.880685030000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.572210645000000, 0.930334930000000, 0.880685030000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.247151890000000, 0.395774970000000, 0.924728930000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 76 coordinates: [ 0.747151890000000, 0.395774970000000, 0.924728930000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 77 coordinates: [ 0.495432590000000, 0.398103380000000, 0.936719710000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.995432590000000, 0.398103380000000, 0.936719710000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.146953715000000, 0.144793190000000, 0.961032840000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.646953715000000, 0.144793190000000, 0.961032840000000 ] mass: 126.904470 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ -0.0175067400000000, 0.0008110800000000, 0.0007601200000000 ] - [ 0.0029513300000000, -0.0026255800000000, 0.0005014900000000 ] - [ -0.0022832500000000, -0.0007841200000000, -0.0035318300000000 ] - [ 0.0001227600000000, -0.0008170800000000, -0.0036131000000000 ] - [ 0.0007109100000000, 0.0005605400000000, 0.0046554200000000 ] - [ 0.0013110300000000, -0.0020236000000000, 0.0030675000000000 ] - [ -0.0006039500000000, -0.0028188900000000, -0.0003523000000000 ] - [ -0.0004014900000000, -0.0025379700000000, -0.0004765800000000 ] - [ -0.0027229300000000, 0.0025606700000000, 0.0002134000000000 ] - [ 0.0017791800000000, 0.0026388600000000, 0.0004895600000000 ] - [ -0.0016476800000000, 0.0003022100000000, -0.0030758800000000 ] - [ 0.0000967200000000, 0.0009616600000000, -0.0036925700000000 ] - [ 0.0011105700000000, -0.0004386300000000, 0.0030302000000000 ] - [ 0.0015147900000000, 0.0017824800000000, 0.0041141300000000 ] - [ -0.0006462900000000, 0.0028549700000000, -0.0004492800000000 ] - [ -0.0003034200000000, 0.0025728900000000, -0.0004881600000000 ] - [ 0.0049783100000000, 0.0066544600000000, 0.0075320900000000 ] - [ 0.0063640000000000, 0.0063357600000000, 0.0078208200000000 ] - [ -0.0037156400000000, 0.0051846000000000, -0.0068729400000000 ] - [ -0.0038844200000000, 0.0080889600000000, -0.0089231700000000 ] - [ 0.0048013000000000, -0.0065461100000000, 0.0077734700000000 ] - [ 0.0061236200000000, -0.0063581400000000, 0.0077158400000000 ] - [ -0.0037874800000000, -0.0050695400000000, -0.0110752000000000 ] - [ -0.0039783100000000, -0.0078093000000000, -0.0056664600000000 ] - [ 0.0025936400000000, 0.0021179900000000, 0.0017396300000000 ] - [ -0.0027412700000000, 0.0015045900000000, 0.0001565800000000 ] - [ 0.0006127500000000, -0.0004328700000000, -0.0024782300000000 ] - [ -0.0010740100000000, -0.0007197000000000, -0.0028302300000000 ] - [ 0.0038780800000000, -0.0018237300000000, 0.0072005300000000 ] - [ 0.0008064000000000, 0.0008658400000000, 0.0071304300000000 ] - [ -0.0019922300000000, -0.0027791200000000, -0.0018462500000000 ] - [ -0.0013335500000000, -0.0021211400000000, -0.0018471500000000 ] - [ -0.0013038900000000, -0.0128025000000000, -0.0052477000000000 ] - [ -0.0015850300000000, -0.0128947900000000, -0.0052724300000000 ] - [ -0.0000275700000000, 0.0088892600000000, 0.0054338300000000 ] - [ 0.0002784400000000, 0.0089708300000000, 0.0054665100000000 ] - [ 0.0005610800000000, 0.0011095200000000, -0.0019147100000000 ] - [ -0.0010821600000000, 0.0013812200000000, -0.0021687000000000 ] - [ 0.0005825700000000, 0.0017549600000000, 0.0019877100000000 ] - [ 0.0002364600000000, 0.0004646700000000, 0.0023176200000000 ] - [ 0.0020673800000000, 0.0084512000000000, -0.0082087500000000 ] - [ -0.0007714400000000, 0.0090528300000000, -0.0057230600000000 ] - [ 0.0043007700000000, -0.0129940900000000, 0.0089597100000000 ] - [ 0.0007758400000000, -0.0127528400000000, 0.0053536400000000 ] - [ 0.0023646000000000, -0.0025696600000000, 0.0021486600000000 ] - [ 0.0009902300000000, -0.0021588500000000, 0.0017034400000000 ] - [ -0.0011465500000000, 0.0008883600000000, -0.0071809700000000 ] - [ -0.0015911300000000, 0.0011152700000000, -0.0072312200000000 ] - [ 0.0003199100000000, -0.0010095900000000, 0.0029173400000000 ] - [ 0.0006624100000000, -0.0007726300000000, 0.0028160700000000 ] - [ 0.0007731300000000, 0.0009907300000000, -0.0006213400000000 ] - [ 0.0004305100000000, 0.0010563300000000, -0.0005583600000000 ] - [ -0.0007515700000000, -0.0007376500000000, 0.0004822100000000 ] - [ -0.0010727900000000, -0.0012080200000000, 0.0006746700000000 ] - [ -0.0002817500000000, 0.0013041300000000, -0.0030518800000000 ] - [ -0.0009959000000000, 0.0007485400000000, -0.0025753300000000 ] - [ 0.0018393500000000, -0.0014585600000000, 0.0073270400000000 ] - [ 0.0009326200000000, -0.0008722900000000, 0.0070535800000000 ] - [ -0.0018128000000000, 0.0025381100000000, -0.0017879700000000 ] - [ -0.0014127400000000, 0.0021872200000000, -0.0019092800000000 ] - [ -0.0012704800000000, 0.0128259100000000, -0.0052148000000000 ] - [ -0.0015795000000000, 0.0128726800000000, -0.0052916400000000 ] - [ 0.0000007400000000, -0.0089930800000000, 0.0054562100000000 ] - [ 0.0002174000000000, -0.0089199900000000, 0.0054055400000000 ] - [ 0.0000302600000000, -0.0008566800000000, -0.0020767100000000 ] - [ -0.0009174700000000, -0.0012038800000000, -0.0022658400000000 ] - [ 0.0008070400000000, -0.0018347000000000, 0.0023479500000000 ] - [ 0.0002247600000000, -0.0005105900000000, 0.0021340800000000 ] - [ 0.0007890200000000, -0.0086227500000000, -0.0054799800000000 ] - [ -0.0007841400000000, -0.0086759700000000, -0.0052095900000000 ] - [ 0.0041946800000000, 0.0120416500000000, 0.0019750900000000 ] - [ 0.0008150700000000, 0.0126170600000000, 0.0051583800000000 ] - [ 0.0028651500000000, 0.0007447100000000, 0.0028840700000000 ] - [ 0.0006101700000000, 0.0020241000000000, 0.0019825200000000 ] - [ -0.0011148000000000, -0.0006401600000000, -0.0070221000000000 ] - [ -0.0015835500000000, -0.0011155600000000, -0.0072434900000000 ] - [ 0.0003098400000000, 0.0010116600000000, 0.0029588500000000 ] - [ 0.0007278100000000, 0.0004496700000000, 0.0026410400000000 ] - [ 0.0008589100000000, -0.0008992200000000, -0.0004682700000000 ] - [ 0.0003863800000000, -0.0010786100000000, -0.0005435200000000 ]- atom: 1 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ 0.0182277300000000, -0.0060838800000000, 0.0000540000000000 ] - [ -0.0019754200000000, -0.0027503100000000, 0.0003676900000000 ] - [ 0.0011264200000000, -0.0007716900000000, -0.0036768500000000 ] - [ -0.0012772400000000, -0.0007404500000000, -0.0035995200000000 ] - [ 0.0004374500000000, -0.0021077100000000, 0.0025594200000000 ] - [ -0.0001491200000000, 0.0004716600000000, 0.0041509800000000 ] - [ -0.0003793900000000, -0.0025521200000000, -0.0005145200000000 ] - [ -0.0005755800000000, -0.0028319400000000, -0.0003885900000000 ] - [ 0.0036978800000000, 0.0028062600000000, 0.0006567200000000 ] - [ -0.0007951200000000, 0.0027277800000000, 0.0003814000000000 ] - [ 0.0004856300000000, 0.0012504400000000, -0.0041296200000000 ] - [ -0.0012489100000000, 0.0005963000000000, -0.0035169200000000 ] - [ 0.0000419800000000, 0.0019872300000000, 0.0041780600000000 ] - [ -0.0003572000000000, -0.0002308900000000, 0.0030951600000000 ] - [ -0.0003367800000000, 0.0025186400000000, -0.0004216700000000 ] - [ -0.0006766400000000, 0.0027964900000000, -0.0003843900000000 ] - [ 0.0061787000000000, 0.0061944800000000, 0.0079352400000000 ] - [ 0.0047799000000000, 0.0065460500000000, 0.0076279200000000 ] - [ -0.0074244000000000, 0.0076829400000000, -0.0085649200000000 ] - [ -0.0072507900000000, 0.0047867300000000, -0.0065250000000000 ] - [ 0.0063428500000000, -0.0063276700000000, 0.0076790000000000 ] - [ 0.0050309600000000, -0.0065101700000000, 0.0077428400000000 ] - [ -0.0073641100000000, -0.0078011300000000, -0.0043947400000000 ] - [ -0.0071608400000000, -0.0050562700000000, -0.0098103600000000 ] - [ -0.0035508300000000, 0.0000472300000000, -0.0005933900000000 ] - [ 0.0015674200000000, 0.0005578200000000, 0.0010055300000000 ] - [ -0.0016610100000000, -0.0013741300000000, -0.0032978800000000 ] - [ 0.0000681100000000, -0.0010227600000000, -0.0029548900000000 ] - [ -0.0010703900000000, 0.0037340600000000, 0.0072726000000000 ] - [ 0.0019610700000000, 0.0011254300000000, 0.0073305200000000 ] - [ -0.0012192300000000, -0.0019068100000000, -0.0018748000000000 ] - [ -0.0018780800000000, -0.0025617800000000, -0.0018753200000000 ] - [ -0.0015869600000000, -0.0128756300000000, -0.0053049200000000 ] - [ -0.0013087000000000, -0.0127832400000000, -0.0052793100000000 ] - [ 0.0002596100000000, 0.0089556700000000, 0.0054614600000000 ] - [ -0.0000459900000000, 0.0088740300000000, 0.0054290800000000 ] - [ -0.0016346400000000, 0.0010965500000000, -0.0025124400000000 ] - [ 0.0000068200000000, 0.0008162600000000, -0.0022599100000000 ] - [ 0.0004935800000000, 0.0004489500000000, 0.0024381900000000 ] - [ 0.0008361500000000, 0.0017335300000000, 0.0021081500000000 ] - [ -0.0023513400000000, 0.0093866000000000, -0.0025893800000000 ] - [ 0.0005349200000000, 0.0087910300000000, -0.0051765100000000 ] - [ -0.0013679400000000, -0.0126952500000000, 0.0016691900000000 ] - [ 0.0021151200000000, -0.0129251500000000, 0.0051962400000000 ] - [ 0.0008426700000000, -0.0021078900000000, 0.0015728400000000 ] - [ 0.0022155300000000, -0.0025202000000000, 0.0020169900000000 ] - [ -0.0016222200000000, 0.0011031400000000, -0.0072801200000000 ] - [ -0.0011800900000000, 0.0008747700000000, -0.0072311800000000 ] - [ 0.0006846400000000, -0.0007384300000000, 0.0028656800000000 ] - [ 0.0003418500000000, -0.0009726600000000, 0.0029681500000000 ] - [ 0.0004214800000000, 0.0010792100000000, -0.0005383700000000 ] - [ 0.0007631300000000, 0.0010137500000000, -0.0006026100000000 ] - [ -0.0004384900000000, -0.0013346600000000, 0.0006651100000000 ] - [ -0.0001222100000000, -0.0008635200000000, 0.0004750300000000 ] - [ -0.0007232900000000, 0.0004420300000000, -0.0027347300000000 ] - [ -0.0000123200000000, 0.0009965600000000, -0.0032062100000000 ] - [ 0.0009342200000000, -0.0005329700000000, 0.0071376900000000 ] - [ 0.0018364300000000, -0.0011179600000000, 0.0074075800000000 ] - [ -0.0014007200000000, 0.0021454000000000, -0.0019339500000000 ] - [ -0.0018010100000000, 0.0024946800000000, -0.0018128300000000 ] - [ -0.0016178600000000, 0.0128462400000000, -0.0053365300000000 ] - [ -0.0013110500000000, 0.0128013000000000, -0.0052622900000000 ] - [ 0.0002306600000000, -0.0088545800000000, 0.0054379100000000 ] - [ 0.0000146000000000, -0.0089274100000000, 0.0054877200000000 ] - [ -0.0011006500000000, -0.0013348900000000, -0.0023486800000000 ] - [ -0.0001558700000000, -0.0009868600000000, -0.0021606900000000 ] - [ 0.0002687800000000, -0.0003766400000000, 0.0020788600000000 ] - [ 0.0008447400000000, -0.0016902900000000, 0.0022909700000000 ] - [ -0.0010455300000000, -0.0092336400000000, -0.0054526500000000 ] - [ 0.0005482500000000, -0.0091648500000000, -0.0056811900000000 ] - [ -0.0012532200000000, 0.0136225500000000, 0.0084928900000000 ] - [ 0.0020752000000000, 0.0130615200000000, 0.0053960300000000 ] - [ 0.0003499600000000, 0.0039456600000000, 0.0008236300000000 ] - [ 0.0025961300000000, 0.0026555200000000, 0.0017390700000000 ] - [ -0.0016519700000000, -0.0013474800000000, -0.0074349600000000 ] - [ -0.0011869900000000, -0.0008722800000000, -0.0072145400000000 ] - [ 0.0006921700000000, 0.0007376600000000, 0.0028293800000000 ] - [ 0.0002766300000000, 0.0012992200000000, 0.0031440700000000 ] - [ 0.0003358400000000, -0.0011718500000000, -0.0006848400000000 ] - [ 0.0008049600000000, -0.0009932900000000, -0.0006067800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039172200000000, -0.0254598500000000, 0.0029804500000000 ] - [ 0.0005361700000000, -0.0037724600000000, 0.0006037200000000 ] - [ -0.0003783700000000, 0.0016963300000000, -0.0043452200000000 ] - [ -0.0005389200000000, -0.0001809600000000, -0.0036505000000000 ] - [ 0.0018172200000000, -0.0015782500000000, 0.0045570800000000 ] - [ -0.0000668000000000, -0.0012792900000000, 0.0039160200000000 ] - [ -0.0003416700000000, -0.0017871300000000, -0.0004414700000000 ] - [ -0.0006205100000000, -0.0019728100000000, -0.0003905800000000 ] - [ 0.0005994100000000, 0.0018374400000000, 0.0004705300000000 ] - [ 0.0005202700000000, 0.0021675500000000, 0.0003023600000000 ] - [ -0.0000146600000000, 0.0019683400000000, -0.0045694100000000 ] - [ -0.0007103500000000, 0.0009619400000000, -0.0036904300000000 ] - [ -0.0002577200000000, 0.0010198300000000, 0.0050033600000000 ] - [ 0.0014933800000000, 0.0010140500000000, 0.0047715800000000 ] - [ -0.0003099500000000, 0.0034525400000000, -0.0005284700000000 ] - [ -0.0005938600000000, 0.0035668800000000, -0.0005787300000000 ] - [ 0.0047775600000000, 0.0103085800000000, 0.0077838900000000 ] - [ 0.0057605400000000, 0.0069220300000000, 0.0077492900000000 ] - [ -0.0075288500000000, 0.0053163900000000, -0.0099970400000000 ] - [ -0.0039426400000000, 0.0050201400000000, -0.0102470400000000 ] - [ 0.0056332500000000, -0.0052857100000000, 0.0081662700000000 ] - [ 0.0054663800000000, -0.0059079200000000, 0.0078479200000000 ] - [ -0.0055062700000000, -0.0077158100000000, -0.0093384500000000 ] - [ -0.0080158100000000, -0.0093011300000000, -0.0092052700000000 ] - [ -0.0000100600000000, 0.0024631800000000, 0.0012582400000000 ] - [ 0.0002557300000000, 0.0014554600000000, 0.0005039100000000 ] - [ -0.0000984600000000, 0.0014924000000000, -0.0020613900000000 ] - [ 0.0001154200000000, -0.0006678000000000, -0.0029509400000000 ] - [ -0.0007635800000000, 0.0061025600000000, 0.0076539300000000 ] - [ 0.0008579500000000, 0.0011846500000000, 0.0072568000000000 ] - [ -0.0018809500000000, -0.0025945400000000, -0.0018234800000000 ] - [ -0.0012119500000000, -0.0026682200000000, -0.0017464900000000 ] - [ -0.0016780200000000, -0.0135488000000000, -0.0052739500000000 ] - [ -0.0014359400000000, -0.0131049400000000, -0.0052928100000000 ] - [ 0.0001172200000000, 0.0086133400000000, 0.0054271300000000 ] - [ 0.0003374700000000, 0.0080006600000000, 0.0054808400000000 ] - [ -0.0004094400000000, 0.0026868700000000, -0.0008340600000000 ] - [ -0.0004601500000000, 0.0011418100000000, -0.0022320300000000 ] - [ 0.0007785600000000, 0.0002962800000000, 0.0026636100000000 ] - [ 0.0002715100000000, 0.0006133900000000, 0.0023579200000000 ] - [ -0.0000346400000000, 0.0102761400000000, -0.0052132500000000 ] - [ 0.0000116100000000, 0.0095908500000000, -0.0056592400000000 ] - [ 0.0011780800000000, -0.0116655000000000, 0.0050522200000000 ] - [ 0.0013038100000000, -0.0123374300000000, 0.0052373600000000 ] - [ 0.0014422800000000, -0.0020714500000000, 0.0023032200000000 ] - [ 0.0019204700000000, -0.0023047600000000, 0.0020158100000000 ] - [ -0.0017901900000000, 0.0004021900000000, -0.0076217400000000 ] - [ -0.0013444100000000, 0.0008953600000000, -0.0072147100000000 ] - [ 0.0004407000000000, -0.0009993500000000, 0.0028911600000000 ] - [ 0.0008451400000000, -0.0011623600000000, 0.0026381300000000 ] - [ 0.0006259900000000, 0.0007830400000000, -0.0005449000000000 ] - [ 0.0006171500000000, 0.0008975900000000, -0.0005489100000000 ] - [ -0.0006504800000000, -0.0008835800000000, 0.0007300900000000 ] - [ -0.0007893900000000, -0.0009036500000000, 0.0008476400000000 ] - [ -0.0003209300000000, 0.0014119200000000, -0.0021471500000000 ] - [ -0.0006273500000000, 0.0010346300000000, -0.0028968700000000 ] - [ 0.0012910000000000, -0.0003973000000000, 0.0073086600000000 ] - [ 0.0015849300000000, -0.0008840700000000, 0.0074322100000000 ] - [ -0.0014877400000000, 0.0020537500000000, -0.0019835000000000 ] - [ -0.0016287500000000, 0.0020837600000000, -0.0020076200000000 ] - [ -0.0014014400000000, 0.0122961900000000, -0.0053503600000000 ] - [ -0.0013503300000000, 0.0125647500000000, -0.0052648900000000 ] - [ 0.0000626900000000, -0.0092111400000000, 0.0054601000000000 ] - [ 0.0000846600000000, -0.0094944100000000, 0.0054095700000000 ] - [ -0.0005943800000000, -0.0013621600000000, -0.0023255300000000 ] - [ -0.0006703100000000, -0.0011175300000000, -0.0022396200000000 ] - [ 0.0002395600000000, -0.0011031900000000, 0.0022958200000000 ] - [ 0.0010141400000000, -0.0012811200000000, 0.0023709500000000 ] - [ -0.0001048400000000, -0.0070063400000000, -0.0050091700000000 ] - [ -0.0001050100000000, -0.0085007200000000, -0.0053587300000000 ] - [ 0.0007041600000000, 0.0144459900000000, 0.0069628500000000 ] - [ 0.0015613200000000, 0.0134623500000000, 0.0053211900000000 ] - [ 0.0007428800000000, 0.0102168800000000, -0.0021222500000000 ] - [ 0.0014990100000000, 0.0023948600000000, 0.0019724200000000 ] - [ -0.0013981300000000, -0.0016074300000000, -0.0074903500000000 ] - [ -0.0014259400000000, -0.0012084400000000, -0.0072677600000000 ] - [ 0.0005626100000000, 0.0006603000000000, 0.0028623300000000 ] - [ 0.0004971300000000, 0.0002671900000000, 0.0026047100000000 ] - [ 0.0004082700000000, -0.0015660000000000, -0.0004003900000000 ] - [ 0.0006063300000000, -0.0011468500000000, -0.0006066400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029438900000000, 0.0200113100000000, -0.0020438400000000 ] - [ 0.0004512000000000, -0.0016032800000000, 0.0002511700000000 ] - [ -0.0007508200000000, -0.0032362900000000, -0.0028676200000000 ] - [ -0.0005941600000000, -0.0013556000000000, -0.0035633700000000 ] - [ -0.0006776800000000, 0.0000338800000000, 0.0026525300000000 ] - [ 0.0012010200000000, -0.0002623000000000, 0.0032970200000000 ] - [ -0.0006492500000000, -0.0035872800000000, -0.0004131400000000 ] - [ -0.0003704000000000, -0.0034021700000000, -0.0004621200000000 ] - [ 0.0003948800000000, 0.0035377000000000, 0.0003844500000000 ] - [ 0.0004724100000000, 0.0032051200000000, 0.0005540900000000 ] - [ -0.0011205800000000, -0.0004283600000000, -0.0026392400000000 ] - [ -0.0004220700000000, 0.0005750800000000, -0.0035190400000000 ] - [ 0.0013923100000000, 0.0005181700000000, 0.0022029200000000 ] - [ -0.0003618200000000, 0.0005253700000000, 0.0024331900000000 ] - [ -0.0006830000000000, 0.0019239700000000, -0.0003290800000000 ] - [ -0.0004040700000000, 0.0018060300000000, -0.0002796800000000 ] - [ 0.0064302600000000, 0.0026038100000000, 0.0077209400000000 ] - [ 0.0054437300000000, 0.0059746300000000, 0.0077483200000000 ] - [ -0.0036757800000000, 0.0075873400000000, -0.0054864100000000 ] - [ -0.0072616800000000, 0.0078879400000000, -0.0052479900000000 ] - [ 0.0055703300000000, -0.0076019400000000, 0.0073438600000000 ] - [ 0.0057349700000000, -0.0069811900000000, 0.0076640100000000 ] - [ -0.0057041400000000, -0.0051943900000000, -0.0061512800000000 ] - [ -0.0031966000000000, -0.0036032200000000, -0.0063029100000000 ] - [ -0.0011521400000000, -0.0003770700000000, -0.0000711700000000 ] - [ -0.0014578800000000, 0.0006220000000000, 0.0006838800000000 ] - [ -0.0010056200000000, -0.0033837700000000, -0.0037055800000000 ] - [ -0.0011268300000000, -0.0010829300000000, -0.0028256100000000 ] - [ 0.0036833600000000, -0.0043369700000000, 0.0068311300000000 ] - [ 0.0019157000000000, 0.0008060600000000, 0.0072041600000000 ] - [ -0.0013640700000000, -0.0021056500000000, -0.0019236000000000 ] - [ -0.0020280500000000, -0.0020334400000000, -0.0020007500000000 ] - [ -0.0011949400000000, -0.0121053300000000, -0.0052829700000000 ] - [ -0.0014353000000000, -0.0125465800000000, -0.0052632800000000 ] - [ 0.0001087400000000, 0.0092423200000000, 0.0054703300000000 ] - [ -0.0001094700000000, 0.0098535600000000, 0.0054163100000000 ] - [ -0.0006533700000000, -0.0003472900000000, -0.0035024800000000 ] - [ -0.0006147400000000, 0.0010266000000000, -0.0022037600000000 ] - [ 0.0002947100000000, 0.0018721200000000, 0.0017726200000000 ] - [ 0.0008025800000000, 0.0015548300000000, 0.0020777900000000 ] - [ -0.0001818300000000, 0.0075734500000000, -0.0057035000000000 ] - [ -0.0002371900000000, 0.0082630100000000, -0.0052382900000000 ] - [ 0.0016927800000000, -0.0139853500000000, 0.0054890200000000 ] - [ 0.0015680400000000, -0.0133163800000000, 0.0053180800000000 ] - [ 0.0018014300000000, -0.0026298300000000, 0.0014403100000000 ] - [ 0.0013220100000000, -0.0023944700000000, 0.0017307100000000 ] - [ -0.0009808500000000, 0.0015886800000000, -0.0068425500000000 ] - [ -0.0014246600000000, 0.0010961100000000, -0.0072460100000000 ] - [ 0.0005667900000000, -0.0007519400000000, 0.0028844200000000 ] - [ 0.0001653300000000, -0.0005894800000000, 0.0031355100000000 ] - [ 0.0005758600000000, 0.0012900800000000, -0.0006474200000000 ] - [ 0.0005846300000000, 0.0011760000000000, -0.0006434200000000 ] - [ -0.0005470500000000, -0.0011938600000000, 0.0004571600000000 ] - [ -0.0004127500000000, -0.0011717700000000, 0.0003376900000000 ] - [ -0.0006857500000000, 0.0003403800000000, -0.0036239000000000 ] - [ -0.0003817300000000, 0.0007169000000000, -0.0028799300000000 ] - [ 0.0014792000000000, -0.0015918800000000, 0.0071539800000000 ] - [ 0.0011868400000000, -0.0011078000000000, 0.0070307700000000 ] - [ -0.0017575200000000, 0.0026468300000000, -0.0017640000000000 ] - [ -0.0016166800000000, 0.0026162900000000, -0.0017401600000000 ] - [ -0.0014692300000000, 0.0133530600000000, -0.0052057300000000 ] - [ -0.0015194600000000, 0.0130853000000000, -0.0052925000000000 ] - [ 0.0001624000000000, -0.0086461400000000, 0.0054360000000000 ] - [ 0.0001415700000000, -0.0083632300000000, 0.0054862200000000 ] - [ -0.0004787000000000, -0.0008066200000000, -0.0021082600000000 ] - [ -0.0004020900000000, -0.0010484700000000, -0.0021957000000000 ] - [ 0.0008325600000000, -0.0010664400000000, 0.0021401200000000 ] - [ 0.0000590000000000, -0.0008878900000000, 0.0020647500000000 ] - [ -0.0001317600000000, -0.0108471000000000, -0.0058974400000000 ] - [ -0.0001204200000000, -0.0093546000000000, -0.0055370700000000 ] - [ 0.0021666400000000, 0.0112236400000000, 0.0036029400000000 ] - [ 0.0013113500000000, 0.0121905900000000, 0.0052353200000000 ] - [ 0.0024169500000000, -0.0052786600000000, 0.0056660000000000 ] - [ 0.0017465600000000, 0.0023058500000000, 0.0017737100000000 ] - [ -0.0013711900000000, -0.0003828700000000, -0.0069686800000000 ] - [ -0.0013435300000000, -0.0007814900000000, -0.0071919100000000 ] - [ 0.0004450200000000, 0.0010919500000000, 0.0029154300000000 ] - [ 0.0005117900000000, 0.0014849800000000, 0.0031720300000000 ] - [ 0.0007929200000000, -0.0005121400000000, -0.0007862300000000 ] - [ 0.0005949000000000, -0.0009275000000000, -0.0005812800000000 ]- atom: 1 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0010338200000000, -0.0003054400000000, -0.0281271800000000 ] - [ 0.0004783200000000, -0.0025332600000000, -0.0003104500000000 ] - [ -0.0005987500000000, -0.0011358200000000, -0.0037662300000000 ] - [ -0.0006283900000000, -0.0008633200000000, -0.0037465100000000 ] - [ 0.0018489700000000, 0.0002322600000000, 0.0039231700000000 ] - [ -0.0004030800000000, 0.0004072900000000, 0.0039176600000000 ] - [ -0.0003717500000000, -0.0026920800000000, -0.0003163800000000 ] - [ -0.0004979500000000, -0.0027468000000000, -0.0002645000000000 ] - [ 0.0002858500000000, 0.0026660700000000, 0.0049011100000000 ] - [ 0.0004848500000000, 0.0028352200000000, 0.0011258900000000 ] - [ -0.0010250800000000, -0.0002193400000000, -0.0024717300000000 ] - [ -0.0004420300000000, 0.0006118100000000, -0.0034588800000000 ] - [ 0.0000193700000000, 0.0020569600000000, 0.0031759300000000 ] - [ 0.0011818200000000, 0.0019229500000000, 0.0031594500000000 ] - [ -0.0004642100000000, 0.0026080500000000, -0.0005789100000000 ] - [ -0.0005044400000000, 0.0025610500000000, -0.0006806600000000 ] - [ 0.0049063300000000, 0.0082611200000000, 0.0074966800000000 ] - [ 0.0056008100000000, 0.0064454800000000, 0.0077028800000000 ] - [ -0.0037261600000000, 0.0043411500000000, -0.0079029700000000 ] - [ -0.0073447000000000, 0.0038223600000000, -0.0079294300000000 ] - [ 0.0056800900000000, -0.0059813400000000, 0.0077396300000000 ] - [ 0.0056522800000000, -0.0064207700000000, 0.0078367600000000 ] - [ -0.0076713500000000, -0.0085355700000000, -0.0075765900000000 ] - [ -0.0023988600000000, -0.0078832800000000, -0.0066885900000000 ] - [ -0.0003754800000000, 0.0010793200000000, 0.0024231100000000 ] - [ -0.0009459400000000, 0.0010108200000000, 0.0016696000000000 ] - [ -0.0005958400000000, -0.0007386600000000, -0.0016564800000000 ] - [ -0.0006879700000000, -0.0008720700000000, -0.0025472000000000 ] - [ 0.0013565400000000, 0.0012865200000000, 0.0083174700000000 ] - [ 0.0015340700000000, 0.0010103700000000, 0.0075478300000000 ] - [ -0.0016921200000000, -0.0023877700000000, -0.0017818300000000 ] - [ -0.0013513300000000, -0.0024473200000000, -0.0016256400000000 ] - [ -0.0015473700000000, -0.0128955800000000, -0.0051822200000000 ] - [ -0.0014153500000000, -0.0127972200000000, -0.0052574300000000 ] - [ 0.0000996800000000, 0.0089294900000000, 0.0054717800000000 ] - [ 0.0003244100000000, 0.0086831000000000, 0.0054918800000000 ] - [ -0.0003851500000000, 0.0017023900000000, -0.0008298200000000 ] - [ -0.0005454600000000, 0.0010896700000000, -0.0021415600000000 ] - [ 0.0006042400000000, 0.0013105900000000, 0.0022256600000000 ] - [ 0.0006868500000000, 0.0014969900000000, 0.0021925700000000 ] - [ -0.0023479800000000, 0.0098331500000000, -0.0011195100000000 ] - [ -0.0005995300000000, 0.0087340800000000, -0.0051833200000000 ] - [ 0.0048160900000000, -0.0127442300000000, 0.0125121100000000 ] - [ 0.0019689700000000, -0.0127941300000000, 0.0052946800000000 ] - [ 0.0016798000000000, -0.0019848700000000, 0.0018152400000000 ] - [ 0.0013615900000000, -0.0023008400000000, 0.0017344500000000 ] - [ -0.0014456900000000, 0.0008624400000000, -0.0076944700000000 ] - [ -0.0013131200000000, 0.0009447400000000, -0.0073367700000000 ] - [ 0.0004167700000000, -0.0008949200000000, 0.0027871700000000 ] - [ 0.0006202500000000, -0.0008779700000000, 0.0025674800000000 ] - [ 0.0005911200000000, 0.0010484900000000, -0.0007949200000000 ] - [ 0.0006025200000000, 0.0010416100000000, -0.0006777500000000 ] - [ -0.0005762800000000, -0.0008756000000000, -0.0009088000000000 ] - [ -0.0005588100000000, -0.0010747900000000, -0.0004907100000000 ] - [ -0.0004465700000000, 0.0008719500000000, -0.0040194100000000 ] - [ -0.0004346500000000, 0.0008904600000000, -0.0032124600000000 ] - [ 0.0014168200000000, -0.0008771600000000, 0.0062136800000000 ] - [ 0.0012022700000000, -0.0009526600000000, 0.0067929400000000 ] - [ -0.0016091500000000, 0.0023037200000000, -0.0019678400000000 ] - [ -0.0016408700000000, 0.0022594400000000, -0.0019810600000000 ] - [ -0.0014064700000000, 0.0129141500000000, -0.0053272000000000 ] - [ -0.0014702200000000, 0.0129323800000000, -0.0053148700000000 ] - [ 0.0001163800000000, -0.0088393700000000, 0.0054165800000000 ] - [ 0.0000782900000000, -0.0088368500000000, 0.0054123700000000 ] - [ -0.0005405400000000, -0.0017229200000000, -0.0023091600000000 ] - [ -0.0005673000000000, -0.0011946200000000, -0.0022820200000000 ] - [ 0.0005936400000000, -0.0007693700000000, 0.0022150800000000 ] - [ 0.0000840400000000, -0.0005024400000000, 0.0021735900000000 ] - [ -0.0001943900000000, -0.0083785800000000, -0.0048220300000000 ] - [ 0.0003582100000000, -0.0090383900000000, -0.0055154300000000 ] - [ -0.0015095500000000, 0.0146744800000000, 0.0111953700000000 ] - [ 0.0009603900000000, 0.0127356200000000, 0.0054266800000000 ] - [ 0.0024170400000000, -0.0025395800000000, 0.0046047400000000 ] - [ 0.0017942100000000, 0.0023603900000000, 0.0020108700000000 ] - [ -0.0013616300000000, -0.0009268000000000, -0.0070082400000000 ] - [ -0.0014431900000000, -0.0010812800000000, -0.0071726700000000 ] - [ 0.0005528800000000, 0.0008125900000000, 0.0029065200000000 ] - [ 0.0004995500000000, 0.0009538300000000, 0.0030430200000000 ] - [ 0.0006384700000000, -0.0008835800000000, -0.0000075200000000 ] - [ 0.0005371200000000, -0.0009980000000000, -0.0004543500000000 ]- atom: 1 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ -0.0001931800000000, -0.0052163800000000, 0.0288995300000000 ] - [ 0.0004622700000000, -0.0028832800000000, 0.0011982700000000 ] - [ -0.0005779400000000, -0.0003925400000000, -0.0035051500000000 ] - [ -0.0005527200000000, -0.0006690300000000, -0.0035217900000000 ] - [ -0.0006664200000000, -0.0017600000000000, 0.0033401700000000 ] - [ 0.0015825800000000, -0.0019385700000000, 0.0033508900000000 ] - [ -0.0005733600000000, -0.0027241300000000, -0.0005728100000000 ] - [ -0.0004448200000000, -0.0026711200000000, -0.0006223700000000 ] - [ 0.0006603900000000, 0.0027469000000000, -0.0040157600000000 ] - [ 0.0004580200000000, 0.0025803000000000, -0.0002395400000000 ] - [ -0.0001574800000000, 0.0017546600000000, -0.0047927000000000 ] - [ -0.0007382700000000, 0.0009226400000000, -0.0038060300000000 ] - [ 0.0011635800000000, -0.0005282100000000, 0.0040975000000000 ] - [ -0.0000026600000000, -0.0003928100000000, 0.0041122400000000 ] - [ -0.0004808000000000, 0.0028094200000000, -0.0003069600000000 ] - [ -0.0004380500000000, 0.0028540400000000, -0.0002056600000000 ] - [ 0.0062893100000000, 0.0046175900000000, 0.0080903500000000 ] - [ 0.0055800600000000, 0.0064529300000000, 0.0078689100000000 ] - [ -0.0074592900000000, 0.0085451100000000, -0.0076845600000000 ] - [ -0.0038425900000000, 0.0090590500000000, -0.0076612000000000 ] - [ 0.0055096400000000, -0.0069161800000000, 0.0078337600000000 ] - [ 0.0055394100000000, -0.0064634700000000, 0.0077420800000000 ] - [ -0.0035133800000000, -0.0043480900000000, -0.0079921400000000 ] - [ -0.0088022700000000, -0.0050019700000000, -0.0088904700000000 ] - [ -0.0008154200000000, 0.0009846100000000, -0.0012446700000000 ] - [ -0.0002438500000000, 0.0010556700000000, -0.0004877600000000 ] - [ -0.0004241000000000, -0.0009815500000000, -0.0040733200000000 ] - [ -0.0003297900000000, -0.0008534700000000, -0.0031852500000000 ] - [ 0.0014192200000000, 0.0007278500000000, 0.0061700100000000 ] - [ 0.0012407400000000, 0.0009949200000000, 0.0069325900000000 ] - [ -0.0015421000000000, -0.0022987100000000, -0.0019751700000000 ] - [ -0.0018844800000000, -0.0022401100000000, -0.0021337700000000 ] - [ -0.0013295700000000, -0.0127741500000000, -0.0053812900000000 ] - [ -0.0014621800000000, -0.0128712100000000, -0.0053045900000000 ] - [ 0.0001341900000000, 0.0088919700000000, 0.0054218200000000 ] - [ -0.0000930200000000, 0.0091409200000000, 0.0054016000000000 ] - [ -0.0006970900000000, 0.0005435200000000, -0.0035865800000000 ] - [ -0.0005438900000000, 0.0010887600000000, -0.0023035300000000 ] - [ 0.0004860500000000, 0.0008686600000000, 0.0022218800000000 ] - [ 0.0004018800000000, 0.0006842700000000, 0.0022533200000000 ] - [ 0.0019670800000000, 0.0079927600000000, -0.0095758300000000 ] - [ 0.0003623900000000, 0.0090889100000000, -0.0057069800000000 ] - [ -0.0017568300000000, -0.0129482300000000, -0.0016681200000000 ] - [ 0.0009107100000000, -0.0128727000000000, 0.0052683200000000 ] - [ 0.0015564800000000, -0.0026943600000000, 0.0019471700000000 ] - [ 0.0018717500000000, -0.0023830500000000, 0.0020252300000000 ] - [ -0.0013278200000000, 0.0011439800000000, -0.0067855000000000 ] - [ -0.0014606500000000, 0.0010603200000000, -0.0071420200000000 ] - [ 0.0006007800000000, -0.0008341100000000, 0.0029470000000000 ] - [ 0.0003963900000000, -0.0008502900000000, 0.0031671500000000 ] - [ 0.0005938300000000, 0.0010161000000000, -0.0003878600000000 ] - [ 0.0005829000000000, 0.0010230400000000, -0.0005056200000000 ] - [ -0.0006096200000000, -0.0011918200000000, 0.0020928800000000 ] - [ -0.0006282500000000, -0.0009917700000000, 0.0016796500000000 ] - [ -0.0005701900000000, 0.0008547000000000, -0.0017118600000000 ] - [ -0.0005849900000000, 0.0008376600000000, -0.0025221000000000 ] - [ 0.0013569900000000, -0.0011306800000000, 0.0082688700000000 ] - [ 0.0015750300000000, -0.0010522200000000, 0.0076897000000000 ] - [ -0.0016232400000000, 0.0023821500000000, -0.0017890400000000 ] - [ -0.0015943100000000, 0.0024268300000000, -0.0017758100000000 ] - [ -0.0014734300000000, 0.0127553300000000, -0.0052339400000000 ] - [ -0.0014080500000000, 0.0127362800000000, -0.0052491000000000 ] - [ 0.0001174100000000, -0.0089830900000000, 0.0054750600000000 ] - [ 0.0001561100000000, -0.0089837100000000, 0.0054789500000000 ] - [ -0.0005484800000000, -0.0004526700000000, -0.0021345700000000 ] - [ -0.0005206600000000, -0.0009887700000000, -0.0021611900000000 ] - [ 0.0004943300000000, -0.0014150400000000, 0.0022287500000000 ] - [ 0.0010028700000000, -0.0016806200000000, 0.0022705000000000 ] - [ -0.0000941400000000, -0.0094720600000000, -0.0061652200000000 ] - [ -0.0005951100000000, -0.0087835600000000, -0.0053756900000000 ] - [ 0.0045585900000000, 0.0109317900000000, -0.0008762700000000 ] - [ 0.0019216700000000, 0.0129331700000000, 0.0051364200000000 ] - [ 0.0007722900000000, 0.0073613100000000, -0.0009178000000000 ] - [ 0.0014424700000000, 0.0023259900000000, 0.0017480900000000 ] - [ -0.0014146100000000, -0.0010781000000000, -0.0074737400000000 ] - [ -0.0013339000000000, -0.0009212700000000, -0.0073096800000000 ] - [ 0.0004673000000000, 0.0009159700000000, 0.0028254500000000 ] - [ 0.0005201700000000, 0.0007748800000000, 0.0026879900000000 ] - [ 0.0005487400000000, -0.0011839900000000, -0.0011803800000000 ] - [ 0.0006494000000000, -0.0010678800000000, -0.0007307600000000 ]- atom: 3 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ -0.0012333700000000, -0.0025193500000000, 0.0004255700000000 ] - [ 0.0011730100000000, -0.0026772100000000, 0.0004365800000000 ] - [ -0.0223553400000000, -0.0015912400000000, -0.0032935900000000 ] - [ 0.0015018600000000, -0.0008067300000000, -0.0035190300000000 ] - [ 0.0005381200000000, -0.0007075100000000, 0.0036569800000000 ] - [ 0.0008524500000000, -0.0008182700000000, 0.0035502900000000 ] - [ -0.0003387400000000, -0.0039583200000000, 0.0007994000000000 ] - [ 0.0002560100000000, -0.0020751200000000, -0.0014431300000000 ] - [ -0.0005944800000000, 0.0021510300000000, 0.0000105000000000 ] - [ 0.0011455700000000, 0.0028519800000000, 0.0006218800000000 ] - [ -0.0011256500000000, 0.0007316300000000, -0.0036580800000000 ] - [ -0.0002292200000000, 0.0007930500000000, -0.0036232100000000 ] - [ 0.0010653100000000, 0.0011472400000000, 0.0027519200000000 ] - [ 0.0015977800000000, 0.0003016900000000, 0.0044435200000000 ] - [ 0.0000609200000000, 0.0018812900000000, -0.0010276600000000 ] - [ 0.0004649500000000, 0.0036338800000000, 0.0001428400000000 ] - [ 0.0022036600000000, 0.0072425400000000, 0.0078778900000000 ] - [ 0.0065690300000000, 0.0063038700000000, 0.0078103900000000 ] - [ -0.0036916700000000, 0.0105373300000000, -0.0069990400000000 ] - [ -0.0039443500000000, 0.0041534500000000, -0.0089728700000000 ] - [ 0.0021265800000000, -0.0061185700000000, 0.0084831700000000 ] - [ 0.0069026200000000, -0.0065975700000000, 0.0077755300000000 ] - [ -0.0053893100000000, -0.0061608500000000, -0.0078685600000000 ] - [ -0.0055314900000000, -0.0067115600000000, -0.0077910900000000 ] - [ -0.0005643200000000, 0.0009307600000000, 0.0006719800000000 ] - [ -0.0007138800000000, 0.0010598800000000, 0.0005325500000000 ] - [ 0.0004046200000000, -0.0009657200000000, -0.0022146100000000 ] - [ -0.0012163100000000, -0.0010502600000000, -0.0026019500000000 ] - [ 0.0030352100000000, 0.0021326800000000, 0.0067463500000000 ] - [ 0.0007628700000000, 0.0010686400000000, 0.0070611600000000 ] - [ -0.0018830000000000, -0.0022143300000000, -0.0019922200000000 ] - [ -0.0015088000000000, -0.0027999700000000, -0.0017977200000000 ] - [ 0.0012430100000000, -0.0143044800000000, -0.0051785700000000 ] - [ -0.0019774200000000, -0.0130357900000000, -0.0052470100000000 ] - [ -0.0004644200000000, 0.0093469400000000, 0.0055490000000000 ] - [ 0.0040215200000000, 0.0115861900000000, 0.0051678800000000 ] - [ -0.0003205400000000, 0.0008523000000000, -0.0022060600000000 ] - [ -0.0007463400000000, 0.0011638000000000, -0.0022388500000000 ] - [ 0.0073786500000000, 0.0003932100000000, 0.0050643900000000 ] - [ -0.0011994400000000, 0.0014579800000000, 0.0024079100000000 ] - [ 0.0000841300000000, 0.0095464300000000, -0.0053506900000000 ] - [ -0.0005479500000000, 0.0083996900000000, -0.0054864100000000 ] - [ 0.0019275200000000, -0.0132651700000000, 0.0050104800000000 ] - [ 0.0010354100000000, -0.0125572300000000, 0.0053242500000000 ] - [ 0.0029801700000000, -0.0035807200000000, 0.0003089200000000 ] - [ 0.0007104400000000, -0.0025241600000000, 0.0016001300000000 ] - [ -0.0010881600000000, 0.0013069800000000, -0.0073353600000000 ] - [ -0.0015889900000000, 0.0009147000000000, -0.0072730900000000 ] - [ 0.0003291600000000, -0.0007676200000000, 0.0029032700000000 ] - [ 0.0007181100000000, -0.0012004600000000, 0.0029945500000000 ] - [ 0.0017824600000000, 0.0009363600000000, -0.0007722600000000 ] - [ 0.0000650100000000, 0.0010336100000000, -0.0003657300000000 ] - [ -0.0003671800000000, -0.0013600500000000, 0.0000768800000000 ] - [ -0.0008646900000000, -0.0008796000000000, 0.0009444500000000 ] - [ -0.0004616100000000, 0.0009486500000000, -0.0028168800000000 ] - [ -0.0005758600000000, 0.0008265000000000, -0.0029100800000000 ] - [ 0.0015211300000000, -0.0010004200000000, 0.0072224000000000 ] - [ 0.0012651400000000, -0.0009824400000000, 0.0072317300000000 ] - [ -0.0021839400000000, 0.0024540600000000, -0.0021563400000000 ] - [ -0.0013497200000000, 0.0021948200000000, -0.0022307600000000 ] - [ -0.0010713600000000, 0.0129110900000000, -0.0049799200000000 ] - [ -0.0017386600000000, 0.0128509700000000, -0.0052746300000000 ] - [ -0.0001314100000000, -0.0088638000000000, 0.0054684800000000 ] - [ 0.0004007200000000, -0.0091638700000000, 0.0052207900000000 ] - [ 0.0001080400000000, -0.0011936000000000, -0.0019193600000000 ] - [ -0.0009364700000000, -0.0011510200000000, -0.0023189500000000 ] - [ 0.0006026500000000, -0.0010617600000000, 0.0022516300000000 ] - [ 0.0004665900000000, -0.0011024900000000, 0.0021717100000000 ] - [ -0.0000028600000000, -0.0086018800000000, -0.0057276300000000 ] - [ -0.0002811600000000, -0.0091033600000000, -0.0054078200000000 ] - [ 0.0015946400000000, 0.0125289800000000, 0.0055469400000000 ] - [ 0.0012318000000000, 0.0129488500000000, 0.0052580500000000 ] - [ 0.0018110000000000, 0.0023931400000000, 0.0019541600000000 ] - [ 0.0014645000000000, 0.0022977500000000, 0.0018408600000000 ] - [ 0.0018501000000000, -0.0016874800000000, -0.0094189400000000 ] - [ -0.0018910100000000, -0.0010377600000000, -0.0074062300000000 ] - [ 0.0000470800000000, 0.0009514100000000, 0.0029665500000000 ] - [ 0.0033835700000000, 0.0010579000000000, 0.0036335400000000 ] - [ 0.0011341400000000, -0.0009266400000000, -0.0005389800000000 ] - [ 0.0002918200000000, -0.0010988700000000, -0.0005541400000000 ]- atom: 3 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ 0.0021667500000000, -0.0028908400000000, 0.0004786500000000 ] - [ -0.0002380500000000, -0.0027351200000000, 0.0004673700000000 ] - [ 0.0209072100000000, 0.0001038500000000, -0.0039569200000000 ] - [ -0.0027040000000000, -0.0007414400000000, -0.0037554700000000 ] - [ 0.0006567200000000, -0.0008386500000000, 0.0036131100000000 ] - [ 0.0003457700000000, -0.0007319600000000, 0.0037203500000000 ] - [ -0.0006038700000000, -0.0014612000000000, -0.0017001400000000 ] - [ -0.0011876500000000, -0.0033435300000000, 0.0005420200000000 ] - [ 0.0015258200000000, 0.0032556500000000, 0.0008921600000000 ] - [ -0.0002096500000000, 0.0025608800000000, 0.0002837400000000 ] - [ -0.0000704200000000, 0.0008177100000000, -0.0036102200000000 ] - [ -0.0009671500000000, 0.0007545600000000, -0.0036449200000000 ] - [ 0.0001276000000000, 0.0004018800000000, 0.0045171300000000 ] - [ -0.0003987300000000, 0.0012451900000000, 0.0028243200000000 ] - [ -0.0009999200000000, 0.0035310800000000, 0.0001205600000000 ] - [ -0.0013963200000000, 0.0017785900000000, -0.0010495900000000 ] - [ 0.0089720600000000, 0.0056126300000000, 0.0076989900000000 ] - [ 0.0045913500000000, 0.0065638300000000, 0.0077660900000000 ] - [ -0.0074676300000000, 0.0023445100000000, -0.0085753600000000 ] - [ -0.0072079800000000, 0.0087302600000000, -0.0065865400000000 ] - [ 0.0090504500000000, -0.0067493700000000, 0.0070720700000000 ] - [ 0.0042715600000000, -0.0062558200000000, 0.0077990200000000 ] - [ -0.0057844000000000, -0.0066962800000000, -0.0077076700000000 ] - [ -0.0056434500000000, -0.0061565400000000, -0.0077844100000000 ] - [ -0.0006324700000000, 0.0011413900000000, 0.0005282900000000 ] - [ -0.0004833000000000, 0.0010121000000000, 0.0006667200000000 ] - [ -0.0014485000000000, -0.0007289600000000, -0.0035693100000000 ] - [ 0.0002024800000000, -0.0006919400000000, -0.0031564400000000 ] - [ -0.0002324900000000, -0.0000835300000000, 0.0077027800000000 ] - [ 0.0020017400000000, 0.0009258400000000, 0.0074044400000000 ] - [ -0.0013578800000000, -0.0024780400000000, -0.0017625000000000 ] - [ -0.0017353000000000, -0.0018942900000000, -0.0019591600000000 ] - [ -0.0040815200000000, -0.0114047800000000, -0.0053770300000000 ] - [ -0.0008913700000000, -0.0126126600000000, -0.0053098400000000 ] - [ 0.0006869900000000, 0.0085126100000000, 0.0053453000000000 ] - [ -0.0038637300000000, 0.0061518700000000, 0.0057398800000000 ] - [ -0.0007602900000000, 0.0013162300000000, -0.0022320600000000 ] - [ -0.0003372100000000, 0.0010027700000000, -0.0021998700000000 ] - [ -0.0059717900000000, 0.0018039100000000, -0.0004742300000000 ] - [ 0.0022996600000000, 0.0007008300000000, 0.0020236400000000 ] - [ -0.0003093500000000, 0.0083103400000000, -0.0055438200000000 ] - [ 0.0003210300000000, 0.0094527900000000, -0.0054070700000000 ] - [ 0.0009422300000000, -0.0123872800000000, 0.0055451800000000 ] - [ 0.0018296500000000, -0.0130924100000000, 0.0052327400000000 ] - [ 0.0002591200000000, -0.0010881400000000, 0.0034579100000000 ] - [ 0.0025307000000000, -0.0021652200000000, 0.0021553900000000 ] - [ -0.0016790200000000, 0.0006896700000000, -0.0071311600000000 ] - [ -0.0011778000000000, 0.0010831600000000, -0.0071918400000000 ] - [ 0.0006821800000000, -0.0009725600000000, 0.0028581100000000 ] - [ 0.0002927200000000, -0.0005391400000000, 0.0027674900000000 ] - [ -0.0005902300000000, 0.0011365900000000, -0.0004187000000000 ] - [ 0.0011302400000000, 0.0010394100000000, -0.0008356800000000 ] - [ -0.0008265400000000, -0.0007139100000000, 0.0011156500000000 ] - [ -0.0003354200000000, -0.0011922200000000, 0.0002552100000000 ] - [ -0.0005508000000000, 0.0007921900000000, -0.0029453700000000 ] - [ -0.0004367400000000, 0.0009138600000000, -0.0028536500000000 ] - [ 0.0012461300000000, -0.0009965500000000, 0.0072432500000000 ] - [ 0.0015008200000000, -0.0010146700000000, 0.0072341200000000 ] - [ -0.0010571800000000, 0.0022367200000000, -0.0016004200000000 ] - [ -0.0018938900000000, 0.0024960800000000, -0.0015270200000000 ] - [ -0.0017957100000000, 0.0127363700000000, -0.0055753100000000 ] - [ -0.0011304100000000, 0.0127996500000000, -0.0052843300000000 ] - [ 0.0003556200000000, -0.0089910900000000, 0.0054236500000000 ] - [ -0.0001773400000000, -0.0086924900000000, 0.0056717300000000 ] - [ -0.0011890700000000, -0.0009759000000000, -0.0025167500000000 ] - [ -0.0001462500000000, -0.0010191400000000, -0.0021182900000000 ] - [ 0.0004782200000000, -0.0011085800000000, 0.0021861400000000 ] - [ 0.0006131100000000, -0.0010649500000000, 0.0022658500000000 ] - [ -0.0002218200000000, -0.0092543100000000, -0.0051648200000000 ] - [ 0.0000564400000000, -0.0087535500000000, -0.0054847400000000 ] - [ 0.0012727700000000, 0.0131211200000000, 0.0050115700000000 ] - [ 0.0016349900000000, 0.0127018000000000, 0.0053000700000000 ] - [ 0.0014339300000000, 0.0022989100000000, 0.0018034900000000 ] - [ 0.0017790400000000, 0.0023937200000000, 0.0019166800000000 ] - [ -0.0045920400000000, -0.0003279000000000, -0.0051182300000000 ] - [ -0.0008790400000000, -0.0009579500000000, -0.0070584900000000 ] - [ 0.0009657800000000, 0.0007903700000000, 0.0027957800000000 ] - [ -0.0024314600000000, 0.0006603800000000, 0.0020424800000000 ] - [ 0.0000618300000000, -0.0011451800000000, -0.0006588900000000 ] - [ 0.0009024900000000, -0.0009731600000000, -0.0006428800000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004757600000000, -0.0002412100000000, 0.0000517900000000 ] - [ 0.0004427000000000, -0.0021211400000000, 0.0003267200000000 ] - [ -0.0013925100000000, -0.0251090800000000, -0.0070051400000000 ] - [ -0.0006078500000000, -0.0020107400000000, -0.0037148300000000 ] - [ 0.0005108800000000, 0.0004146200000000, 0.0036025300000000 ] - [ 0.0006199500000000, 0.0004663400000000, 0.0034973400000000 ] - [ -0.0018142700000000, -0.0035116100000000, -0.0014410500000000 ] - [ 0.0007645200000000, -0.0032172700000000, -0.0015761500000000 ] - [ 0.0009542700000000, 0.0039047900000000, 0.0014200400000000 ] - [ 0.0002991800000000, 0.0029007400000000, 0.0005771400000000 ] - [ -0.0005336200000000, 0.0017037800000000, -0.0036996900000000 ] - [ -0.0005931800000000, 0.0012391400000000, -0.0036924600000000 ] - [ 0.0009486400000000, -0.0008177200000000, 0.0024253100000000 ] - [ 0.0001033000000000, -0.0007487300000000, 0.0026532200000000 ] - [ -0.0016931000000000, 0.0029631500000000, 0.0008425700000000 ] - [ 0.0005233100000000, 0.0029530300000000, 0.0007461100000000 ] - [ 0.0059590200000000, 0.0108665300000000, 0.0073741900000000 ] - [ 0.0054658000000000, 0.0071521800000000, 0.0077287500000000 ] - [ -0.0033179500000000, 0.0064761900000000, -0.0058308400000000 ] - [ -0.0093225000000000, 0.0072265400000000, -0.0066388200000000 ] - [ 0.0062739600000000, -0.0077266100000000, 0.0075154800000000 ] - [ 0.0055942900000000, -0.0071643000000000, 0.0078673200000000 ] - [ -0.0053293900000000, -0.0054006200000000, -0.0080009900000000 ] - [ -0.0057826000000000, -0.0053651100000000, -0.0078767200000000 ] - [ -0.0007792700000000, 0.0006637700000000, 0.0006623300000000 ] - [ -0.0005441700000000, 0.0007345300000000, 0.0006110700000000 ] - [ -0.0005124100000000, 0.0005020200000000, -0.0036426100000000 ] - [ -0.0010726400000000, -0.0006436900000000, -0.0028063600000000 ] - [ 0.0025571100000000, 0.0043055100000000, 0.0057848300000000 ] - [ 0.0020264600000000, 0.0012825300000000, 0.0073739900000000 ] - [ -0.0013219200000000, -0.0027165900000000, -0.0017020400000000 ] - [ -0.0021593100000000, -0.0030953600000000, -0.0018737000000000 ] - [ -0.0038942000000000, -0.0093765300000000, -0.0054286500000000 ] - [ -0.0020247700000000, -0.0127957100000000, -0.0052725500000000 ] - [ 0.0005630700000000, 0.0091908300000000, 0.0055064700000000 ] - [ 0.0036344400000000, 0.0127891000000000, 0.0051559600000000 ] - [ -0.0003142200000000, -0.0003456400000000, -0.0023761000000000 ] - [ -0.0004324700000000, 0.0005662100000000, -0.0022716400000000 ] - [ 0.0006313700000000, 0.0031793600000000, 0.0020100000000000 ] - [ 0.0010427100000000, 0.0025088500000000, 0.0020355400000000 ] - [ 0.0000255400000000, 0.0080480700000000, -0.0055501200000000 ] - [ -0.0002187400000000, 0.0085846800000000, -0.0054587500000000 ] - [ 0.0012542800000000, -0.0134739400000000, 0.0050847100000000 ] - [ 0.0017293700000000, -0.0133349400000000, 0.0052237200000000 ] - [ 0.0005032400000000, 0.0015248600000000, 0.0070921200000000 ] - [ 0.0013461700000000, -0.0021301200000000, 0.0018470100000000 ] - [ -0.0012113200000000, 0.0003722100000000, -0.0066839400000000 ] - [ -0.0014493000000000, 0.0007938000000000, -0.0072187200000000 ] - [ 0.0005845100000000, -0.0010632400000000, 0.0028993100000000 ] - [ 0.0002628300000000, -0.0014297200000000, 0.0033661600000000 ] - [ 0.0005252300000000, 0.0022914900000000, -0.0008218200000000 ] - [ 0.0005520900000000, 0.0012552000000000, -0.0006042200000000 ] - [ -0.0007352800000000, -0.0010039300000000, 0.0002576200000000 ] - [ 0.0000007700000000, -0.0011214500000000, -0.0000513700000000 ] - [ -0.0004829300000000, 0.0003410300000000, -0.0028363200000000 ] - [ -0.0005290000000000, 0.0006264800000000, -0.0028189800000000 ] - [ 0.0013327100000000, -0.0015741700000000, 0.0072725700000000 ] - [ 0.0014116400000000, -0.0012592800000000, 0.0072647100000000 ] - [ -0.0015474000000000, 0.0027677200000000, -0.0017201200000000 ] - [ -0.0020482700000000, 0.0028819800000000, -0.0019609900000000 ] - [ -0.0013936300000000, 0.0127419300000000, -0.0051655800000000 ] - [ -0.0016714400000000, 0.0129138100000000, -0.0052474900000000 ] - [ 0.0003647300000000, -0.0087748700000000, 0.0053795900000000 ] - [ 0.0000157400000000, -0.0088565500000000, 0.0054679700000000 ] - [ -0.0005131000000000, 0.0002401700000000, -0.0024867900000000 ] - [ -0.0003449400000000, -0.0006396100000000, -0.0022749800000000 ] - [ 0.0007548900000000, -0.0017754700000000, 0.0021389300000000 ] - [ 0.0005832000000000, -0.0016541600000000, 0.0021336200000000 ] - [ 0.0000420500000000, -0.0093843200000000, -0.0051268200000000 ] - [ -0.0001125700000000, -0.0090412600000000, -0.0054284800000000 ] - [ 0.0012091800000000, 0.0124863900000000, 0.0055730900000000 ] - [ 0.0014643000000000, 0.0127193000000000, 0.0052550200000000 ] - [ 0.0015141800000000, 0.0018004400000000, 0.0021129300000000 ] - [ 0.0015293800000000, 0.0020852700000000, 0.0019774600000000 ] - [ -0.0018891600000000, 0.0003068200000000, -0.0069169300000000 ] - [ -0.0015427500000000, -0.0006874600000000, -0.0072793600000000 ] - [ 0.0006489000000000, 0.0012082600000000, 0.0028541500000000 ] - [ 0.0009154900000000, 0.0022346400000000, 0.0034902500000000 ] - [ 0.0006266700000000, -0.0014583500000000, -0.0012963300000000 ] - [ 0.0005443800000000, -0.0011437700000000, -0.0006612100000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004483000000000, -0.0051800400000000, 0.0008289600000000 ] - [ 0.0004806500000000, -0.0033058200000000, 0.0005560700000000 ] - [ 0.0002688800000000, 0.0236489200000000, -0.0004097600000000 ] - [ -0.0005814200000000, 0.0004885600000000, -0.0035648000000000 ] - [ 0.0006769100000000, -0.0019350900000000, 0.0036748700000000 ] - [ 0.0005688900000000, -0.0019877800000000, 0.0037818200000000 ] - [ 0.0008914100000000, -0.0019110200000000, 0.0005612500000000 ] - [ -0.0016864500000000, -0.0022114000000000, 0.0006969200000000 ] - [ -0.0000332400000000, 0.0015204700000000, -0.0005348400000000 ] - [ 0.0006240600000000, 0.0025246200000000, 0.0003063300000000 ] - [ -0.0006544900000000, -0.0001797900000000, -0.0035770400000000 ] - [ -0.0005931200000000, 0.0002840900000000, -0.0035853600000000 ] - [ 0.0002390900000000, 0.0023308100000000, 0.0048485500000000 ] - [ 0.0010833400000000, 0.0022653300000000, 0.0046202600000000 ] - [ 0.0007688400000000, 0.0024689600000000, -0.0017343300000000 ] - [ -0.0014459800000000, 0.0024734400000000, -0.0016340700000000 ] - [ 0.0052194200000000, 0.0020140400000000, 0.0082333700000000 ] - [ 0.0057110600000000, 0.0057448500000000, 0.0078716500000000 ] - [ -0.0078543100000000, 0.0064011600000000, -0.0097580300000000 ] - [ -0.0018633100000000, 0.0056643700000000, -0.0089487000000000 ] - [ 0.0049127100000000, -0.0051709200000000, 0.0080742300000000 ] - [ 0.0055886900000000, -0.0057176000000000, 0.0077383600000000 ] - [ -0.0058500000000000, -0.0074879700000000, -0.0076026700000000 ] - [ -0.0054076100000000, -0.0075301900000000, -0.0077195400000000 ] - [ -0.0004016200000000, 0.0014095000000000, 0.0005037600000000 ] - [ -0.0006354300000000, 0.0013381200000000, 0.0005528700000000 ] - [ -0.0005737200000000, -0.0021297700000000, -0.0021123400000000 ] - [ 0.0000509900000000, -0.0010797100000000, -0.0029105400000000 ] - [ 0.0003299800000000, -0.0021404200000000, 0.0086470000000000 ] - [ 0.0007574200000000, 0.0007306100000000, 0.0071232200000000 ] - [ -0.0019075000000000, -0.0019757500000000, -0.0020649500000000 ] - [ -0.0010705500000000, -0.0015981700000000, -0.0018959100000000 ] - [ 0.0011385500000000, -0.0165139700000000, -0.0051202900000000 ] - [ -0.0008577800000000, -0.0128865500000000, -0.0052901600000000 ] - [ -0.0003313300000000, 0.0086114600000000, 0.0053846500000000 ] - [ -0.0035488800000000, 0.0048355400000000, 0.0057639700000000 ] - [ -0.0007815700000000, 0.0025350300000000, -0.0020817400000000 ] - [ -0.0006661800000000, 0.0016217400000000, -0.0021864100000000 ] - [ 0.0004539500000000, -0.0009776300000000, 0.0024407900000000 ] - [ 0.0000553300000000, -0.0003114300000000, 0.0024208000000000 ] - [ -0.0002604900000000, 0.0097501100000000, -0.0053404200000000 ] - [ -0.0000189300000000, 0.0092178300000000, -0.0054328700000000 ] - [ 0.0016306100000000, -0.0122097200000000, 0.0054760100000000 ] - [ 0.0011564600000000, -0.0123496900000000, 0.0053382500000000 ] - [ 0.0026567400000000, -0.0060964800000000, -0.0031617000000000 ] - [ 0.0018812900000000, -0.0025564000000000, 0.0019220100000000 ] - [ -0.0015693300000000, 0.0016415500000000, -0.0078142700000000 ] - [ -0.0013290400000000, 0.0012194600000000, -0.0072764000000000 ] - [ 0.0004320100000000, -0.0006635500000000, 0.0028180300000000 ] - [ 0.0007551400000000, -0.0002955300000000, 0.0023530900000000 ] - [ 0.0006523100000000, -0.0002278400000000, -0.0003044800000000 ] - [ 0.0006262700000000, 0.0008173400000000, -0.0005597100000000 ] - [ -0.0004434800000000, -0.0010693100000000, 0.0009036100000000 ] - [ -0.0011805200000000, -0.0009529100000000, 0.0012141400000000 ] - [ -0.0005358900000000, 0.0013845900000000, -0.0028810900000000 ] - [ -0.0004926800000000, 0.0010982800000000, -0.0028976400000000 ] - [ 0.0014500400000000, -0.0004402800000000, 0.0072250600000000 ] - [ 0.0013701900000000, -0.0007547400000000, 0.0072324200000000 ] - [ -0.0016789500000000, 0.0019230500000000, -0.0020462100000000 ] - [ -0.0011805300000000, 0.0018079100000000, -0.0018082300000000 ] - [ -0.0014915200000000, 0.0129345600000000, -0.0053952200000000 ] - [ -0.0012125200000000, 0.0127667400000000, -0.0053170900000000 ] - [ -0.0001288100000000, -0.0090302600000000, 0.0055099900000000 ] - [ 0.0002213600000000, -0.0089487200000000, 0.0054206400000000 ] - [ -0.0005845800000000, -0.0024293100000000, -0.0019705100000000 ] - [ -0.0007521400000000, -0.0015533800000000, -0.0021804000000000 ] - [ 0.0003421700000000, -0.0004203100000000, 0.0023176500000000 ] - [ 0.0005135800000000, -0.0005379400000000, 0.0023223300000000 ] - [ -0.0002777600000000, -0.0084218900000000, -0.0057634200000000 ] - [ -0.0001258200000000, -0.0087617100000000, -0.0054613300000000 ] - [ 0.0016768100000000, 0.0131954600000000, 0.0049900600000000 ] - [ 0.0014209300000000, 0.0129617100000000, 0.0053079100000000 ] - [ 0.0017195000000000, 0.0028901700000000, 0.0016577100000000 ] - [ 0.0016985600000000, 0.0026027500000000, 0.0017926800000000 ] - [ -0.0008902900000000, -0.0023187100000000, -0.0075876000000000 ] - [ -0.0012417200000000, -0.0013235900000000, -0.0072185600000000 ] - [ 0.0003725400000000, 0.0005184900000000, 0.0028608500000000 ] - [ 0.0001050100000000, -0.0005037000000000, 0.0022264600000000 ] - [ 0.0005547600000000, -0.0006140400000000, 0.0001314700000000 ] - [ 0.0006347100000000, -0.0009305700000000, -0.0005014500000000 ]- atom: 3 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0005513600000000, -0.0034541200000000, 0.0003464600000000 ] - [ 0.0004373900000000, -0.0027558700000000, 0.0003646400000000 ] - [ 0.0000686200000000, -0.0041122600000000, -0.0248056500000000 ] - [ -0.0005177800000000, -0.0008702900000000, -0.0043344100000000 ] - [ 0.0006237800000000, -0.0007604400000000, 0.0035827700000000 ] - [ 0.0005115500000000, -0.0006532300000000, 0.0036544800000000 ] - [ 0.0005943700000000, -0.0036483100000000, -0.0001908700000000 ] - [ -0.0010105200000000, -0.0030367500000000, -0.0001885700000000 ] - [ 0.0009981400000000, 0.0036900700000000, 0.0016525200000000 ] - [ 0.0003549800000000, 0.0027989000000000, 0.0006440300000000 ] - [ -0.0006163300000000, 0.0008569700000000, -0.0034956900000000 ] - [ -0.0005955500000000, 0.0008492800000000, -0.0035631100000000 ] - [ -0.0002864400000000, -0.0004176600000000, 0.0045029600000000 ] - [ 0.0013927700000000, -0.0001774300000000, 0.0045283000000000 ] - [ -0.0010330800000000, 0.0041235700000000, -0.0009321300000000 ] - [ 0.0000407000000000, 0.0038663100000000, -0.0009507900000000 ] - [ 0.0057155700000000, 0.0060176600000000, 0.0074390700000000 ] - [ 0.0055975300000000, 0.0063397200000000, 0.0076796300000000 ] - [ -0.0056214600000000, 0.0082625600000000, -0.0091280300000000 ] - [ -0.0074057700000000, 0.0074755800000000, -0.0105222200000000 ] - [ 0.0050926900000000, -0.0052459700000000, 0.0151404400000000 ] - [ 0.0056070400000000, -0.0063596400000000, 0.0085100300000000 ] - [ -0.0056190300000000, -0.0064568900000000, -0.0076356300000000 ] - [ -0.0054990100000000, -0.0064514900000000, -0.0076791500000000 ] - [ -0.0005431400000000, 0.0011085200000000, 0.0006060700000000 ] - [ -0.0006085500000000, 0.0010686200000000, 0.0006850000000000 ] - [ -0.0004307700000000, -0.0011743700000000, -0.0010032600000000 ] - [ -0.0004102600000000, -0.0009558000000000, -0.0026321200000000 ] - [ 0.0008858300000000, -0.0001749300000000, 0.0091636900000000 ] - [ 0.0013439900000000, 0.0010131400000000, 0.0076644600000000 ] - [ -0.0015983400000000, -0.0024213800000000, -0.0017418200000000 ] - [ -0.0015607700000000, -0.0022711500000000, -0.0017838600000000 ] - [ -0.0012761400000000, -0.0130643100000000, -0.0046074500000000 ] - [ -0.0013694800000000, -0.0127650700000000, -0.0052028700000000 ] - [ -0.0000198900000000, 0.0090995300000000, 0.0056102600000000 ] - [ -0.0003775100000000, 0.0083900200000000, 0.0062054400000000 ] - [ -0.0005661300000000, 0.0011098900000000, -0.0021614800000000 ] - [ -0.0005255400000000, 0.0010675800000000, -0.0021928400000000 ] - [ 0.0026311900000000, 0.0003729900000000, 0.0039751700000000 ] - [ 0.0011547600000000, 0.0010904600000000, 0.0024228400000000 ] - [ 0.0000021400000000, 0.0084288500000000, -0.0050624500000000 ] - [ -0.0001768200000000, 0.0088401600000000, -0.0054170800000000 ] - [ 0.0013406600000000, -0.0128620900000000, 0.0055761300000000 ] - [ 0.0015489400000000, -0.0129747600000000, 0.0052713900000000 ] - [ 0.0007192000000000, 0.0016610100000000, 0.0080775200000000 ] - [ 0.0015051800000000, -0.0025067000000000, 0.0018395200000000 ] - [ -0.0014434600000000, 0.0010246800000000, -0.0071609600000000 ] - [ -0.0013686200000000, 0.0009781900000000, -0.0072567500000000 ] - [ 0.0004552800000000, -0.0008135200000000, 0.0028824900000000 ] - [ 0.0005400200000000, -0.0008903600000000, 0.0028672600000000 ] - [ 0.0009182000000000, 0.0001296700000000, -0.0006126000000000 ] - [ 0.0006751200000000, 0.0010404000000000, -0.0008052700000000 ] - [ -0.0007414200000000, -0.0011094500000000, 0.0003554200000000 ] - [ -0.0001676900000000, -0.0011516200000000, 0.0003286200000000 ] - [ -0.0004695300000000, 0.0008305500000000, -0.0029533200000000 ] - [ -0.0004889300000000, 0.0008660400000000, -0.0029314400000000 ] - [ 0.0013274800000000, -0.0010882300000000, 0.0071888800000000 ] - [ 0.0013824100000000, -0.0010285000000000, 0.0071694600000000 ] - [ -0.0016362700000000, 0.0021734500000000, -0.0022475200000000 ] - [ -0.0016589500000000, 0.0021903100000000, -0.0027477700000000 ] - [ -0.0016292500000000, 0.0126369300000000, -0.0063220100000000 ] - [ -0.0014325200000000, 0.0127843800000000, -0.0053617000000000 ] - [ 0.0000955300000000, -0.0089769300000000, 0.0053445100000000 ] - [ 0.0002330400000000, -0.0091554600000000, 0.0049328900000000 ] - [ -0.0006719200000000, -0.0006187000000000, -0.0030302300000000 ] - [ -0.0005699700000000, -0.0009382800000000, -0.0023419700000000 ] - [ 0.0005322300000000, -0.0011309300000000, 0.0021686300000000 ] - [ 0.0005316800000000, -0.0011423400000000, 0.0021886100000000 ] - [ -0.0000986700000000, -0.0088535000000000, -0.0056050900000000 ] - [ -0.0000328700000000, -0.0088132300000000, -0.0055120800000000 ] - [ 0.0013952900000000, 0.0129183900000000, 0.0051177900000000 ] - [ 0.0014070700000000, 0.0129030200000000, 0.0052382400000000 ] - [ 0.0015769100000000, 0.0023867400000000, 0.0018195500000000 ] - [ 0.0016440000000000, 0.0023607500000000, 0.0018788100000000 ] - [ -0.0044521900000000, -0.0002475700000000, -0.0039382600000000 ] - [ -0.0018338600000000, -0.0010088000000000, -0.0072986200000000 ] - [ 0.0009491600000000, 0.0008707000000000, 0.0028805600000000 ] - [ 0.0028678100000000, 0.0011903500000000, 0.0046758300000000 ] - [ 0.0005975000000000, -0.0012030900000000, -0.0003238500000000 ] - [ 0.0005173700000000, -0.0010744900000000, -0.0004994500000000 ]- atom: 3 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0003946400000000, -0.0019546300000000, 0.0005564600000000 ] - [ 0.0005116400000000, -0.0026502000000000, 0.0005398200000000 ] - [ -0.0012677300000000, 0.0025037500000000, 0.0175137600000000 ] - [ -0.0006707700000000, -0.0006745300000000, -0.0029329800000000 ] - [ 0.0005645100000000, -0.0007805900000000, 0.0036873300000000 ] - [ 0.0006751100000000, -0.0008886700000000, 0.0036151300000000 ] - [ -0.0015351500000000, -0.0017625500000000, -0.0007193300000000 ] - [ 0.0000580900000000, -0.0023767000000000, -0.0007196500000000 ] - [ -0.0000526400000000, 0.0017201800000000, -0.0007483100000000 ] - [ 0.0005922500000000, 0.0026096700000000, 0.0002568400000000 ] - [ -0.0005720200000000, 0.0006842500000000, -0.0037734800000000 ] - [ -0.0005920400000000, 0.0006949100000000, -0.0037067700000000 ] - [ 0.0014778700000000, 0.0019670000000000, 0.0027682100000000 ] - [ -0.0002073100000000, 0.0017251900000000, 0.0027436000000000 ] - [ 0.0000881600000000, 0.0012777000000000, 0.0000381000000000 ] - [ -0.0009901500000000, 0.0015364100000000, 0.0000540900000000 ] - [ 0.0054243600000000, 0.0068280900000000, 0.0081364400000000 ] - [ 0.0055455700000000, 0.0064978300000000, 0.0078984500000000 ] - [ -0.0055176100000000, 0.0045630800000000, -0.0064456900000000 ] - [ -0.0037345000000000, 0.0053668100000000, -0.0050460500000000 ] - [ 0.0060488300000000, -0.0076043700000000, 0.0004274800000000 ] - [ 0.0055444100000000, -0.0064810700000000, 0.0070485400000000 ] - [ -0.0055194300000000, -0.0063723700000000, -0.0079432400000000 ] - [ -0.0056426500000000, -0.0063862400000000, -0.0078931900000000 ] - [ -0.0006514300000000, 0.0009628300000000, 0.0005806600000000 ] - [ -0.0005862800000000, 0.0010015900000000, 0.0005015900000000 ] - [ -0.0005975400000000, -0.0005489900000000, -0.0047608800000000 ] - [ -0.0005998200000000, -0.0007872600000000, -0.0031293000000000 ] - [ 0.0019008800000000, 0.0021938700000000, 0.0053068100000000 ] - [ 0.0014287300000000, 0.0009864700000000, 0.0068082800000000 ] - [ -0.0016458200000000, -0.0022793300000000, -0.0020143700000000 ] - [ -0.0016851100000000, -0.0024306200000000, -0.0019733300000000 ] - [ -0.0016017400000000, -0.0125934200000000, -0.0059530900000000 ] - [ -0.0015066700000000, -0.0128929100000000, -0.0053563800000000 ] - [ 0.0002492600000000, 0.0087453500000000, 0.0052849300000000 ] - [ 0.0006185600000000, 0.0094657800000000, 0.0046891200000000 ] - [ -0.0005110700000000, 0.0010576600000000, -0.0022834100000000 ] - [ -0.0005542400000000, 0.0010990700000000, -0.0022525900000000 ] - [ -0.0014997700000000, 0.0018007300000000, 0.0004804800000000 ] - [ -0.0000763900000000, 0.0010809800000000, 0.0020245300000000 ] - [ -0.0002304800000000, 0.0094103300000000, -0.0058309500000000 ] - [ -0.0000531900000000, 0.0090038100000000, -0.0054775400000000 ] - [ 0.0015338700000000, -0.0127982600000000, 0.0049828100000000 ] - [ 0.0013260000000000, -0.0126862300000000, 0.0052877900000000 ] - [ 0.0024509400000000, -0.0061739100000000, -0.0041555200000000 ] - [ 0.0017390700000000, -0.0021891800000000, 0.0019176300000000 ] - [ -0.0013307100000000, 0.0009752600000000, -0.0073075600000000 ] - [ -0.0014032500000000, 0.0010217600000000, -0.0072128300000000 ] - [ 0.0005530900000000, -0.0009298000000000, 0.0028790200000000 ] - [ 0.0004700300000000, -0.0008524900000000, 0.0028974600000000 ] - [ 0.0002736600000000, 0.0018740600000000, -0.0003987000000000 ] - [ 0.0005181100000000, 0.0010306300000000, -0.0003809200000000 ] - [ -0.0004534700000000, -0.0009619200000000, 0.0008312500000000 ] - [ -0.0010277500000000, -0.0009199500000000, 0.0008591500000000 ] - [ -0.0005417000000000, 0.0009122700000000, -0.0028073300000000 ] - [ -0.0005234000000000, 0.0008767600000000, -0.0028287900000000 ] - [ 0.0014465900000000, -0.0009111100000000, 0.0072846800000000 ] - [ 0.0013914500000000, -0.0009718900000000, 0.0073036300000000 ] - [ -0.0016105900000000, 0.0025279400000000, -0.0015078100000000 ] - [ -0.0015817000000000, 0.0025091400000000, -0.0010116800000000 ] - [ -0.0012477200000000, 0.0130228600000000, -0.0042363600000000 ] - [ -0.0014408700000000, 0.0128737100000000, -0.0051975100000000 ] - [ 0.0001317800000000, -0.0088681900000000, 0.0055502600000000 ] - [ -0.0000021200000000, -0.0086858100000000, 0.0059603200000000 ] - [ -0.0004075300000000, -0.0015537400000000, -0.0014131200000000 ] - [ -0.0005080400000000, -0.0012287500000000, -0.0021018100000000 ] - [ 0.0005453700000000, -0.0010399300000000, 0.0022758400000000 ] - [ 0.0005460300000000, -0.0010266000000000, 0.0022558800000000 ] - [ -0.0001306200000000, -0.0089921800000000, -0.0052907900000000 ] - [ -0.0001974700000000, -0.0090321300000000, -0.0053816700000000 ] - [ 0.0014800600000000, 0.0127406500000000, 0.0054405600000000 ] - [ 0.0014671700000000, 0.0127548500000000, 0.0053214600000000 ] - [ 0.0016699200000000, 0.0023140800000000, 0.0019379400000000 ] - [ 0.0015992500000000, 0.0023379300000000, 0.0018788300000000 ] - [ 0.0018092700000000, -0.0018058900000000, -0.0107372600000000 ] - [ -0.0009366600000000, -0.0009884600000000, -0.0071718200000000 ] - [ 0.0000561300000000, 0.0008741200000000, 0.0028815100000000 ] - [ -0.0019599800000000, 0.0005156800000000, 0.0009489100000000 ] - [ 0.0005977800000000, -0.0008674000000000, -0.0008669400000000 ] - [ 0.0006766600000000, -0.0009967700000000, -0.0006866700000000 ]- atom: 17 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ -0.0000921200000000, -0.0034920100000000, -0.0002532400000000 ] - [ 0.0012947000000000, -0.0025179000000000, 0.0004742800000000 ] - [ -0.0039536800000000, -0.0004126000000000, -0.0035044100000000 ] - [ 0.0004054500000000, -0.0009159200000000, -0.0035549900000000 ] - [ 0.0024592700000000, -0.0030690600000000, 0.0035721000000000 ] - [ 0.0022134600000000, 0.0029216300000000, 0.0017945100000000 ] - [ 0.0013425000000000, -0.0007424400000000, 0.0014475500000000 ] - [ 0.0011744100000000, -0.0043284600000000, -0.0021700900000000 ] - [ -0.0002630400000000, 0.0026431100000000, 0.0005196000000000 ] - [ 0.0010537600000000, 0.0028068600000000, 0.0005127900000000 ] - [ -0.0040400100000000, 0.0001210300000000, -0.0041195800000000 ] - [ 0.0007375300000000, 0.0007964100000000, -0.0035431400000000 ] - [ 0.0007732700000000, 0.0010592600000000, 0.0035470900000000 ] - [ 0.0006324700000000, 0.0006145700000000, 0.0036649100000000 ] - [ 0.0012707800000000, 0.0027768600000000, -0.0025057300000000 ] - [ 0.0010804300000000, 0.0002729400000000, 0.0027664900000000 ] - [ -0.0539830100000000, 0.0051476300000000, 0.0080504700000000 ] - [ 0.0091448900000000, 0.0064796000000000, 0.0077587400000000 ] - [ -0.0050088800000000, 0.0068414700000000, -0.0077522200000000 ] - [ -0.0061270700000000, 0.0060027300000000, -0.0077908800000000 ] - [ 0.0034977900000000, -0.0062061100000000, 0.0078412500000000 ] - [ 0.0068393700000000, -0.0065164200000000, 0.0076509900000000 ] - [ -0.0048495200000000, -0.0068855400000000, -0.0075762800000000 ] - [ -0.0062086100000000, -0.0055488100000000, -0.0075543000000000 ] - [ -0.0007022400000000, 0.0011622200000000, 0.0008295600000000 ] - [ -0.0008057900000000, 0.0003474200000000, 0.0000410700000000 ] - [ -0.0002585800000000, -0.0008533900000000, -0.0028786700000000 ] - [ -0.0007023800000000, -0.0008998900000000, -0.0028637600000000 ] - [ 0.0014935200000000, 0.0010611300000000, 0.0071929600000000 ] - [ 0.0012942200000000, 0.0009768400000000, 0.0071859900000000 ] - [ -0.0034945600000000, -0.0025133000000000, -0.0020983500000000 ] - [ 0.0124669500000000, 0.0034046600000000, 0.0046053700000000 ] - [ 0.0096395900000000, -0.0034131900000000, -0.0062985700000000 ] - [ -0.0027177400000000, -0.0125161200000000, -0.0051408300000000 ] - [ -0.0009703300000000, 0.0090060000000000, 0.0055023100000000 ] - [ 0.0094726200000000, -0.0009684000000000, 0.0063712700000000 ] - [ 0.0024128100000000, -0.0022438600000000, -0.0021946700000000 ] - [ -0.0014511300000000, 0.0011818800000000, -0.0023299500000000 ] - [ 0.0003304300000000, 0.0000917000000000, 0.0022038800000000 ] - [ 0.0002597900000000, 0.0017395400000000, 0.0021137400000000 ] - [ 0.0004310200000000, 0.0090690000000000, -0.0055889000000000 ] - [ -0.0004969200000000, 0.0090456200000000, -0.0054153400000000 ] - [ 0.0014837100000000, -0.0125659100000000, 0.0052506900000000 ] - [ 0.0012307800000000, -0.0131691800000000, 0.0052829500000000 ] - [ 0.0018886400000000, -0.0023853100000000, 0.0019145800000000 ] - [ 0.0012604000000000, -0.0022920500000000, 0.0017593300000000 ] - [ 0.0072354200000000, 0.0000067700000000, -0.0002411200000000 ] - [ -0.0025450700000000, 0.0010400400000000, -0.0070648300000000 ] - [ -0.0006017200000000, -0.0008214100000000, 0.0030332600000000 ] - [ 0.0103523600000000, 0.0011356000000000, -0.0067823800000000 ] - [ 0.0016766500000000, 0.0007811700000000, -0.0008203500000000 ] - [ 0.0000371800000000, 0.0011817800000000, -0.0004824200000000 ] - [ -0.0006051400000000, -0.0010382100000000, 0.0004971300000000 ] - [ -0.0005740100000000, -0.0010252400000000, 0.0006135900000000 ] - [ -0.0001268100000000, 0.0001788200000000, -0.0024238700000000 ] - [ -0.0008291800000000, 0.0009668500000000, -0.0030297000000000 ] - [ 0.0013940200000000, -0.0003039400000000, 0.0066975400000000 ] - [ 0.0010188700000000, -0.0012382500000000, 0.0074319700000000 ] - [ -0.0020188700000000, 0.0020954100000000, -0.0021663000000000 ] - [ -0.0012335800000000, 0.0024555500000000, -0.0017395700000000 ] - [ -0.0009806400000000, 0.0122707000000000, -0.0056550900000000 ] - [ -0.0019960500000000, 0.0130066800000000, -0.0053140200000000 ] - [ -0.0004806200000000, -0.0090169300000000, 0.0054404100000000 ] - [ 0.0009578000000000, -0.0085598600000000, 0.0063386400000000 ] - [ -0.0002741400000000, -0.0011421600000000, -0.0021222400000000 ] - [ -0.0007294800000000, -0.0011087000000000, -0.0022677600000000 ] - [ 0.0005408800000000, -0.0007274800000000, 0.0021684500000000 ] - [ 0.0002088600000000, -0.0016893800000000, 0.0016237000000000 ] - [ 0.0001802900000000, -0.0091749400000000, -0.0053796100000000 ] - [ -0.0003394100000000, -0.0088743900000000, -0.0054482600000000 ] - [ 0.0015476700000000, 0.0129666500000000, 0.0052456000000000 ] - [ 0.0012210700000000, 0.0126374200000000, 0.0051447300000000 ] - [ 0.0023668200000000, 0.0025345600000000, 0.0019970000000000 ] - [ 0.0011644100000000, 0.0022508600000000, 0.0017819000000000 ] - [ -0.0010415500000000, -0.0016502200000000, -0.0065115400000000 ] - [ -0.0017501700000000, -0.0006341600000000, -0.0073678000000000 ] - [ 0.0001325500000000, 0.0007359100000000, 0.0030232800000000 ] - [ 0.0011214300000000, 0.0014678100000000, 0.0021629000000000 ] - [ 0.0038703800000000, -0.0007137400000000, -0.0026276900000000 ] - [ -0.0003591800000000, -0.0011078700000000, -0.0004761200000000 ]- atom: 17 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ 0.0010276200000000, -0.0019469900000000, 0.0011530600000000 ] - [ -0.0003594200000000, -0.0029376500000000, 0.0004153600000000 ] - [ 0.0027782200000000, -0.0010720200000000, -0.0038201100000000 ] - [ -0.0015719200000000, -0.0005738400000000, -0.0037671200000000 ] - [ -0.0013013200000000, 0.0015476300000000, 0.0037493100000000 ] - [ -0.0010382500000000, -0.0044432800000000, 0.0055422700000000 ] - [ -0.0022722500000000, -0.0047052600000000, -0.0023336800000000 ] - [ -0.0021033700000000, -0.0011190900000000, 0.0012869200000000 ] - [ 0.0011900500000000, 0.0028162100000000, 0.0003653900000000 ] - [ -0.0001195500000000, 0.0026475700000000, 0.0003765400000000 ] - [ 0.0028686900000000, 0.0013828500000000, -0.0031787800000000 ] - [ -0.0019019500000000, 0.0007009400000000, -0.0037775300000000 ] - [ 0.0004006600000000, 0.0004435200000000, 0.0037785900000000 ] - [ 0.0005426500000000, 0.0008936800000000, 0.0036594700000000 ] - [ -0.0022129700000000, 0.0026769200000000, 0.0016027500000000 ] - [ -0.0020191200000000, 0.0051879200000000, -0.0036738300000000 ] - [ 0.0653934300000000, 0.0074001600000000, 0.0074096800000000 ] - [ 0.0020932400000000, 0.0063990900000000, 0.0078959900000000 ] - [ -0.0062096700000000, 0.0060554400000000, -0.0078982100000000 ] - [ -0.0050908000000000, 0.0068908200000000, -0.0078659700000000 ] - [ 0.0077237000000000, -0.0066857300000000, 0.0078110200000000 ] - [ 0.0043975200000000, -0.0063469700000000, 0.0079825400000000 ] - [ -0.0063952600000000, -0.0059983400000000, -0.0080787700000000 ] - [ -0.0050166600000000, -0.0073386100000000, -0.0081008900000000 ] - [ -0.0004871700000000, 0.0009083600000000, 0.0003831800000000 ] - [ -0.0003875100000000, 0.0017279200000000, 0.0011780000000000 ] - [ -0.0007548800000000, -0.0008804300000000, -0.0028633700000000 ] - [ -0.0003144600000000, -0.0008310500000000, -0.0028764900000000 ] - [ 0.0012822900000000, 0.0009464200000000, 0.0072866500000000 ] - [ 0.0014803100000000, 0.0010324700000000, 0.0072934700000000 ] - [ 0.0002142200000000, -0.0021823600000000, -0.0016803400000000 ] - [ -0.0162981100000000, -0.0083475600000000, -0.0086659700000000 ] - [ -0.0122183600000000, -0.0218681600000000, -0.0043083500000000 ] - [ -0.0001429900000000, -0.0131416800000000, -0.0054223300000000 ] - [ 0.0011971300000000, 0.0088299600000000, 0.0053934200000000 ] - [ -0.0093166100000000, 0.0190377700000000, 0.0045126800000000 ] - [ -0.0034999100000000, 0.0043737000000000, -0.0022531000000000 ] - [ 0.0003599300000000, 0.0009727200000000, -0.0021183100000000 ] - [ 0.0007595600000000, 0.0020548800000000, 0.0022471500000000 ] - [ 0.0008275400000000, 0.0004105100000000, 0.0023356800000000 ] - [ -0.0006577900000000, 0.0087708000000000, -0.0053052500000000 ] - [ 0.0002711600000000, 0.0087954600000000, -0.0054793400000000 ] - [ 0.0013852900000000, -0.0130920200000000, 0.0053138300000000 ] - [ 0.0016306100000000, -0.0124782100000000, 0.0052801800000000 ] - [ 0.0013757400000000, -0.0023124400000000, 0.0018643400000000 ] - [ 0.0020016100000000, -0.0024048600000000, 0.0020198500000000 ] - [ -0.0097867400000000, 0.0019508500000000, -0.0139314000000000 ] - [ -0.0002267700000000, 0.0009712200000000, -0.0074199800000000 ] - [ 0.0016167000000000, -0.0009068100000000, 0.0027064000000000 ] - [ -0.0094360500000000, -0.0029124900000000, 0.0127685500000000 ] - [ -0.0004803600000000, 0.0012874700000000, -0.0004013900000000 ] - [ 0.0011561400000000, 0.0008875600000000, -0.0007295100000000 ] - [ -0.0005886000000000, -0.0010312500000000, 0.0007197800000000 ] - [ -0.0006206800000000, -0.0010441700000000, 0.0006035500000000 ] - [ -0.0008897600000000, 0.0015557700000000, -0.0033173400000000 ] - [ -0.0001865500000000, 0.0007678900000000, -0.0027110800000000 ] - [ 0.0013829500000000, -0.0017004200000000, 0.0077810500000000 ] - [ 0.0017547700000000, -0.0007670900000000, 0.0070447300000000 ] - [ -0.0012386300000000, 0.0026001900000000, -0.0016109800000000 ] - [ -0.0020251200000000, 0.0022429800000000, -0.0020376000000000 ] - [ -0.0018751000000000, 0.0133835800000000, -0.0049163700000000 ] - [ -0.0008699300000000, 0.0126483500000000, -0.0052469500000000 ] - [ 0.0007057900000000, -0.0088242300000000, 0.0054543000000000 ] - [ -0.0007272200000000, -0.0092724900000000, 0.0045522500000000 ] - [ -0.0008148600000000, -0.0010065400000000, -0.0023257700000000 ] - [ -0.0003605700000000, -0.0010470300000000, -0.0021793900000000 ] - [ 0.0005542300000000, -0.0014200100000000, 0.0022805900000000 ] - [ 0.0008788100000000, -0.0004558900000000, 0.0028283900000000 ] - [ -0.0004047500000000, -0.0086667000000000, -0.0055150500000000 ] - [ 0.0001132700000000, -0.0089634100000000, -0.0054471300000000 ] - [ 0.0013167400000000, 0.0126851000000000, 0.0053163000000000 ] - [ 0.0016411300000000, 0.0130140000000000, 0.0054182300000000 ] - [ 0.0008942700000000, 0.0021662000000000, 0.0017828300000000 ] - [ 0.0020983900000000, 0.0024505300000000, 0.0019965900000000 ] - [ -0.0017313400000000, -0.0003603000000000, -0.0079620700000000 ] - [ -0.0010255200000000, -0.0013755200000000, -0.0071140600000000 ] - [ 0.0008857100000000, 0.0009943600000000, 0.0027161800000000 ] - [ -0.0001030800000000, 0.0002639100000000, 0.0035779200000000 ] - [ -0.0026685300000000, -0.0013519500000000, 0.0013847100000000 ] - [ 0.0015504000000000, -0.0009607900000000, -0.0007358300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007033900000000, 0.0011163600000000, 0.0022828100000000 ] - [ 0.0003754300000000, -0.0022510900000000, 0.0004505600000000 ] - [ 0.0002168500000000, 0.0036247000000000, -0.0040430800000000 ] - [ -0.0007075000000000, -0.0000998400000000, -0.0037280700000000 ] - [ -0.0034938700000000, -0.0007542300000000, 0.0017393600000000 ] - [ 0.0028714500000000, -0.0000094700000000, 0.0026284000000000 ] - [ 0.0007723800000000, -0.0038704400000000, 0.0016745500000000 ] - [ -0.0021296800000000, -0.0041701100000000, 0.0021396000000000 ] - [ 0.0005915600000000, 0.0038813200000000, -0.0000081100000000 ] - [ 0.0004019100000000, 0.0032630800000000, 0.0004346800000000 ] - [ -0.0009025500000000, -0.0004738600000000, -0.0048334100000000 ] - [ -0.0004234600000000, 0.0000807700000000, -0.0037028800000000 ] - [ 0.0008589800000000, 0.0018365400000000, 0.0036074300000000 ] - [ 0.0003120900000000, 0.0018716400000000, 0.0036113600000000 ] - [ 0.0008890400000000, 0.0014695600000000, -0.0025262900000000 ] - [ -0.0018492700000000, -0.0001281000000000, -0.0019145900000000 ] - [ 0.0044519800000000, -0.0593151600000000, 0.0134782900000000 ] - [ 0.0056788900000000, 0.0042002800000000, 0.0080005200000000 ] - [ -0.0060371600000000, 0.0087167900000000, -0.0076468100000000 ] - [ -0.0052027300000000, 0.0089300800000000, -0.0077148200000000 ] - [ 0.0054083400000000, -0.0069268700000000, 0.0084769400000000 ] - [ 0.0057341800000000, -0.0064284200000000, 0.0078085300000000 ] - [ -0.0060810400000000, -0.0067704400000000, -0.0071137700000000 ] - [ -0.0047529500000000, -0.0058533300000000, -0.0076343900000000 ] - [ 0.0003728600000000, 0.0006642800000000, -0.0005438100000000 ] - [ -0.0009018900000000, 0.0009419900000000, 0.0004746000000000 ] - [ -0.0004850300000000, -0.0016659900000000, -0.0028500200000000 ] - [ -0.0004943500000000, -0.0011957000000000, -0.0029102700000000 ] - [ 0.0013105200000000, 0.0000949800000000, 0.0073051100000000 ] - [ 0.0014144200000000, 0.0006601300000000, 0.0072728300000000 ] - [ -0.0011927200000000, -0.0013047600000000, -0.0023105200000000 ] - [ 0.0027080700000000, 0.0032200400000000, -0.0011231500000000 ] - [ 0.0087359600000000, -0.0000617900000000, -0.0070399500000000 ] - [ -0.0004572700000000, -0.0119010500000000, -0.0052520100000000 ] - [ -0.0009028500000000, 0.0093344800000000, 0.0053838700000000 ] - [ -0.0090823600000000, 0.0244708500000000, 0.0042778900000000 ] - [ -0.0041016100000000, 0.0251986000000000, 0.0003873600000000 ] - [ -0.0008741500000000, 0.0015019500000000, -0.0022232500000000 ] - [ -0.0000566600000000, -0.0001815700000000, 0.0022085200000000 ] - [ 0.0008936900000000, -0.0002713200000000, 0.0023336900000000 ] - [ -0.0008205300000000, 0.0074307900000000, -0.0051595400000000 ] - [ -0.0000149100000000, 0.0083675100000000, -0.0054317300000000 ] - [ 0.0020014500000000, -0.0140762500000000, 0.0053951500000000 ] - [ 0.0013743600000000, -0.0131872800000000, 0.0052922100000000 ] - [ 0.0018947100000000, -0.0032589700000000, 0.0015280100000000 ] - [ 0.0017648400000000, -0.0027573900000000, 0.0017939900000000 ] - [ -0.0027866500000000, 0.0041875500000000, -0.0092956500000000 ] - [ -0.0016654200000000, 0.0014783800000000, -0.0072972000000000 ] - [ 0.0007460300000000, -0.0003577600000000, 0.0028139800000000 ] - [ 0.0021841400000000, 0.0020768500000000, 0.0004803300000000 ] - [ 0.0003443600000000, 0.0004700300000000, -0.0022627400000000 ] - [ 0.0006704200000000, 0.0009890600000000, -0.0007491100000000 ] - [ -0.0004765600000000, -0.0013913300000000, 0.0007640300000000 ] - [ -0.0006063900000000, -0.0013335900000000, 0.0006265700000000 ] - [ -0.0006719600000000, 0.0009487100000000, -0.0028469800000000 ] - [ -0.0002419000000000, 0.0008570800000000, -0.0026481600000000 ] - [ 0.0015232100000000, -0.0009144200000000, 0.0077570100000000 ] - [ 0.0012025000000000, -0.0010319300000000, 0.0072855600000000 ] - [ -0.0017798300000000, 0.0021771700000000, -0.0020514800000000 ] - [ -0.0013585900000000, 0.0021444300000000, -0.0019243000000000 ] - [ -0.0014851800000000, 0.0135952700000000, -0.0052458900000000 ] - [ -0.0012224000000000, 0.0131118700000000, -0.0054336800000000 ] - [ -0.0001510900000000, -0.0086792500000000, 0.0055530400000000 ] - [ 0.0002710200000000, -0.0081117900000000, 0.0057932200000000 ] - [ -0.0006854100000000, -0.0019490000000000, -0.0021564400000000 ] - [ -0.0005734100000000, -0.0014758900000000, -0.0021736100000000 ] - [ 0.0004155400000000, -0.0002365100000000, 0.0024061800000000 ] - [ 0.0002733900000000, -0.0007168100000000, 0.0020399800000000 ] - [ -0.0002133900000000, -0.0093705600000000, -0.0055251200000000 ] - [ -0.0000322900000000, -0.0092378900000000, -0.0055246800000000 ] - [ 0.0015230700000000, 0.0123781900000000, 0.0051010900000000 ] - [ 0.0013212400000000, 0.0124207100000000, 0.0052305200000000 ] - [ 0.0012001900000000, 0.0027658200000000, 0.0012114100000000 ] - [ 0.0018253500000000, 0.0025071700000000, 0.0018464400000000 ] - [ -0.0015942800000000, -0.0014190500000000, -0.0065016700000000 ] - [ -0.0013296400000000, -0.0010180300000000, -0.0071290200000000 ] - [ 0.0003942300000000, 0.0007175700000000, 0.0029552100000000 ] - [ 0.0005811700000000, 0.0003452800000000, 0.0038533300000000 ] - [ 0.0010545400000000, 0.0008167800000000, -0.0006977800000000 ] - [ 0.0005711900000000, -0.0007073900000000, -0.0005301900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001920200000000, -0.0065908700000000, -0.0013908500000000 ] - [ 0.0005265600000000, -0.0032087000000000, 0.0004484500000000 ] - [ -0.0014373100000000, -0.0051507600000000, -0.0032873100000000 ] - [ -0.0005065100000000, -0.0014378600000000, -0.0035963700000000 ] - [ 0.0047345800000000, -0.0007696500000000, 0.0056021400000000 ] - [ -0.0016681400000000, -0.0015102000000000, 0.0046942000000000 ] - [ -0.0016633000000000, -0.0016151100000000, -0.0025670100000000 ] - [ 0.0012251200000000, -0.0013145700000000, -0.0030304200000000 ] - [ 0.0003069700000000, 0.0015876500000000, 0.0009072600000000 ] - [ 0.0004935900000000, 0.0022065300000000, 0.0004590100000000 ] - [ -0.0003165800000000, 0.0020170600000000, -0.0024961600000000 ] - [ -0.0007927500000000, 0.0014550300000000, -0.0036217000000000 ] - [ 0.0003603400000000, -0.0003055200000000, 0.0037145700000000 ] - [ 0.0009056300000000, -0.0003403800000000, 0.0037127200000000 ] - [ -0.0017927300000000, 0.0039905600000000, 0.0016277200000000 ] - [ 0.0009554400000000, 0.0055763600000000, 0.0010151900000000 ] - [ 0.0066333300000000, 0.0725101900000000, 0.0023963500000000 ] - [ 0.0055109900000000, 0.0087406700000000, 0.0076785000000000 ] - [ -0.0051557800000000, 0.0042292500000000, -0.0080312300000000 ] - [ -0.0060067600000000, 0.0040022100000000, -0.0079606100000000 ] - [ 0.0057931400000000, -0.0060314600000000, 0.0071970700000000 ] - [ 0.0054646100000000, -0.0065123600000000, 0.0078661500000000 ] - [ -0.0051171700000000, -0.0061564600000000, -0.0085737000000000 ] - [ -0.0064607300000000, -0.0070845800000000, -0.0080359300000000 ] - [ -0.0015534300000000, 0.0014149600000000, 0.0017230600000000 ] - [ -0.0002699900000000, 0.0011337100000000, 0.0006936700000000 ] - [ -0.0005388600000000, -0.0000583900000000, -0.0028468400000000 ] - [ -0.0005343700000000, -0.0005258100000000, -0.0027865900000000 ] - [ 0.0014751600000000, 0.0019263900000000, 0.0072081200000000 ] - [ 0.0013693000000000, 0.0013611700000000, 0.0072361300000000 ] - [ -0.0020767000000000, -0.0034037500000000, -0.0014885000000000 ] - [ -0.0060397200000000, -0.0079237800000000, -0.0026913300000000 ] - [ -0.0112097700000000, -0.0252850200000000, -0.0035914200000000 ] - [ -0.0024020300000000, -0.0137711300000000, -0.0053142300000000 ] - [ 0.0011408400000000, 0.0084579200000000, 0.0055028300000000 ] - [ 0.0088865600000000, -0.0061001900000000, 0.0065700800000000 ] - [ 0.0032568400000000, -0.0241540300000000, -0.0049418000000000 ] - [ -0.0002430500000000, 0.0006749600000000, -0.0022399000000000 ] - [ 0.0011675800000000, 0.0023677200000000, 0.0022518600000000 ] - [ 0.0002171500000000, 0.0024616000000000, 0.0021279000000000 ] - [ 0.0005887400000000, 0.0103681900000000, -0.0057284100000000 ] - [ -0.0002266700000000, 0.0094226700000000, -0.0054561000000000 ] - [ 0.0008699700000000, -0.0116058500000000, 0.0051712700000000 ] - [ 0.0014925400000000, -0.0124914000000000, 0.0052738800000000 ] - [ 0.0013733800000000, -0.0014516400000000, 0.0022722100000000 ] - [ 0.0014982800000000, -0.0019512600000000, 0.0020051300000000 ] - [ -0.0000131700000000, -0.0021518000000000, -0.0052236200000000 ] - [ -0.0011229800000000, 0.0005476100000000, -0.0072151800000000 ] - [ 0.0002806100000000, -0.0013636200000000, 0.0028804100000000 ] - [ -0.0011320900000000, -0.0037764800000000, 0.0051771500000000 ] - [ 0.0008202000000000, 0.0016004500000000, 0.0010786300000000 ] - [ 0.0005002800000000, 0.0010892300000000, -0.0004223000000000 ] - [ -0.0006957700000000, -0.0006882200000000, 0.0004065900000000 ] - [ -0.0005646700000000, -0.0007463000000000, 0.0005474000000000 ] - [ -0.0003547200000000, 0.0007673300000000, -0.0028477600000000 ] - [ -0.0007874400000000, 0.0008625500000000, -0.0030502700000000 ] - [ 0.0012638800000000, -0.0011131700000000, 0.0067543300000000 ] - [ 0.0015822000000000, -0.0009923900000000, 0.0072268300000000 ] - [ -0.0014869100000000, 0.0025348800000000, -0.0017465100000000 ] - [ -0.0019021000000000, 0.0025627000000000, -0.0018741500000000 ] - [ -0.0013895300000000, 0.0120930200000000, -0.0053223500000000 ] - [ -0.0016473200000000, 0.0125669700000000, -0.0051348400000000 ] - [ 0.0003899900000000, -0.0091101800000000, 0.0053321400000000 ] - [ -0.0000302100000000, -0.0096685400000000, 0.0050892000000000 ] - [ -0.0004304700000000, -0.0002385600000000, -0.0023065400000000 ] - [ -0.0005428500000000, -0.0007095900000000, -0.0022876400000000 ] - [ 0.0007005900000000, -0.0019549200000000, 0.0020549200000000 ] - [ 0.0008380400000000, -0.0014676600000000, 0.0024194800000000 ] - [ -0.0000253700000000, -0.0084298000000000, -0.0053610500000000 ] - [ -0.0002084300000000, -0.0085603800000000, -0.0053615700000000 ] - [ 0.0013455300000000, 0.0132956900000000, 0.0054663900000000 ] - [ 0.0015455300000000, 0.0132513500000000, 0.0053365600000000 ] - [ 0.0020707300000000, 0.0019370800000000, 0.0025983200000000 ] - [ 0.0014369100000000, 0.0021975000000000, 0.0019534800000000 ] - [ -0.0011952600000000, -0.0006014500000000, -0.0080099400000000 ] - [ -0.0014611100000000, -0.0010023500000000, -0.0073865500000000 ] - [ 0.0006323500000000, 0.0010073500000000, 0.0027376500000000 ] - [ 0.0004486000000000, 0.0013770000000000, 0.0018405700000000 ] - [ 0.0001095100000000, -0.0028995600000000, -0.0003866200000000 ] - [ 0.0005991200000000, -0.0013698100000000, -0.0006422400000000 ]- atom: 17 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0003280100000000, -0.0026136200000000, 0.0001646100000000 ] - [ 0.0006097100000000, -0.0026620100000000, 0.0003712000000000 ] - [ -0.0004634800000000, -0.0012146500000000, -0.0039677800000000 ] - [ -0.0006038700000000, -0.0008442900000000, -0.0037296200000000 ] - [ 0.0013576700000000, -0.0027031400000000, 0.0022878700000000 ] - [ -0.0006176400000000, -0.0019973000000000, 0.0008870300000000 ] - [ 0.0002900800000000, -0.0004303800000000, -0.0005791000000000 ] - [ -0.0017582000000000, -0.0001305300000000, -0.0005816800000000 ] - [ 0.0005805700000000, 0.0022559200000000, 0.0004061500000000 ] - [ 0.0004963600000000, 0.0025731800000000, 0.0004983200000000 ] - [ 0.0001568800000000, 0.0010771100000000, 0.0037554000000000 ] - [ -0.0006369900000000, 0.0007139400000000, -0.0028896300000000 ] - [ 0.0005217700000000, 0.0005684200000000, 0.0037742300000000 ] - [ 0.0006007000000000, 0.0007034800000000, 0.0037275300000000 ] - [ -0.0038873400000000, 0.0010731600000000, -0.0002551300000000 ] - [ 0.0015159000000000, 0.0012547700000000, 0.0006383700000000 ] - [ 0.0069270200000000, 0.0120654200000000, -0.0501282200000000 ] - [ 0.0055872100000000, 0.0066148800000000, 0.0060277100000000 ] - [ -0.0056509100000000, 0.0062563000000000, -0.0078675300000000 ] - [ -0.0056784200000000, 0.0063329900000000, -0.0078785400000000 ] - [ 0.0057720900000000, -0.0070768400000000, 0.0092442900000000 ] - [ 0.0055243500000000, -0.0064143400000000, 0.0080594100000000 ] - [ -0.0054769900000000, -0.0057190500000000, -0.0072744200000000 ] - [ -0.0054290600000000, -0.0062644200000000, -0.0063910800000000 ] - [ -0.0006497300000000, 0.0010298600000000, 0.0007578100000000 ] - [ -0.0007721600000000, 0.0007863300000000, 0.0004268600000000 ] - [ -0.0005150600000000, -0.0007924500000000, -0.0028539000000000 ] - [ -0.0005086300000000, -0.0008298600000000, -0.0028535700000000 ] - [ 0.0013982600000000, 0.0010833200000000, 0.0072647400000000 ] - [ 0.0013920300000000, 0.0010075700000000, 0.0072645400000000 ] - [ -0.0011661400000000, -0.0026283200000000, -0.0012002500000000 ] - [ 0.0033781500000000, -0.0015081800000000, 0.0038596900000000 ] - [ -0.0030440800000000, -0.0149149800000000, -0.0028672500000000 ] - [ -0.0016506000000000, -0.0127819600000000, -0.0050546200000000 ] - [ 0.0003165200000000, 0.0088590900000000, 0.0056434700000000 ] - [ 0.0004255600000000, 0.0079974300000000, 0.0073161700000000 ] - [ -0.0006150900000000, 0.0041007900000000, -0.0006606100000000 ] - [ -0.0005786800000000, 0.0011424900000000, -0.0020301100000000 ] - [ 0.0006102700000000, 0.0012341100000000, 0.0023007300000000 ] - [ 0.0004974100000000, 0.0011260000000000, 0.0022817200000000 ] - [ -0.0001264000000000, 0.0089577800000000, -0.0053646700000000 ] - [ -0.0002156300000000, 0.0091526800000000, -0.0053979100000000 ] - [ 0.0015357400000000, -0.0128157000000000, 0.0053456400000000 ] - [ 0.0014739000000000, -0.0126895500000000, 0.0053002800000000 ] - [ 0.0016765700000000, -0.0023280800000000, 0.0019606500000000 ] - [ 0.0016358000000000, -0.0022958400000000, 0.0019045400000000 ] - [ 0.0060993700000000, -0.0009400300000000, 0.0033828800000000 ] - [ -0.0004035500000000, 0.0009031200000000, -0.0065304000000000 ] - [ -0.0004052100000000, -0.0009419500000000, 0.0032317100000000 ] - [ -0.0082929800000000, -0.0030295600000000, 0.0173678300000000 ] - [ 0.0005177700000000, 0.0003684600000000, -0.0010748800000000 ] - [ 0.0007761500000000, 0.0009738000000000, -0.0006354000000000 ] - [ -0.0006602100000000, -0.0009848300000000, 0.0006239700000000 ] - [ -0.0005909300000000, -0.0010044200000000, 0.0005903600000000 ] - [ -0.0003004000000000, 0.0017759200000000, -0.0036661000000000 ] - [ -0.0004973200000000, 0.0009126700000000, -0.0030745900000000 ] - [ 0.0011749400000000, -0.0005095200000000, 0.0066784100000000 ] - [ 0.0013627700000000, -0.0009381100000000, 0.0070909100000000 ] - [ -0.0016513200000000, 0.0022188800000000, -0.0020829500000000 ] - [ -0.0016748200000000, 0.0022743200000000, -0.0020492300000000 ] - [ -0.0011401800000000, 0.0128776100000000, -0.0066564300000000 ] - [ -0.0014730500000000, 0.0127908800000000, -0.0054479100000000 ] - [ 0.0002327900000000, -0.0089384400000000, 0.0051922100000000 ] - [ -0.0003171300000000, -0.0089760600000000, 0.0036037700000000 ] - [ -0.0005555000000000, -0.0010505200000000, -0.0023567400000000 ] - [ -0.0005283400000000, -0.0010486900000000, -0.0022633600000000 ] - [ 0.0009929400000000, -0.0020039800000000, 0.0014711300000000 ] - [ 0.0004000700000000, -0.0012017400000000, 0.0019524800000000 ] - [ -0.0001256600000000, -0.0090184700000000, -0.0056567000000000 ] - [ -0.0000729900000000, -0.0089238600000000, -0.0054817300000000 ] - [ 0.0014058300000000, 0.0128776200000000, 0.0051590500000000 ] - [ 0.0013984000000000, 0.0128086200000000, 0.0051909000000000 ] - [ 0.0012133700000000, 0.0019768600000000, 0.0017045000000000 ] - [ 0.0016450400000000, 0.0023281200000000, 0.0018535000000000 ] - [ -0.0012880500000000, -0.0005902800000000, -0.0073774800000000 ] - [ -0.0014591600000000, -0.0009164000000000, -0.0072830900000000 ] - [ 0.0006596000000000, 0.0010571500000000, 0.0028034700000000 ] - [ 0.0003881600000000, 0.0010121500000000, 0.0028877700000000 ] - [ -0.0018264600000000, -0.0013685300000000, 0.0196743900000000 ] - [ 0.0004326900000000, -0.0010822900000000, -0.0004655500000000 ]- atom: 17 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0006118100000000, -0.0027907700000000, 0.0007654600000000 ] - [ 0.0003327000000000, -0.0027458300000000, 0.0005536400000000 ] - [ -0.0007391900000000, -0.0003521900000000, -0.0033080100000000 ] - [ -0.0006005900000000, -0.0007105200000000, -0.0035468200000000 ] - [ -0.0001603500000000, 0.0011436000000000, 0.0049846700000000 ] - [ 0.0018174300000000, 0.0004346900000000, 0.0063789600000000 ] - [ -0.0012253100000000, -0.0049688800000000, -0.0003524300000000 ] - [ 0.0008103300000000, -0.0052632200000000, -0.0003497300000000 ] - [ 0.0003616600000000, 0.0031491300000000, 0.0005158000000000 ] - [ 0.0004434800000000, 0.0028336100000000, 0.0004249800000000 ] - [ -0.0013536500000000, 0.0004732900000000, -0.0110350100000000 ] - [ -0.0005653800000000, 0.0008363300000000, -0.0043859600000000 ] - [ 0.0006846000000000, 0.0009855500000000, 0.0035051700000000 ] - [ 0.0006043700000000, 0.0008468000000000, 0.0035544500000000 ] - [ 0.0029734600000000, 0.0043504400000000, -0.0006548400000000 ] - [ -0.0024666000000000, 0.0041558600000000, -0.0015462300000000 ] - [ 0.0041476700000000, 0.0009140500000000, 0.0657271500000000 ] - [ 0.0055715900000000, 0.0062655300000000, 0.0095367100000000 ] - [ -0.0055027800000000, 0.0066106000000000, -0.0076938400000000 ] - [ -0.0054796800000000, 0.0065393900000000, -0.0076844900000000 ] - [ 0.0053836300000000, -0.0057804400000000, 0.0063194900000000 ] - [ 0.0056375300000000, -0.0064508800000000, 0.0075069900000000 ] - [ -0.0056791100000000, -0.0071618200000000, -0.0082945600000000 ] - [ -0.0057360600000000, -0.0066054000000000, -0.0091735200000000 ] - [ -0.0005601500000000, 0.0010401300000000, 0.0004472000000000 ] - [ -0.0004387400000000, 0.0012825700000000, 0.0007805900000000 ] - [ -0.0004929000000000, -0.0009543500000000, -0.0029142200000000 ] - [ -0.0004986800000000, -0.0009169600000000, -0.0029149000000000 ] - [ 0.0013718300000000, 0.0009168400000000, 0.0071998800000000 ] - [ 0.0013761900000000, 0.0009927100000000, 0.0072012500000000 ] - [ -0.0020906700000000, -0.0020721400000000, -0.0025603900000000 ] - [ -0.0067252300000000, -0.0032126100000000, -0.0076208400000000 ] - [ 0.0001536100000000, -0.0107441600000000, -0.0076692900000000 ] - [ -0.0012184900000000, -0.0128666600000000, -0.0054991600000000 ] - [ -0.0000913500000000, 0.0089959600000000, 0.0052560100000000 ] - [ -0.0001561200000000, 0.0097912700000000, 0.0035968900000000 ] - [ -0.0004616100000000, -0.0018469700000000, -0.0037425300000000 ] - [ -0.0004876700000000, 0.0010032400000000, -0.0024094400000000 ] - [ 0.0004589700000000, 0.0009199600000000, 0.0021428100000000 ] - [ 0.0005677000000000, 0.0010243500000000, 0.0021602800000000 ] - [ -0.0000962000000000, 0.0088967600000000, -0.0055314100000000 ] - [ -0.0000058100000000, 0.0087042000000000, -0.0054995200000000 ] - [ 0.0013324000000000, -0.0128330000000000, 0.0052104200000000 ] - [ 0.0013934200000000, -0.0129570200000000, 0.0052564200000000 ] - [ 0.0015781400000000, -0.0023718000000000, 0.0018019200000000 ] - [ 0.0016179800000000, -0.0024033900000000, 0.0018560400000000 ] - [ -0.0085349600000000, 0.0028610100000000, -0.0175092100000000 ] - [ -0.0023538100000000, 0.0010952300000000, -0.0079312700000000 ] - [ 0.0014094700000000, -0.0008057000000000, 0.0025378200000000 ] - [ 0.0088752200000000, 0.0011733200000000, -0.0110465000000000 ] - [ 0.0006916100000000, 0.0016889100000000, -0.0001343200000000 ] - [ 0.0004351800000000, 0.0010964300000000, -0.0005704000000000 ] - [ -0.0005504300000000, -0.0010863100000000, 0.0005855700000000 ] - [ -0.0006199700000000, -0.0010670300000000, 0.0006193400000000 ] - [ -0.0007055200000000, -0.0000234600000000, -0.0021045300000000 ] - [ -0.0005107400000000, 0.0008346200000000, -0.0026927300000000 ] - [ 0.0015927200000000, -0.0014872700000000, 0.0077888100000000 ] - [ 0.0014067600000000, -0.0010620000000000, 0.0073751100000000 ] - [ -0.0016026400000000, 0.0024809300000000, -0.0016755200000000 ] - [ -0.0015772400000000, 0.0024232000000000, -0.0017106600000000 ] - [ -0.0017261600000000, 0.0127654900000000, -0.0039003600000000 ] - [ -0.0013925900000000, 0.0128539900000000, -0.0051077200000000 ] - [ -0.0000125100000000, -0.0089204100000000, 0.0057067300000000 ] - [ 0.0005462700000000, -0.0088898300000000, 0.0072991300000000 ] - [ -0.0005105700000000, -0.0010985800000000, -0.0020839400000000 ] - [ -0.0005374700000000, -0.0010992000000000, -0.0021765000000000 ] - [ 0.0000641200000000, -0.0001374400000000, 0.0029755500000000 ] - [ 0.0006682700000000, -0.0009472400000000, 0.0024888700000000 ] - [ -0.0000943600000000, -0.0088373600000000, -0.0052413500000000 ] - [ -0.0001485900000000, -0.0089336800000000, -0.0054153300000000 ] - [ 0.0014610800000000, 0.0127692400000000, 0.0053971200000000 ] - [ 0.0014680800000000, 0.0128373400000000, 0.0053648400000000 ] - [ 0.0020471900000000, 0.0027336100000000, 0.0020512500000000 ] - [ 0.0016078500000000, 0.0023727400000000, 0.0019064600000000 ] - [ -0.0014807700000000, -0.0014138600000000, -0.0070900300000000 ] - [ -0.0013099100000000, -0.0010828300000000, -0.0071821500000000 ] - [ 0.0003467500000000, 0.0006889100000000, 0.0029658000000000 ] - [ 0.0006221300000000, 0.0007348600000000, 0.0028764100000000 ] - [ 0.0032501100000000, -0.0006264700000000, -0.0219202400000000 ] - [ 0.0007772900000000, -0.0009889900000000, -0.0007421200000000 ]- atom: 25 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0034369300000000, -0.0021759100000000, 0.0007224400000000 ] - [ -0.0016739800000000, -0.0018389100000000, 0.0000636000000000 ] - [ -0.0005578800000000, -0.0009661800000000, -0.0035729300000000 ] - [ -0.0007048800000000, -0.0007320500000000, -0.0036404000000000 ] - [ 0.0017732700000000, -0.0007154400000000, 0.0039673400000000 ] - [ 0.0000572200000000, -0.0007414700000000, 0.0036976300000000 ] - [ -0.0003117800000000, -0.0027234800000000, -0.0004464600000000 ] - [ -0.0006514600000000, -0.0027155100000000, -0.0004412200000000 ] - [ 0.0003259400000000, 0.0027500800000000, 0.0004624600000000 ] - [ 0.0000109600000000, 0.0028870500000000, 0.0004761600000000 ] - [ -0.0003629900000000, 0.0009237700000000, -0.0037676500000000 ] - [ -0.0008536400000000, 0.0001866600000000, -0.0031998700000000 ] - [ 0.0011261300000000, 0.0008130400000000, 0.0036357800000000 ] - [ 0.0002855900000000, 0.0007326200000000, 0.0035441600000000 ] - [ -0.0002237300000000, 0.0025094800000000, -0.0003998700000000 ] - [ -0.0006928900000000, 0.0027051500000000, -0.0005083200000000 ] - [ 0.0054842200000000, 0.0073896500000000, 0.0077125800000000 ] - [ 0.0053756900000000, 0.0061168300000000, 0.0075937500000000 ] - [ -0.0044992300000000, 0.0066780100000000, -0.0078225100000000 ] - [ -0.0061413300000000, 0.0063555300000000, -0.0075964000000000 ] - [ 0.0055752500000000, -0.0065443700000000, 0.0077032600000000 ] - [ 0.0056132000000000, -0.0064083100000000, 0.0077707200000000 ] - [ -0.0023218600000000, -0.0059642200000000, -0.0102506800000000 ] - [ -0.0065392800000000, -0.0064523100000000, -0.0079468000000000 ] - [ -0.0128467500000000, -0.0037353600000000, 0.0040673500000000 ] - [ -0.0002201500000000, 0.0010793400000000, 0.0005822600000000 ] - [ -0.0001508300000000, -0.0003791500000000, -0.0030244900000000 ] - [ -0.0006485000000000, -0.0010394500000000, -0.0028079300000000 ] - [ 0.0011246100000000, 0.0013325300000000, 0.0070952200000000 ] - [ 0.0015473800000000, 0.0008770600000000, 0.0072738800000000 ] - [ -0.0015134100000000, -0.0011438800000000, -0.0016615400000000 ] - [ -0.0014610100000000, -0.0023978700000000, -0.0018147200000000 ] - [ -0.0015636700000000, -0.0128576500000000, -0.0052657300000000 ] - [ -0.0013367900000000, -0.0127631600000000, -0.0052624100000000 ] - [ 0.0000852200000000, 0.0090990900000000, 0.0054774300000000 ] - [ 0.0002031500000000, 0.0088637800000000, 0.0054465100000000 ] - [ 0.0013011600000000, -0.0007983100000000, -0.0037695300000000 ] - [ -0.0004668700000000, 0.0011967300000000, -0.0021281600000000 ] - [ 0.0004342100000000, 0.0010806300000000, 0.0021725300000000 ] - [ 0.0006358400000000, 0.0011385000000000, 0.0022178600000000 ] - [ 0.0001407800000000, 0.0090103600000000, -0.0056809000000000 ] - [ 0.0009005700000000, 0.0076775500000000, -0.0028016000000000 ] - [ 0.0019760700000000, -0.0118060600000000, 0.0031746500000000 ] - [ 0.0016439800000000, -0.0128885900000000, 0.0052865700000000 ] - [ 0.0017066200000000, -0.0022964500000000, 0.0018933100000000 ] - [ 0.0015720300000000, -0.0024809700000000, 0.0018169800000000 ] - [ -0.0015063400000000, 0.0009626300000000, -0.0073222600000000 ] - [ -0.0012623500000000, 0.0010365700000000, -0.0072426100000000 ] - [ 0.0004120300000000, -0.0008362900000000, 0.0028684300000000 ] - [ 0.0006213100000000, -0.0009636400000000, 0.0028043000000000 ] - [ 0.0005781500000000, 0.0010610000000000, -0.0006187400000000 ] - [ 0.0006374300000000, 0.0010296200000000, -0.0006117200000000 ] - [ -0.0009546000000000, -0.0009572300000000, 0.0006227000000000 ] - [ -0.0004273600000000, -0.0010626000000000, 0.0005633000000000 ] - [ -0.0004362300000000, 0.0008221700000000, -0.0028732100000000 ] - [ -0.0003759500000000, 0.0009711300000000, -0.0030797300000000 ] - [ 0.0007196200000000, -0.0009616100000000, 0.0067786500000000 ] - [ 0.0016302600000000, -0.0010121800000000, 0.0072240600000000 ] - [ -0.0016937000000000, 0.0023801000000000, -0.0018945000000000 ] - [ -0.0015819500000000, 0.0023590300000000, -0.0018580400000000 ] - [ -0.0015112500000000, 0.0128575300000000, -0.0052875800000000 ] - [ -0.0013543500000000, 0.0128741100000000, -0.0052710200000000 ] - [ 0.0000608500000000, -0.0088790900000000, 0.0054388600000000 ] - [ 0.0001493000000000, -0.0089313100000000, 0.0054459100000000 ] - [ -0.0005477800000000, -0.0009251800000000, -0.0022309100000000 ] - [ -0.0004354600000000, -0.0012016900000000, -0.0021942300000000 ] - [ 0.0000954900000000, -0.0007982500000000, 0.0023310700000000 ] - [ 0.0008130800000000, -0.0011388700000000, 0.0022621200000000 ] - [ 0.0000752200000000, -0.0089157700000000, -0.0052869900000000 ] - [ 0.0003076800000000, -0.0096790700000000, -0.0063915800000000 ] - [ 0.0017143400000000, 0.0143676600000000, 0.0082596200000000 ] - [ 0.0016923800000000, 0.0128226200000000, 0.0052338700000000 ] - [ 0.0021532500000000, 0.0021264900000000, 0.0023715600000000 ] - [ 0.0044178800000000, 0.0039443200000000, -0.0004482300000000 ] - [ -0.0014331600000000, -0.0009490200000000, -0.0071997500000000 ] - [ -0.0013314500000000, -0.0009906900000000, -0.0072159100000000 ] - [ 0.0004762700000000, 0.0008757900000000, 0.0028807900000000 ] - [ 0.0005178900000000, 0.0009365700000000, 0.0029438100000000 ] - [ 0.0005173600000000, -0.0011006600000000, -0.0005004700000000 ] - [ 0.0006690200000000, -0.0009625400000000, -0.0005458800000000 ]- atom: 25 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ -0.0027311300000000, -0.0033384000000000, 0.0001746800000000 ] - [ 0.0026097300000000, -0.0035739100000000, 0.0008274200000000 ] - [ -0.0006305300000000, -0.0005736800000000, -0.0037121000000000 ] - [ -0.0004766100000000, -0.0008086200000000, -0.0036427100000000 ] - [ -0.0005939200000000, -0.0008267500000000, 0.0033121300000000 ] - [ 0.0011287100000000, -0.0007970900000000, 0.0035852300000000 ] - [ -0.0006319900000000, -0.0026983700000000, -0.0004423000000000 ] - [ -0.0002921400000000, -0.0027080700000000, -0.0004476300000000 ] - [ 0.0006105000000000, 0.0026693400000000, 0.0004253900000000 ] - [ 0.0009340600000000, 0.0025325500000000, 0.0004118200000000 ] - [ -0.0008263400000000, 0.0006150300000000, -0.0035120400000000 ] - [ -0.0003258200000000, 0.0013523400000000, -0.0040790800000000 ] - [ 0.0000578000000000, 0.0007207800000000, 0.0036476700000000 ] - [ 0.0008996700000000, 0.0008047000000000, 0.0037417700000000 ] - [ -0.0007194700000000, 0.0029152000000000, -0.0004882800000000 ] - [ -0.0002499600000000, 0.0027133800000000, -0.0003785200000000 ] - [ 0.0056602900000000, 0.0054571100000000, 0.0077908200000000 ] - [ 0.0057560300000000, 0.0067578700000000, 0.0079208000000000 ] - [ -0.0066195900000000, 0.0062048700000000, -0.0076765600000000 ] - [ -0.0049848200000000, 0.0065238400000000, -0.0079184600000000 ] - [ 0.0055591600000000, -0.0063312300000000, 0.0077998700000000 ] - [ 0.0055368700000000, -0.0064547000000000, 0.0077309800000000 ] - [ -0.0088359300000000, -0.0069051000000000, -0.0052753500000000 ] - [ -0.0046042800000000, -0.0064226600000000, -0.0075653900000000 ] - [ 0.0119196700000000, 0.0058939200000000, -0.0029723300000000 ] - [ -0.0009527700000000, 0.0009913400000000, 0.0005567300000000 ] - [ -0.0008800300000000, -0.0013591600000000, -0.0027003000000000 ] - [ -0.0003787800000000, -0.0006906600000000, -0.0029195900000000 ] - [ 0.0016702200000000, 0.0006677700000000, 0.0074019900000000 ] - [ 0.0012421900000000, 0.0011227400000000, 0.0072238300000000 ] - [ -0.0017103800000000, -0.0035492500000000, -0.0020826300000000 ] - [ -0.0017569700000000, -0.0022933700000000, -0.0019313400000000 ] - [ -0.0013373800000000, -0.0128413100000000, -0.0052968000000000 ] - [ -0.0015693700000000, -0.0129354100000000, -0.0052985200000000 ] - [ 0.0001641000000000, 0.0087010600000000, 0.0054148500000000 ] - [ 0.0000450700000000, 0.0089410800000000, 0.0054469000000000 ] - [ -0.0024280500000000, 0.0030439300000000, -0.0006471800000000 ] - [ -0.0006368300000000, 0.0010235300000000, -0.0023180800000000 ] - [ 0.0006645700000000, 0.0011404300000000, 0.0022731800000000 ] - [ 0.0004609000000000, 0.0010829600000000, 0.0022282700000000 ] - [ -0.0003923900000000, 0.0087884800000000, -0.0052056900000000 ] - [ -0.0011461300000000, 0.0101105100000000, -0.0080599300000000 ] - [ 0.0009295400000000, -0.0139001000000000, 0.0074006900000000 ] - [ 0.0012580000000000, -0.0128124600000000, 0.0052763900000000 ] - [ 0.0015084500000000, -0.0023897500000000, 0.0018542600000000 ] - [ 0.0016420600000000, -0.0022056100000000, 0.0019297000000000 ] - [ -0.0012826200000000, 0.0010366700000000, -0.0071745900000000 ] - [ -0.0015289000000000, 0.0009655600000000, -0.0072533900000000 ] - [ 0.0006123700000000, -0.0008971000000000, 0.0028571900000000 ] - [ 0.0004026400000000, -0.0007669300000000, 0.0029277900000000 ] - [ 0.0005936100000000, 0.0010089700000000, -0.0005194800000000 ] - [ 0.0005329500000000, 0.0010413900000000, -0.0005269900000000 ] - [ -0.0002160100000000, -0.0011133500000000, 0.0005114400000000 ] - [ -0.0007443700000000, -0.0010092300000000, 0.0005738300000000 ] - [ -0.0005892500000000, 0.0009098500000000, -0.0028566900000000 ] - [ -0.0006615900000000, 0.0007582700000000, -0.0026371900000000 ] - [ 0.0020761500000000, -0.0010389600000000, 0.0077225600000000 ] - [ 0.0011599700000000, -0.0009894500000000, 0.0072725700000000 ] - [ -0.0015253100000000, 0.0023115700000000, -0.0018512500000000 ] - [ -0.0016366100000000, 0.0023302000000000, -0.0018884000000000 ] - [ -0.0013914600000000, 0.0128381900000000, -0.0052733800000000 ] - [ -0.0015480200000000, 0.0128235100000000, -0.0052933400000000 ] - [ 0.0001867900000000, -0.0089244400000000, 0.0054512300000000 ] - [ 0.0001005500000000, -0.0088704500000000, 0.0054417800000000 ] - [ -0.0005484400000000, -0.0012905000000000, -0.0022126100000000 ] - [ -0.0006626200000000, -0.0010163000000000, -0.0022499300000000 ] - [ 0.0010027200000000, -0.0014360800000000, 0.0021186600000000 ] - [ 0.0002824400000000, -0.0010796200000000, 0.0021823600000000 ] - [ -0.0003243800000000, -0.0088901400000000, -0.0056046300000000 ] - [ -0.0005574200000000, -0.0081244600000000, -0.0045058100000000 ] - [ 0.0012001100000000, 0.0113276200000000, 0.0022991500000000 ] - [ 0.0012087800000000, 0.0128743600000000, 0.0053291900000000 ] - [ 0.0010670000000000, 0.0025683600000000, 0.0013735200000000 ] - [ -0.0011547500000000, 0.0007739100000000, 0.0041498800000000 ] - [ -0.0013552600000000, -0.0010496600000000, -0.0072946700000000 ] - [ -0.0014615500000000, -0.0010066400000000, -0.0072790000000000 ] - [ 0.0005491600000000, 0.0008584400000000, 0.0028492600000000 ] - [ 0.0005088800000000, 0.0007980700000000, 0.0027831400000000 ] - [ 0.0006584200000000, -0.0009713600000000, -0.0006399000000000 ] - [ 0.0005000600000000, -0.0011093200000000, -0.0005868600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015013800000000, -0.0012805700000000, 0.0005018200000000 ] - [ 0.0009506800000000, -0.0022838500000000, 0.0004232300000000 ] - [ -0.0006862900000000, -0.0011322100000000, -0.0035559700000000 ] - [ -0.0005580600000000, -0.0010605600000000, -0.0035928800000000 ] - [ 0.0006829800000000, 0.0004975600000000, 0.0045076400000000 ] - [ 0.0005860300000000, -0.0005389900000000, 0.0036210100000000 ] - [ -0.0004324800000000, -0.0029509100000000, -0.0004534500000000 ] - [ -0.0004980500000000, -0.0028377800000000, -0.0004455400000000 ] - [ 0.0001788200000000, 0.0028529500000000, 0.0002738200000000 ] - [ 0.0006503100000000, 0.0028317500000000, 0.0004796300000000 ] - [ -0.0002587500000000, 0.0007945600000000, -0.0035450400000000 ] - [ -0.0007365000000000, 0.0006779500000000, -0.0035117200000000 ] - [ 0.0006912500000000, 0.0003372100000000, 0.0034599400000000 ] - [ 0.0005191900000000, 0.0006545700000000, 0.0035850300000000 ] - [ -0.0003419900000000, 0.0021723900000000, -0.0002838700000000 ] - [ -0.0005216800000000, 0.0025882800000000, -0.0004023900000000 ] - [ 0.0057235300000000, 0.0060692100000000, 0.0077749100000000 ] - [ 0.0049019900000000, 0.0063512600000000, 0.0075163700000000 ] - [ -0.0053411300000000, 0.0058828200000000, -0.0071151800000000 ] - [ -0.0057423700000000, 0.0063951700000000, -0.0077220500000000 ] - [ 0.0056030500000000, -0.0067938100000000, 0.0077343400000000 ] - [ 0.0055892500000000, -0.0067360300000000, 0.0077504700000000 ] - [ -0.0052870600000000, -0.0045890500000000, -0.0081044800000000 ] - [ -0.0056740800000000, -0.0061121300000000, -0.0078317900000000 ] - [ -0.0054056400000000, -0.0099285800000000, -0.0014142200000000 ] - [ -0.0005660900000000, 0.0009360200000000, 0.0006343300000000 ] - [ -0.0004247600000000, -0.0007589200000000, -0.0029336300000000 ] - [ -0.0006361200000000, -0.0007392700000000, -0.0028868000000000 ] - [ 0.0016010700000000, 0.0015335100000000, 0.0070969200000000 ] - [ 0.0013929400000000, 0.0010106100000000, 0.0072181000000000 ] - [ -0.0002067700000000, 0.0008546300000000, -0.0011461400000000 ] - [ -0.0016915100000000, -0.0023413700000000, -0.0018935800000000 ] - [ -0.0014422400000000, -0.0126853100000000, -0.0052662800000000 ] - [ -0.0013706800000000, -0.0126931100000000, -0.0052789800000000 ] - [ 0.0001859400000000, 0.0092749500000000, 0.0055212500000000 ] - [ 0.0001011800000000, 0.0090480300000000, 0.0054555400000000 ] - [ -0.0018479100000000, 0.0016283200000000, -0.0014330100000000 ] - [ -0.0004500200000000, 0.0008687200000000, -0.0022342600000000 ] - [ 0.0005300600000000, 0.0012963200000000, 0.0021615000000000 ] - [ 0.0005655000000000, 0.0011807300000000, 0.0022057800000000 ] - [ -0.0000254400000000, 0.0088853600000000, -0.0055001100000000 ] - [ -0.0010244700000000, 0.0090070900000000, -0.0068306800000000 ] - [ 0.0024698800000000, -0.0123856800000000, 0.0032357600000000 ] - [ 0.0014176900000000, -0.0128758500000000, 0.0053021300000000 ] - [ 0.0017013300000000, -0.0023021800000000, 0.0019209400000000 ] - [ 0.0015422100000000, -0.0022979300000000, 0.0018866700000000 ] - [ -0.0014446700000000, 0.0010371400000000, -0.0072287700000000 ] - [ -0.0012992800000000, 0.0009805100000000, -0.0071634800000000 ] - [ 0.0005231100000000, -0.0008231100000000, 0.0029301000000000 ] - [ 0.0004376600000000, -0.0008534000000000, 0.0029264300000000 ] - [ 0.0005840600000000, 0.0011069200000000, -0.0006273400000000 ] - [ 0.0006154500000000, 0.0010912900000000, -0.0005989000000000 ] - [ -0.0006880500000000, -0.0009923900000000, 0.0006308000000000 ] - [ -0.0005828800000000, -0.0010291400000000, 0.0006012500000000 ] - [ -0.0004910300000000, 0.0007636000000000, -0.0028985500000000 ] - [ -0.0003566200000000, 0.0008381300000000, -0.0029185000000000 ] - [ 0.0011796400000000, -0.0011287500000000, 0.0071616200000000 ] - [ 0.0014244100000000, -0.0010775000000000, 0.0072100100000000 ] - [ -0.0016828800000000, 0.0024763200000000, -0.0018354300000000 ] - [ -0.0016313800000000, 0.0024196900000000, -0.0018514400000000 ] - [ -0.0015168600000000, 0.0129672700000000, -0.0052887400000000 ] - [ -0.0014154500000000, 0.0128783500000000, -0.0052836800000000 ] - [ 0.0001614900000000, -0.0087766200000000, 0.0054363900000000 ] - [ 0.0001202100000000, -0.0088471800000000, 0.0054493600000000 ] - [ -0.0004641200000000, -0.0008413600000000, -0.0022381100000000 ] - [ -0.0005319400000000, -0.0009352500000000, -0.0022371100000000 ] - [ 0.0005555600000000, -0.0002459800000000, 0.0011289200000000 ] - [ 0.0006012900000000, -0.0011286100000000, 0.0021992400000000 ] - [ -0.0000242500000000, -0.0090255100000000, -0.0054436500000000 ] - [ -0.0004242500000000, -0.0089521800000000, -0.0047816900000000 ] - [ 0.0032633900000000, 0.0142166000000000, 0.0092469500000000 ] - [ 0.0014082200000000, 0.0127386200000000, 0.0052740500000000 ] - [ 0.0015484800000000, 0.0021302100000000, 0.0019772700000000 ] - [ 0.0027455000000000, 0.0025315400000000, 0.0012044600000000 ] - [ -0.0013946600000000, -0.0008255600000000, -0.0071967300000000 ] - [ -0.0013763900000000, -0.0009275900000000, -0.0072237700000000 ] - [ 0.0004961200000000, 0.0010095000000000, 0.0029006300000000 ] - [ 0.0005163400000000, 0.0009565400000000, 0.0029126300000000 ] - [ 0.0005450400000000, -0.0010202600000000, -0.0005946200000000 ] - [ 0.0006825800000000, -0.0010177300000000, -0.0006646700000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005494000000000, -0.0041104000000000, 0.0003481800000000 ] - [ 0.0000168100000000, -0.0031068000000000, 0.0004268600000000 ] - [ -0.0004527400000000, -0.0003777800000000, -0.0036734400000000 ] - [ -0.0005862400000000, -0.0004514400000000, -0.0036354100000000 ] - [ 0.0004583800000000, -0.0020154800000000, 0.0027331700000000 ] - [ 0.0005612700000000, -0.0009714100000000, 0.0036040000000000 ] - [ -0.0005350200000000, -0.0024322300000000, -0.0003976100000000 ] - [ -0.0004691600000000, -0.0025465600000000, -0.0004011900000000 ] - [ 0.0007887800000000, 0.0025287200000000, 0.0005736100000000 ] - [ 0.0003200700000000, 0.0025489800000000, 0.0003676800000000 ] - [ -0.0008852700000000, 0.0007228900000000, -0.0036768900000000 ] - [ -0.0004020500000000, 0.0008398200000000, -0.0037121400000000 ] - [ 0.0004519300000000, 0.0011741400000000, 0.0037678200000000 ] - [ 0.0006229300000000, 0.0008610100000000, 0.0036371600000000 ] - [ -0.0006339700000000, 0.0032148100000000, -0.0005658800000000 ] - [ -0.0004538800000000, 0.0027927700000000, -0.0004474000000000 ] - [ 0.0054777900000000, 0.0068208300000000, 0.0077842200000000 ] - [ 0.0063047800000000, 0.0065347000000000, 0.0080373900000000 ] - [ -0.0058650400000000, 0.0070037100000000, -0.0084432300000000 ] - [ -0.0054581000000000, 0.0064940000000000, -0.0078339300000000 ] - [ 0.0056029600000000, -0.0060867800000000, 0.0078323300000000 ] - [ 0.0056147700000000, -0.0061500100000000, 0.0078133200000000 ] - [ -0.0059288800000000, -0.0083100700000000, -0.0073549400000000 ] - [ -0.0055327900000000, -0.0067726500000000, -0.0077288700000000 ] - [ 0.0042387200000000, 0.0119249600000000, 0.0025360000000000 ] - [ -0.0006436900000000, 0.0011382300000000, 0.0005777000000000 ] - [ -0.0005778900000000, -0.0009963700000000, -0.0028576300000000 ] - [ -0.0003635500000000, -0.0010198000000000, -0.0029049200000000 ] - [ 0.0011530500000000, 0.0004394000000000, 0.0073528700000000 ] - [ 0.0013696500000000, 0.0009775200000000, 0.0072303700000000 ] - [ -0.0030208900000000, -0.0054825100000000, -0.0025843400000000 ] - [ -0.0015676800000000, -0.0023625200000000, -0.0018589800000000 ] - [ -0.0014174300000000, -0.0129503400000000, -0.0052910200000000 ] - [ -0.0014891200000000, -0.0129412400000000, -0.0052778100000000 ] - [ 0.0000323000000000, 0.0086036500000000, 0.0053769000000000 ] - [ 0.0001161700000000, 0.0088283100000000, 0.0054418000000000 ] - [ 0.0007676000000000, 0.0005205100000000, -0.0029891200000000 ] - [ -0.0006188000000000, 0.0012734700000000, -0.0021975700000000 ] - [ 0.0005385200000000, 0.0008475100000000, 0.0022691100000000 ] - [ 0.0005027600000000, 0.0009633300000000, 0.0022245600000000 ] - [ -0.0001924000000000, 0.0089908800000000, -0.0053979600000000 ] - [ 0.0008140300000000, 0.0088725800000000, -0.0040582600000000 ] - [ 0.0003824300000000, -0.0132466700000000, 0.0073321000000000 ] - [ 0.0014423600000000, -0.0127591900000000, 0.0052536900000000 ] - [ 0.0015570800000000, -0.0024005800000000, 0.0018307200000000 ] - [ 0.0017174900000000, -0.0024050000000000, 0.0018651700000000 ] - [ -0.0013179700000000, 0.0009500200000000, -0.0072208100000000 ] - [ -0.0014626200000000, 0.0010070200000000, -0.0072839300000000 ] - [ 0.0004781900000000, -0.0009344200000000, 0.0028600000000000 ] - [ 0.0005645000000000, -0.0009030500000000, 0.0028647900000000 ] - [ 0.0006252700000000, 0.0009664200000000, -0.0005863800000000 ] - [ 0.0005939700000000, 0.0009823900000000, -0.0006149200000000 ] - [ -0.0005208600000000, -0.0010799500000000, 0.0005814600000000 ] - [ -0.0006266300000000, -0.0010439000000000, 0.0006107200000000 ] - [ -0.0005111600000000, 0.0009936900000000, -0.0028926200000000 ] - [ -0.0006545900000000, 0.0009156600000000, -0.0028623700000000 ] - [ 0.0015874000000000, -0.0008589500000000, 0.0072916400000000 ] - [ 0.0013374200000000, -0.0009096300000000, 0.0072385600000000 ] - [ -0.0015772600000000, 0.0022283000000000, -0.0019170900000000 ] - [ -0.0016292200000000, 0.0022846700000000, -0.0019012200000000 ] - [ -0.0013423900000000, 0.0126662000000000, -0.0052679400000000 ] - [ -0.0014438400000000, 0.0127555700000000, -0.0052738900000000 ] - [ 0.0000555700000000, -0.0091007900000000, 0.0054603700000000 ] - [ 0.0000971800000000, -0.0090301200000000, 0.0054473600000000 ] - [ -0.0006035100000000, -0.0013010700000000, -0.0021927100000000 ] - [ -0.0005361000000000, -0.0012064700000000, -0.0021941300000000 ] - [ 0.0005133900000000, -0.0018850600000000, 0.0032797400000000 ] - [ 0.0004664300000000, -0.0010153500000000, 0.0022309100000000 ] - [ -0.0001931800000000, -0.0088497200000000, -0.0054539000000000 ] - [ 0.0002090600000000, -0.0089226000000000, -0.0061220300000000 ] - [ -0.0004288800000000, 0.0114108300000000, 0.0012628900000000 ] - [ 0.0014514600000000, 0.0128972900000000, 0.0052823500000000 ] - [ 0.0017132600000000, 0.0025751600000000, 0.0017752700000000 ] - [ 0.0005166100000000, 0.0021700300000000, 0.0025444000000000 ] - [ -0.0013669600000000, -0.0011621300000000, -0.0072521500000000 ] - [ -0.0013857700000000, -0.0010589900000000, -0.0072247700000000 ] - [ 0.0005059000000000, 0.0007476600000000, 0.0028906500000000 ] - [ 0.0004856200000000, 0.0008006400000000, 0.0028784600000000 ] - [ 0.0006651400000000, -0.0010542000000000, -0.0006182000000000 ] - [ 0.0005259600000000, -0.0010560700000000, -0.0005487100000000 ]- atom: 25 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0015708500000000, -0.0020456000000000, 0.0023117900000000 ] - [ 0.0000904700000000, -0.0028012800000000, 0.0015367500000000 ] - [ -0.0005180200000000, -0.0006803600000000, -0.0036218300000000 ] - [ -0.0006531200000000, -0.0007353600000000, -0.0035451100000000 ] - [ 0.0003992900000000, -0.0004681200000000, 0.0036141100000000 ] - [ 0.0008328300000000, -0.0007416200000000, 0.0034278200000000 ] - [ -0.0005137600000000, -0.0027505900000000, -0.0006631700000000 ] - [ -0.0004434700000000, -0.0027460400000000, -0.0005441300000000 ] - [ 0.0003837600000000, 0.0025597400000000, -0.0010460400000000 ] - [ 0.0005762300000000, 0.0024416800000000, -0.0006286800000000 ] - [ -0.0011103700000000, 0.0010821500000000, -0.0038813800000000 ] - [ -0.0002418500000000, 0.0014030500000000, -0.0039043100000000 ] - [ 0.0006401300000000, 0.0000452500000000, 0.0039058300000000 ] - [ 0.0006379600000000, 0.0006821300000000, 0.0037316800000000 ] - [ -0.0003676400000000, 0.0028919500000000, 0.0001294200000000 ] - [ -0.0004361400000000, 0.0026830200000000, -0.0003177000000000 ] - [ 0.0058229300000000, 0.0052666200000000, 0.0079302500000000 ] - [ 0.0050274100000000, 0.0063127000000000, 0.0075934000000000 ] - [ -0.0058181500000000, 0.0080868300000000, -0.0082318800000000 ] - [ -0.0054523200000000, 0.0065855000000000, -0.0078005900000000 ] - [ 0.0054860500000000, -0.0065943700000000, 0.0077919200000000 ] - [ 0.0056045100000000, -0.0064581600000000, 0.0077548600000000 ] - [ -0.0075422500000000, -0.0065356200000000, 0.0125156800000000 ] - [ -0.0054525100000000, -0.0063651200000000, -0.0076316500000000 ] - [ 0.0029860600000000, -0.0008881300000000, -0.0401324400000000 ] - [ -0.0006331200000000, 0.0010573000000000, 0.0004065600000000 ] - [ -0.0005862000000000, -0.0009787900000000, -0.0029122600000000 ] - [ -0.0003314900000000, -0.0010206800000000, -0.0031604200000000 ] - [ 0.0012485200000000, 0.0006750500000000, 0.0070036600000000 ] - [ 0.0013642800000000, 0.0010136400000000, 0.0071693700000000 ] - [ -0.0008819700000000, -0.0008569900000000, -0.0020402000000000 ] - [ -0.0017920600000000, -0.0022590700000000, -0.0019786100000000 ] - [ -0.0013744500000000, -0.0127531300000000, -0.0053152800000000 ] - [ -0.0014189000000000, -0.0128050500000000, -0.0053063900000000 ] - [ 0.0001810900000000, 0.0090843500000000, 0.0054837500000000 ] - [ 0.0000289500000000, 0.0090241100000000, 0.0054389500000000 ] - [ -0.0025139700000000, 0.0026737200000000, -0.0012601000000000 ] - [ -0.0004570600000000, 0.0010379700000000, -0.0022883100000000 ] - [ 0.0004914900000000, 0.0009330200000000, 0.0022601600000000 ] - [ 0.0005094700000000, 0.0010498000000000, 0.0022308400000000 ] - [ -0.0001518500000000, 0.0088470600000000, -0.0053556700000000 ] - [ 0.0021677500000000, 0.0072847100000000, -0.0020050800000000 ] - [ -0.0011123800000000, -0.0152714500000000, 0.0098434100000000 ] - [ 0.0014653800000000, -0.0128557700000000, 0.0052831700000000 ] - [ 0.0015462900000000, -0.0023535100000000, 0.0019198200000000 ] - [ 0.0017671200000000, -0.0025506800000000, 0.0019075000000000 ] - [ -0.0015193100000000, 0.0012220300000000, -0.0069433700000000 ] - [ -0.0013750500000000, 0.0009651800000000, -0.0070970200000000 ] - [ 0.0007158800000000, -0.0007852200000000, 0.0031198700000000 ] - [ 0.0004003800000000, -0.0008181900000000, 0.0030498500000000 ] - [ 0.0005908500000000, 0.0010505900000000, -0.0004654000000000 ] - [ 0.0005972100000000, 0.0010229800000000, -0.0004931000000000 ] - [ -0.0005803200000000, -0.0010549500000000, 0.0013358600000000 ] - [ -0.0006486900000000, -0.0010243000000000, 0.0007265300000000 ] - [ -0.0004211600000000, 0.0008712400000000, -0.0028389200000000 ] - [ -0.0026361500000000, 0.0001356700000000, 0.0001701100000000 ] - [ 0.0023933800000000, -0.0013040900000000, 0.0089121600000000 ] - [ 0.0011961500000000, -0.0009670000000000, 0.0072531700000000 ] - [ -0.0016223300000000, 0.0023793400000000, -0.0018184900000000 ] - [ -0.0015910500000000, 0.0023713400000000, -0.0018427400000000 ] - [ -0.0013679500000000, 0.0126680100000000, -0.0052322400000000 ] - [ -0.0014710700000000, 0.0127755800000000, -0.0052717100000000 ] - [ 0.0000644200000000, -0.0090700000000000, 0.0054960800000000 ] - [ 0.0001586400000000, -0.0089189200000000, 0.0054630000000000 ] - [ -0.0004113700000000, -0.0007124000000000, -0.0021807400000000 ] - [ -0.0006402600000000, -0.0009197800000000, -0.0021987000000000 ] - [ 0.0009527100000000, -0.0033665100000000, 0.0026950500000000 ] - [ 0.0004688300000000, -0.0011859600000000, 0.0021954400000000 ] - [ -0.0001068200000000, -0.0089370700000000, -0.0054785500000000 ] - [ -0.0013078600000000, -0.0074406000000000, -0.0048109300000000 ] - [ 0.0050919500000000, 0.0171114800000000, 0.0104510900000000 ] - [ 0.0013497700000000, 0.0128459600000000, 0.0052835900000000 ] - [ 0.0017303100000000, 0.0024770000000000, 0.0017629700000000 ] - [ -0.0006410600000000, 0.0017226000000000, 0.0019053800000000 ] - [ -0.0013866500000000, -0.0009800300000000, -0.0073480800000000 ] - [ -0.0013940600000000, -0.0009843800000000, -0.0072923400000000 ] - [ 0.0004904600000000, 0.0008749600000000, 0.0028118400000000 ] - [ 0.0005229100000000, 0.0008759900000000, 0.0028104300000000 ] - [ 0.0007105000000000, -0.0010171400000000, -0.0009330600000000 ] - [ 0.0006610000000000, -0.0010892500000000, -0.0008165200000000 ]- atom: 25 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ -0.0006433400000000, -0.0033579400000000, -0.0014143000000000 ] - [ 0.0008876300000000, -0.0025955500000000, -0.0006522800000000 ] - [ -0.0006545200000000, -0.0008608500000000, -0.0036261800000000 ] - [ -0.0005171300000000, -0.0008039800000000, -0.0037043600000000 ] - [ 0.0007797900000000, -0.0009931400000000, 0.0038221900000000 ] - [ 0.0003385700000000, -0.0007944400000000, 0.0038241300000000 ] - [ -0.0004453700000000, -0.0026484200000000, -0.0002208800000000 ] - [ -0.0005156900000000, -0.0026508000000000, -0.0003390600000000 ] - [ 0.0005795700000000, 0.0028356200000000, 0.0019291000000000 ] - [ 0.0003789000000000, 0.0029593400000000, 0.0015122800000000 ] - [ -0.0000559600000000, 0.0004555300000000, -0.0033690400000000 ] - [ -0.0009333000000000, 0.0001314000000000, -0.0033478700000000 ] - [ 0.0005325700000000, 0.0014887300000000, 0.0033376900000000 ] - [ 0.0005320100000000, 0.0008548200000000, 0.0035158200000000 ] - [ -0.0005940100000000, 0.0025017700000000, -0.0010179000000000 ] - [ -0.0005249700000000, 0.0027103700000000, -0.0005676400000000 ] - [ 0.0053737400000000, 0.0076068300000000, 0.0076231900000000 ] - [ 0.0061672300000000, 0.0065608800000000, 0.0079683500000000 ] - [ -0.0053733900000000, 0.0047887500000000, -0.0073023000000000 ] - [ -0.0057374200000000, 0.0062884900000000, -0.0077464600000000 ] - [ 0.0057091400000000, -0.0062795800000000, 0.0077644200000000 ] - [ 0.0055917800000000, -0.0064165400000000, 0.0077973500000000 ] - [ -0.0034363900000000, -0.0062399000000000, -0.0290972000000000 ] - [ -0.0057500800000000, -0.0065104600000000, -0.0079291100000000 ] - [ -0.0043499600000000, 0.0029220400000000, 0.0421199800000000 ] - [ -0.0005689800000000, 0.0010135200000000, 0.0007914700000000 ] - [ -0.0004244800000000, -0.0007647000000000, -0.0028537000000000 ] - [ -0.0006835300000000, -0.0007226800000000, -0.0026064400000000 ] - [ 0.0015243600000000, 0.0013280300000000, 0.0074600200000000 ] - [ 0.0014070200000000, 0.0009817400000000, 0.0072964300000000 ] - [ -0.0023727300000000, -0.0038523700000000, -0.0017180500000000 ] - [ -0.0014565800000000, -0.0024393300000000, -0.0017735300000000 ] - [ -0.0014949800000000, -0.0128961300000000, -0.0052432700000000 ] - [ -0.0014517400000000, -0.0128441600000000, -0.0052513400000000 ] - [ 0.0000456900000000, 0.0087689100000000, 0.0054127800000000 ] - [ 0.0001989300000000, 0.0088303000000000, 0.0054581400000000 ] - [ 0.0014284600000000, -0.0005090600000000, -0.0031805600000000 ] - [ -0.0006162600000000, 0.0011225500000000, -0.0021519300000000 ] - [ 0.0005804900000000, 0.0012311600000000, 0.0021779000000000 ] - [ 0.0005624900000000, 0.0011138200000000, 0.0022081900000000 ] - [ -0.0000732200000000, 0.0090056900000000, -0.0055439400000000 ] - [ -0.0023566300000000, 0.0105451100000000, -0.0088489800000000 ] - [ 0.0039293300000000, -0.0104293400000000, 0.0007954300000000 ] - [ 0.0014051700000000, -0.0127956500000000, 0.0052739000000000 ] - [ 0.0016997400000000, -0.0023443500000000, 0.0018301700000000 ] - [ 0.0014791500000000, -0.0021484400000000, 0.0018422300000000 ] - [ -0.0012557900000000, 0.0007754400000000, -0.0075243900000000 ] - [ -0.0013959400000000, 0.0010301500000000, -0.0073691600000000 ] - [ 0.0002990200000000, -0.0009575100000000, 0.0026433400000000 ] - [ 0.0006117100000000, -0.0009289800000000, 0.0027159900000000 ] - [ 0.0006114300000000, 0.0010215100000000, -0.0007336500000000 ] - [ 0.0006049100000000, 0.0010491900000000, -0.0007060400000000 ] - [ -0.0006207500000000, -0.0010160100000000, -0.0001389600000000 ] - [ -0.0005526900000000, -0.0010477200000000, 0.0004711600000000 ] - [ -0.0005936600000000, 0.0008758800000000, -0.0029256600000000 ] - [ 0.0016485400000000, 0.0016154300000000, -0.0059630600000000 ] - [ 0.0003682800000000, -0.0006938000000000, 0.0055498000000000 ] - [ 0.0015784300000000, -0.0010286600000000, 0.0072151700000000 ] - [ -0.0016269700000000, 0.0023208100000000, -0.0019324800000000 ] - [ -0.0016581500000000, 0.0023276000000000, -0.0019086800000000 ] - [ -0.0015024600000000, 0.0129824400000000, -0.0053251500000000 ] - [ -0.0013981300000000, 0.0128744200000000, -0.0052869500000000 ] - [ 0.0001625700000000, -0.0087826100000000, 0.0054002400000000 ] - [ 0.0000685400000000, -0.0089342700000000, 0.0054326300000000 ] - [ -0.0006606100000000, -0.0014500800000000, -0.0022576700000000 ] - [ -0.0004310800000000, -0.0012408800000000, -0.0022399100000000 ] - [ 0.0001146500000000, 0.0012221400000000, 0.0017411300000000 ] - [ 0.0006042800000000, -0.0009765600000000, 0.0022441800000000 ] - [ -0.0001206900000000, -0.0089161800000000, -0.0054143800000000 ] - [ 0.0010877900000000, -0.0104247700000000, -0.0060817100000000 ] - [ -0.0022774300000000, 0.0084684600000000, 0.0000402500000000 ] - [ 0.0015207900000000, 0.0128042800000000, 0.0052757300000000 ] - [ 0.0015240800000000, 0.0022190900000000, 0.0019949600000000 ] - [ 0.0039052900000000, 0.0029750900000000, 0.0018532000000000 ] - [ -0.0013842500000000, -0.0010125600000000, -0.0071163200000000 ] - [ -0.0013779300000000, -0.0010085900000000, -0.0071729600000000 ] - [ 0.0005217900000000, 0.0008744100000000, 0.0029548900000000 ] - [ 0.0004899800000000, 0.0008730400000000, 0.0029555900000000 ] - [ 0.0004921600000000, -0.0010551500000000, -0.0002654400000000 ] - [ 0.0005412100000000, -0.0009826400000000, -0.0003805200000000 ]- atom: 27 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0016226600000000, -0.0022267000000000, 0.0003756200000000 ] - [ -0.0001070700000000, -0.0020891700000000, 0.0002579600000000 ] - [ 0.0003547200000000, -0.0007537200000000, -0.0035263100000000 ] - [ -0.0013003200000000, -0.0013223800000000, -0.0035521800000000 ] - [ 0.0004131500000000, -0.0008381000000000, 0.0035812800000000 ] - [ 0.0008012400000000, -0.0005131700000000, 0.0036726600000000 ] - [ -0.0006492700000000, -0.0026449400000000, -0.0005409800000000 ] - [ -0.0003068600000000, -0.0030487900000000, -0.0003297700000000 ] - [ 0.0006870500000000, 0.0025259400000000, 0.0005117900000000 ] - [ -0.0000275600000000, 0.0028306400000000, 0.0005120700000000 ] - [ -0.0005439800000000, 0.0007364200000000, -0.0035963300000000 ] - [ -0.0006590700000000, 0.0007796900000000, -0.0036180100000000 ] - [ 0.0001309200000000, 0.0009008700000000, 0.0040768500000000 ] - [ 0.0034724700000000, 0.0011536500000000, 0.0060486200000000 ] - [ -0.0006559200000000, 0.0027677800000000, -0.0004068800000000 ] - [ -0.0002403800000000, 0.0026999100000000, -0.0004520200000000 ] - [ 0.0058246800000000, 0.0064470100000000, 0.0077608500000000 ] - [ 0.0053741100000000, 0.0064438100000000, 0.0077625800000000 ] - [ -0.0066778800000000, 0.0061962600000000, -0.0086970600000000 ] - [ 0.0042640700000000, 0.0048011200000000, -0.0160620500000000 ] - [ 0.0059562900000000, -0.0062660400000000, 0.0079763800000000 ] - [ 0.0052495700000000, -0.0066956500000000, 0.0077673000000000 ] - [ -0.0059487300000000, -0.0065442900000000, -0.0076210000000000 ] - [ -0.0049573300000000, -0.0063600300000000, -0.0078752400000000 ] - [ -0.0002429100000000, 0.0011124600000000, 0.0005149700000000 ] - [ -0.0007414600000000, 0.0009001400000000, 0.0007639900000000 ] - [ -0.0283829500000000, -0.0005442000000000, 0.0033153500000000 ] - [ 0.0006709300000000, -0.0008942800000000, -0.0029724900000000 ] - [ 0.0094577500000000, 0.0011753500000000, 0.0082217000000000 ] - [ 0.0085394100000000, 0.0009316500000000, 0.0066010100000000 ] - [ -0.0015140100000000, -0.0023299500000000, -0.0018535500000000 ] - [ -0.0017219500000000, -0.0024039900000000, -0.0018893400000000 ] - [ -0.0012861300000000, -0.0132246500000000, -0.0052773700000000 ] - [ -0.0014176100000000, -0.0126972500000000, -0.0052656700000000 ] - [ 0.0002434400000000, 0.0089668900000000, 0.0054383100000000 ] - [ -0.0000692100000000, 0.0088425100000000, 0.0055059300000000 ] - [ -0.0006067900000000, 0.0012915000000000, -0.0021055000000000 ] - [ -0.0004757800000000, 0.0009380300000000, -0.0022235100000000 ] - [ 0.0007514200000000, 0.0010086300000000, 0.0023199200000000 ] - [ 0.0010260500000000, 0.0022862000000000, 0.0017537500000000 ] - [ -0.0011027800000000, 0.0085244000000000, -0.0053546700000000 ] - [ 0.0001380000000000, 0.0090076800000000, -0.0054582800000000 ] - [ 0.0014616400000000, -0.0127482200000000, 0.0054541400000000 ] - [ 0.0019080200000000, -0.0134040900000000, 0.0052386600000000 ] - [ 0.0007997200000000, -0.0021119700000000, 0.0042673100000000 ] - [ 0.0020257200000000, -0.0024302900000000, 0.0019181300000000 ] - [ -0.0013789200000000, 0.0009968200000000, -0.0072072300000000 ] - [ -0.0013756600000000, 0.0010074300000000, -0.0072334500000000 ] - [ 0.0005639200000000, -0.0008665400000000, 0.0028699300000000 ] - [ 0.0004350500000000, -0.0008730100000000, 0.0028999300000000 ] - [ 0.0005061200000000, 0.0010140300000000, -0.0003831400000000 ] - [ 0.0007148600000000, 0.0010999100000000, -0.0006944600000000 ] - [ -0.0005302200000000, -0.0010464100000000, 0.0006772100000000 ] - [ -0.0004662100000000, -0.0011856300000000, -0.0015467900000000 ] - [ -0.0005814200000000, 0.0008834900000000, -0.0029332700000000 ] - [ -0.0004166700000000, 0.0008523300000000, -0.0029053800000000 ] - [ 0.0014061500000000, -0.0009390500000000, 0.0072456700000000 ] - [ 0.0013529000000000, -0.0011072900000000, 0.0071760200000000 ] - [ -0.0014381400000000, 0.0023091200000000, -0.0018582100000000 ] - [ -0.0019681600000000, 0.0025864500000000, -0.0018738100000000 ] - [ -0.0014193300000000, 0.0127926800000000, -0.0052862500000000 ] - [ -0.0014580300000000, 0.0128926400000000, -0.0052789800000000 ] - [ 0.0002006700000000, -0.0088790500000000, 0.0054362400000000 ] - [ 0.0000329900000000, -0.0089494600000000, 0.0054074500000000 ] - [ -0.0005720200000000, -0.0012079900000000, -0.0021632000000000 ] - [ -0.0001730600000000, -0.0009285900000000, -0.0021781200000000 ] - [ 0.0005797000000000, -0.0010706500000000, 0.0022209000000000 ] - [ 0.0004817700000000, -0.0010896500000000, 0.0022057200000000 ] - [ -0.0011034100000000, -0.0085076900000000, -0.0059323300000000 ] - [ 0.0000538400000000, -0.0089334500000000, -0.0054630300000000 ] - [ 0.0015533600000000, 0.0128850300000000, 0.0051129700000000 ] - [ 0.0014187200000000, 0.0125421500000000, 0.0052368200000000 ] - [ 0.0013736600000000, 0.0025041600000000, 0.0016411100000000 ] - [ 0.0017809000000000, 0.0023119400000000, 0.0019453600000000 ] - [ -0.0013640200000000, -0.0010889500000000, -0.0074447000000000 ] - [ -0.0013380900000000, -0.0007763400000000, -0.0071811400000000 ] - [ 0.0006572900000000, 0.0008702800000000, 0.0028889600000000 ] - [ -0.0002473900000000, 0.0007882900000000, 0.0028395500000000 ] - [ 0.0005704900000000, -0.0010419700000000, -0.0006066000000000 ] - [ 0.0006112400000000, -0.0010217600000000, -0.0005726600000000 ]- atom: 27 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ -0.0006188100000000, -0.0031085000000000, 0.0004734200000000 ] - [ 0.0010587300000000, -0.0033105900000000, 0.0005956500000000 ] - [ -0.0014669500000000, -0.0008034300000000, -0.0036914200000000 ] - [ 0.0001484300000000, -0.0001833600000000, -0.0036905900000000 ] - [ 0.0007368000000000, -0.0006725400000000, 0.0036536900000000 ] - [ 0.0003498600000000, -0.0009923200000000, 0.0035660100000000 ] - [ -0.0003066500000000, -0.0027464700000000, -0.0003124100000000 ] - [ -0.0006484600000000, -0.0023455400000000, -0.0005214200000000 ] - [ 0.0002726900000000, 0.0028656300000000, 0.0003426700000000 ] - [ 0.0009828300000000, 0.0025590200000000, 0.0003427200000000 ] - [ -0.0006059600000000, 0.0007768100000000, -0.0036380500000000 ] - [ -0.0004881300000000, 0.0007332100000000, -0.0036189900000000 ] - [ 0.0010216500000000, 0.0006086000000000, 0.0031674600000000 ] - [ -0.0023749700000000, 0.0003343800000000, 0.0010966500000000 ] - [ -0.0003062000000000, 0.0026254000000000, -0.0004486500000000 ] - [ -0.0007260300000000, 0.0026865400000000, -0.0004017900000000 ] - [ 0.0053907100000000, 0.0064327100000000, 0.0077665500000000 ] - [ 0.0058350800000000, 0.0064450600000000, 0.0077621800000000 ] - [ -0.0045287200000000, 0.0066883300000000, -0.0068422000000000 ] - [ -0.0156000200000000, 0.0081442800000000, 0.0007881900000000 ] - [ 0.0052592000000000, -0.0066208600000000, 0.0075590600000000 ] - [ 0.0059594900000000, -0.0061869500000000, 0.0077631300000000 ] - [ -0.0052660000000000, -0.0063438000000000, -0.0079093400000000 ] - [ -0.0062572900000000, -0.0065220300000000, -0.0076599900000000 ] - [ -0.0009567700000000, 0.0009619600000000, 0.0006754100000000 ] - [ -0.0004570700000000, 0.0011750000000000, 0.0004271300000000 ] - [ 0.0274740200000000, -0.0012477800000000, -0.0093475900000000 ] - [ -0.0016772200000000, -0.0008571200000000, -0.0028107600000000 ] - [ -0.0064957200000000, 0.0008184400000000, 0.0062547000000000 ] - [ -0.0059432900000000, 0.0010636400000000, 0.0078759500000000 ] - [ -0.0017351900000000, -0.0023721300000000, -0.0018962300000000 ] - [ -0.0015263200000000, -0.0022975800000000, -0.0018606400000000 ] - [ -0.0015844900000000, -0.0124293300000000, -0.0052797900000000 ] - [ -0.0014531100000000, -0.0129539300000000, -0.0052906100000000 ] - [ -0.0000189400000000, 0.0088965100000000, 0.0054571800000000 ] - [ 0.0002941600000000, 0.0090213900000000, 0.0053894100000000 ] - [ -0.0004680700000000, 0.0008770900000000, -0.0023292100000000 ] - [ -0.0005994500000000, 0.0012272400000000, -0.0022120400000000 ] - [ 0.0003220300000000, 0.0011572500000000, 0.0021148000000000 ] - [ 0.0000478700000000, -0.0001239800000000, 0.0026860800000000 ] - [ 0.0008788700000000, 0.0093267800000000, -0.0055512100000000 ] - [ -0.0003631800000000, 0.0088567300000000, -0.0054361600000000 ] - [ 0.0014075900000000, -0.0129034200000000, 0.0051024600000000 ] - [ 0.0009640300000000, -0.0122520300000000, 0.0053168800000000 ] - [ 0.0024399900000000, -0.0025939400000000, -0.0005181400000000 ] - [ 0.0012230300000000, -0.0022694900000000, 0.0018335500000000 ] - [ -0.0013897600000000, 0.0009935200000000, -0.0072521100000000 ] - [ -0.0013914400000000, 0.0009831500000000, -0.0072248700000000 ] - [ 0.0004425100000000, -0.0008860600000000, 0.0029131300000000 ] - [ 0.0005715800000000, -0.0008791400000000, 0.0028839700000000 ] - [ 0.0006922000000000, 0.0010608700000000, -0.0008084000000000 ] - [ 0.0004841400000000, 0.0009748000000000, -0.0004983100000000 ] - [ -0.0006691400000000, -0.0010280700000000, 0.0005129600000000 ] - [ -0.0007346200000000, -0.0008892100000000, 0.0027464400000000 ] - [ -0.0004252100000000, 0.0008666100000000, -0.0028509300000000 ] - [ -0.0005911200000000, 0.0008998200000000, -0.0028773000000000 ] - [ 0.0013621600000000, -0.0010514700000000, 0.0072145400000000 ] - [ 0.0014158800000000, -0.0008834500000000, 0.0072838400000000 ] - [ -0.0018120400000000, 0.0023931800000000, -0.0018924500000000 ] - [ -0.0012817000000000, 0.0021151800000000, -0.0018761800000000 ] - [ -0.0014507300000000, 0.0128565000000000, -0.0052698700000000 ] - [ -0.0014112300000000, 0.0127569000000000, -0.0052784600000000 ] - [ 0.0000231300000000, -0.0089858000000000, 0.0054582100000000 ] - [ 0.0001912900000000, -0.0089142700000000, 0.0054876000000000 ] - [ -0.0005023400000000, -0.0009560000000000, -0.0022735100000000 ] - [ -0.0008988800000000, -0.0012334300000000, -0.0022558800000000 ] - [ 0.0004944700000000, -0.0010979100000000, 0.0022141700000000 ] - [ 0.0005926700000000, -0.0010771400000000, 0.0022292100000000 ] - [ 0.0008744400000000, -0.0093692600000000, -0.0049404900000000 ] - [ -0.0002790400000000, -0.0089288900000000, -0.0054314800000000 ] - [ 0.0013173300000000, 0.0127667000000000, 0.0054444100000000 ] - [ 0.0014533600000000, 0.0131087900000000, 0.0053219300000000 ] - [ 0.0018762100000000, 0.0021983400000000, 0.0021089500000000 ] - [ 0.0014670300000000, 0.0023890100000000, 0.0018055000000000 ] - [ -0.0014045900000000, -0.0008996500000000, -0.0070129200000000 ] - [ -0.0014280800000000, -0.0012115000000000, -0.0072760100000000 ] - [ 0.0003490400000000, 0.0008821600000000, 0.0028949000000000 ] - [ 0.0012525700000000, 0.0009876200000000, 0.0029560700000000 ] - [ 0.0006285100000000, -0.0010334500000000, -0.0005838000000000 ] - [ 0.0005873800000000, -0.0010533600000000, -0.0006165700000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009926300000000, -0.0002048000000000, 0.0005585700000000 ] - [ 0.0006271300000000, -0.0024983000000000, 0.0004264500000000 ] - [ -0.0006710300000000, 0.0004991000000000, -0.0039339900000000 ] - [ -0.0007665200000000, -0.0005538100000000, -0.0037279600000000 ] - [ 0.0004861400000000, -0.0009622800000000, 0.0035811100000000 ] - [ 0.0009196400000000, -0.0013292700000000, 0.0036651800000000 ] - [ -0.0003378500000000, -0.0028367200000000, -0.0004005000000000 ] - [ -0.0005759800000000, -0.0030001100000000, -0.0004213800000000 ] - [ 0.0000431500000000, 0.0032497800000000, 0.0004168200000000 ] - [ 0.0005990200000000, 0.0028707000000000, 0.0004080300000000 ] - [ -0.0006668500000000, 0.0002446600000000, -0.0036010200000000 ] - [ -0.0005428300000000, 0.0005329500000000, -0.0036355500000000 ] - [ 0.0006671700000000, 0.0011062200000000, 0.0036408400000000 ] - [ 0.0007857700000000, 0.0021311000000000, 0.0039780300000000 ] - [ -0.0003379700000000, 0.0024971200000000, -0.0004817300000000 ] - [ -0.0008993100000000, 0.0021027200000000, -0.0003506700000000 ] - [ 0.0056475000000000, 0.0056688200000000, 0.0078799400000000 ] - [ 0.0056001500000000, 0.0061444400000000, 0.0078404300000000 ] - [ -0.0056779100000000, 0.0069821600000000, -0.0077247800000000 ] - [ -0.0076390500000000, 0.0093929600000000, -0.0057411000000000 ] - [ 0.0063258100000000, -0.0063872200000000, 0.0069179900000000 ] - [ 0.0055427000000000, -0.0064778600000000, 0.0077601200000000 ] - [ -0.0057671500000000, -0.0066165700000000, -0.0076193400000000 ] - [ -0.0050391600000000, -0.0069854100000000, -0.0076517500000000 ] - [ -0.0000908800000000, 0.0011595100000000, 0.0004893500000000 ] - [ -0.0007593500000000, 0.0011809100000000, 0.0004366400000000 ] - [ -0.0002658000000000, -0.0152639600000000, -0.0053487600000000 ] - [ -0.0005233900000000, -0.0007812800000000, -0.0029032600000000 ] - [ 0.0014189500000000, -0.0002154100000000, 0.0071677800000000 ] - [ 0.0012707600000000, -0.0007290100000000, 0.0073242700000000 ] - [ -0.0016180400000000, -0.0022361500000000, -0.0019254500000000 ] - [ -0.0015715400000000, -0.0021276400000000, -0.0019530500000000 ] - [ -0.0016057900000000, -0.0122903900000000, -0.0052756700000000 ] - [ -0.0013561500000000, -0.0127574400000000, -0.0053059800000000 ] - [ 0.0000686200000000, 0.0089799400000000, 0.0054515300000000 ] - [ 0.0001362900000000, 0.0093000500000000, 0.0053774900000000 ] - [ -0.0005466500000000, 0.0016035600000000, -0.0020640700000000 ] - [ -0.0006417500000000, 0.0012472600000000, -0.0022112000000000 ] - [ 0.0002262200000000, 0.0008118400000000, 0.0021653700000000 ] - [ 0.0012725700000000, 0.0010264700000000, 0.0016382200000000 ] - [ -0.0003521000000000, 0.0106444200000000, -0.0032737800000000 ] - [ -0.0001379700000000, 0.0088351100000000, -0.0054282100000000 ] - [ 0.0016807700000000, -0.0129754100000000, 0.0054100700000000 ] - [ 0.0013260600000000, -0.0128643600000000, 0.0053585300000000 ] - [ 0.0017071700000000, -0.0034080900000000, 0.0011372000000000 ] - [ 0.0016231100000000, -0.0024676900000000, 0.0018309300000000 ] - [ -0.0013684800000000, 0.0011516100000000, -0.0072508800000000 ] - [ -0.0013969000000000, 0.0011323800000000, -0.0072273400000000 ] - [ 0.0004955600000000, -0.0007983600000000, 0.0028821600000000 ] - [ 0.0005032900000000, -0.0006486300000000, 0.0028912600000000 ] - [ 0.0005546700000000, 0.0010958400000000, -0.0006788600000000 ] - [ 0.0006827300000000, 0.0010649800000000, -0.0006459700000000 ] - [ -0.0005394000000000, -0.0011554900000000, 0.0005909100000000 ] - [ -0.0006902000000000, -0.0010788500000000, 0.0013223800000000 ] - [ -0.0005154800000000, 0.0012386200000000, -0.0027485800000000 ] - [ -0.0004843600000000, 0.0009050500000000, -0.0029014700000000 ] - [ 0.0014173100000000, -0.0009341900000000, 0.0072487200000000 ] - [ 0.0012833600000000, -0.0009447000000000, 0.0072101600000000 ] - [ -0.0016196900000000, 0.0023222800000000, -0.0018984000000000 ] - [ -0.0015539800000000, 0.0023513700000000, -0.0017889200000000 ] - [ -0.0015284000000000, 0.0130189000000000, -0.0052741300000000 ] - [ -0.0013969600000000, 0.0129137200000000, -0.0052684700000000 ] - [ 0.0001024200000000, -0.0088591900000000, 0.0054446200000000 ] - [ 0.0001064900000000, -0.0085564900000000, 0.0056695000000000 ] - [ -0.0006167900000000, -0.0013991700000000, -0.0022000100000000 ] - [ -0.0003613700000000, -0.0012068800000000, -0.0021405300000000 ] - [ 0.0005248500000000, -0.0009100100000000, 0.0022358600000000 ] - [ 0.0004596600000000, -0.0007387200000000, 0.0022269000000000 ] - [ -0.0000788600000000, -0.0069979400000000, -0.0093752900000000 ] - [ -0.0001087200000000, -0.0090015800000000, -0.0054557100000000 ] - [ 0.0016245100000000, 0.0127426300000000, 0.0051070500000000 ] - [ 0.0013984400000000, 0.0126454600000000, 0.0053192800000000 ] - [ 0.0015700200000000, 0.0026408000000000, 0.0016335500000000 ] - [ 0.0016585200000000, 0.0023929600000000, 0.0018472800000000 ] - [ -0.0015719700000000, -0.0010298200000000, -0.0070679500000000 ] - [ -0.0012849000000000, -0.0009904900000000, -0.0072121300000000 ] - [ 0.0004994400000000, 0.0008530200000000, 0.0028879100000000 ] - [ 0.0004084500000000, 0.0064110000000000, 0.0059115200000000 ] - [ 0.0005951700000000, -0.0009101600000000, -0.0005892500000000 ] - [ 0.0006552900000000, -0.0009625700000000, -0.0005867800000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000545400000000, -0.0050661600000000, 0.0003155800000000 ] - [ 0.0003232100000000, -0.0029019700000000, 0.0004553600000000 ] - [ -0.0004245800000000, -0.0021355300000000, -0.0032823200000000 ] - [ -0.0004034800000000, -0.0009922100000000, -0.0035331700000000 ] - [ 0.0006842500000000, -0.0005703600000000, 0.0036793500000000 ] - [ 0.0002534300000000, -0.0002023100000000, 0.0035965400000000 ] - [ -0.0006131800000000, -0.0025741200000000, -0.0004818800000000 ] - [ -0.0003752800000000, -0.0024116200000000, -0.0004605700000000 ] - [ 0.0009074800000000, 0.0021614600000000, 0.0004646600000000 ] - [ 0.0003509600000000, 0.0025380500000000, 0.0004740700000000 ] - [ -0.0005046900000000, 0.0012937200000000, -0.0036589500000000 ] - [ -0.0006252100000000, 0.0010067600000000, -0.0036262400000000 ] - [ 0.0005011000000000, 0.0004252700000000, 0.0036196400000000 ] - [ 0.0003816500000000, -0.0006011200000000, 0.0032749800000000 ] - [ -0.0006155800000000, 0.0029115000000000, -0.0003998700000000 ] - [ -0.0000506800000000, 0.0033042600000000, -0.0005321300000000 ] - [ 0.0055777500000000, 0.0072401900000000, 0.0076959500000000 ] - [ 0.0056235000000000, 0.0067718600000000, 0.0077309700000000 ] - [ -0.0055472100000000, 0.0059325300000000, -0.0078404200000000 ] - [ -0.0035457100000000, 0.0034962000000000, -0.0098599300000000 ] - [ 0.0048967800000000, -0.0065326700000000, 0.0086688700000000 ] - [ 0.0056849100000000, -0.0064358900000000, 0.0078166300000000 ] - [ -0.0054611500000000, -0.0062926600000000, -0.0079564500000000 ] - [ -0.0061876300000000, -0.0059194400000000, -0.0079256600000000 ] - [ -0.0010980800000000, 0.0009179800000000, 0.0006939000000000 ] - [ -0.0004388300000000, 0.0008963200000000, 0.0007457200000000 ] - [ -0.0009598600000000, 0.0136006900000000, -0.0003192900000000 ] - [ -0.0004815800000000, -0.0009649800000000, -0.0028636800000000 ] - [ 0.0013300200000000, 0.0022097800000000, 0.0072987100000000 ] - [ 0.0015350400000000, 0.0027231700000000, 0.0071394800000000 ] - [ -0.0016327700000000, -0.0024695400000000, -0.0018312300000000 ] - [ -0.0016774900000000, -0.0025771400000000, -0.0018036000000000 ] - [ -0.0012678500000000, -0.0133733100000000, -0.0052831800000000 ] - [ -0.0015195900000000, -0.0129003100000000, -0.0052519200000000 ] - [ 0.0001609700000000, 0.0088668400000000, 0.0054418800000000 ] - [ 0.0000944500000000, 0.0085440800000000, 0.0055170400000000 ] - [ -0.0005309000000000, 0.0005671700000000, -0.0023790000000000 ] - [ -0.0004384000000000, 0.0009172600000000, -0.0022337600000000 ] - [ 0.0008564900000000, 0.0013615400000000, 0.0022793800000000 ] - [ -0.0002032300000000, 0.0011415000000000, 0.0028151400000000 ] - [ 0.0001187300000000, 0.0072208700000000, -0.0075844300000000 ] - [ -0.0000928400000000, 0.0090063300000000, -0.0054655100000000 ] - [ 0.0011975400000000, -0.0126876800000000, 0.0051485700000000 ] - [ 0.0015528400000000, -0.0128022300000000, 0.0051993600000000 ] - [ 0.0015329400000000, -0.0012932300000000, 0.0026017700000000 ] - [ 0.0016250000000000, -0.0022340900000000, 0.0019256700000000 ] - [ -0.0014037100000000, 0.0008440300000000, -0.0072203200000000 ] - [ -0.0013735100000000, 0.0008638000000000, -0.0072415300000000 ] - [ 0.0005107000000000, -0.0009508100000000, 0.0028843400000000 ] - [ 0.0005045100000000, -0.0010997400000000, 0.0028753500000000 ] - [ 0.0006417900000000, 0.0009804400000000, -0.0005094900000000 ] - [ 0.0005128700000000, 0.0010115700000000, -0.0005421800000000 ] - [ -0.0006545400000000, -0.0009213600000000, 0.0005910700000000 ] - [ -0.0005047900000000, -0.0009970800000000, -0.0001490700000000 ] - [ -0.0004935400000000, 0.0005092600000000, -0.0030155000000000 ] - [ -0.0005259000000000, 0.0008411700000000, -0.0028636500000000 ] - [ 0.0013570400000000, -0.0010630400000000, 0.0072240100000000 ] - [ 0.0014892200000000, -0.0010536900000000, 0.0072607200000000 ] - [ -0.0016328200000000, 0.0023850800000000, -0.0018588200000000 ] - [ -0.0016998700000000, 0.0023566700000000, -0.0019673900000000 ] - [ -0.0013459900000000, 0.0126385200000000, -0.0052837500000000 ] - [ -0.0014770900000000, 0.0127444400000000, -0.0052904700000000 ] - [ 0.0001264000000000, -0.0089864700000000, 0.0054479900000000 ] - [ 0.0001237600000000, -0.0092914500000000, 0.0052195300000000 ] - [ -0.0004614500000000, -0.0007632600000000, -0.0022449600000000 ] - [ -0.0007131700000000, -0.0009533100000000, -0.0023028200000000 ] - [ 0.0005544800000000, -0.0012636800000000, 0.0022074200000000 ] - [ 0.0006183300000000, -0.0014318600000000, 0.0022157700000000 ] - [ -0.0001479900000000, -0.0108399900000000, -0.0015610600000000 ] - [ -0.0001216700000000, -0.0088438300000000, -0.0054368700000000 ] - [ 0.0012542000000000, 0.0129176100000000, 0.0054497200000000 ] - [ 0.0014774600000000, 0.0130098200000000, 0.0052394300000000 ] - [ 0.0016806000000000, 0.0020651300000000, 0.0021215900000000 ] - [ 0.0015895100000000, 0.0023079500000000, 0.0019106400000000 ] - [ -0.0011984600000000, -0.0009633900000000, -0.0074014800000000 ] - [ -0.0014856900000000, -0.0009997000000000, -0.0072559700000000 ] - [ 0.0005075300000000, 0.0008981000000000, 0.0028807900000000 ] - [ 0.0006010400000000, -0.0047860900000000, -0.0002143500000000 ] - [ 0.0006025200000000, -0.0011673700000000, -0.0005964100000000 ] - [ 0.0005404700000000, -0.0011142400000000, -0.0005982800000000 ]- atom: 27 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0008948200000000, -0.0018741600000000, 0.0016395200000000 ] - [ 0.0005741100000000, -0.0027654300000000, 0.0007512300000000 ] - [ 0.0000928100000000, -0.0015677000000000, -0.0017329400000000 ] - [ -0.0002885300000000, -0.0007227900000000, -0.0033731300000000 ] - [ 0.0006050700000000, -0.0008193500000000, 0.0036284700000000 ] - [ 0.0006892000000000, -0.0012930600000000, 0.0036117600000000 ] - [ -0.0004713900000000, -0.0027021700000000, -0.0005051500000000 ] - [ -0.0005789500000000, -0.0024435500000000, -0.0007289800000000 ] - [ 0.0003345200000000, 0.0019574200000000, -0.0007285300000000 ] - [ 0.0008263000000000, 0.0027010600000000, 0.0000863100000000 ] - [ -0.0005169200000000, 0.0007597800000000, -0.0036957300000000 ] - [ -0.0006067900000000, 0.0007437600000000, -0.0036761900000000 ] - [ 0.0006715300000000, 0.0007728300000000, 0.0036150100000000 ] - [ 0.0012765400000000, 0.0013863700000000, 0.0053942800000000 ] - [ -0.0004336200000000, 0.0026679400000000, -0.0003847700000000 ] - [ -0.0007580800000000, 0.0024104100000000, -0.0002527700000000 ] - [ 0.0055942800000000, 0.0064484800000000, 0.0077790000000000 ] - [ 0.0056258900000000, 0.0064005600000000, 0.0077687100000000 ] - [ -0.0054204400000000, 0.0064899600000000, -0.0073663800000000 ] - [ -0.0157521400000000, 0.0088848400000000, 0.0067002200000000 ] - [ 0.0060514700000000, -0.0064568500000000, 0.0069602800000000 ] - [ 0.0054636500000000, -0.0066428800000000, 0.0075525300000000 ] - [ -0.0054489600000000, -0.0063418600000000, -0.0078240700000000 ] - [ -0.0063299800000000, -0.0054525700000000, -0.0077543600000000 ] - [ -0.0007221400000000, 0.0009891800000000, 0.0005303900000000 ] - [ -0.0004946900000000, 0.0010395000000000, 0.0002821900000000 ] - [ 0.0065103200000000, -0.0034376800000000, -0.0364511700000000 ] - [ -0.0006170600000000, -0.0008775000000000, -0.0027884800000000 ] - [ 0.0011535600000000, 0.0008793600000000, 0.0058208300000000 ] - [ 0.0009955900000000, 0.0009657600000000, 0.0055901800000000 ] - [ -0.0016260700000000, -0.0023373600000000, -0.0018920100000000 ] - [ -0.0015987100000000, -0.0022872200000000, -0.0019299400000000 ] - [ -0.0014126400000000, -0.0129871400000000, -0.0052962000000000 ] - [ -0.0014826300000000, -0.0129574400000000, -0.0053432900000000 ] - [ 0.0001070800000000, 0.0088874900000000, 0.0054334400000000 ] - [ 0.0001383900000000, 0.0088032100000000, 0.0053694300000000 ] - [ -0.0004932600000000, 0.0011006800000000, -0.0022997200000000 ] - [ -0.0006038500000000, 0.0012472400000000, -0.0022604100000000 ] - [ 0.0006176500000000, 0.0011571800000000, 0.0021958300000000 ] - [ -0.0002022200000000, -0.0003336400000000, 0.0025236100000000 ] - [ 0.0001236300000000, 0.0114741200000000, -0.0042962900000000 ] - [ -0.0002455300000000, 0.0088565100000000, -0.0054651500000000 ] - [ 0.0014930700000000, -0.0128827600000000, 0.0051770600000000 ] - [ 0.0007104900000000, -0.0119706000000000, 0.0052526700000000 ] - [ 0.0038890700000000, -0.0029129600000000, 0.0081044400000000 ] - [ 0.0014850800000000, -0.0023142900000000, 0.0018388500000000 ] - [ -0.0014091000000000, 0.0009940200000000, -0.0072251600000000 ] - [ -0.0014101900000000, 0.0010416900000000, -0.0072132200000000 ] - [ 0.0004918900000000, -0.0008607500000000, 0.0028877000000000 ] - [ 0.0005241200000000, -0.0008678200000000, 0.0029437100000000 ] - [ 0.0005591400000000, 0.0009948600000000, -0.0003280600000000 ] - [ 0.0004901900000000, 0.0009970200000000, -0.0003936100000000 ] - [ -0.0005618000000000, -0.0010255800000000, 0.0005976100000000 ] - [ -0.0007714200000000, -0.0009996500000000, 0.0036608500000000 ] - [ -0.0005555400000000, 0.0007282400000000, -0.0023321600000000 ] - [ -0.0005334900000000, 0.0008794000000000, -0.0028323000000000 ] - [ 0.0014139600000000, -0.0009658400000000, 0.0072902500000000 ] - [ 0.0014521400000000, -0.0009622600000000, 0.0074398800000000 ] - [ -0.0015732500000000, 0.0023811200000000, -0.0018359900000000 ] - [ -0.0016638900000000, 0.0026062100000000, -0.0015165500000000 ] - [ -0.0014921100000000, 0.0128798400000000, -0.0052391400000000 ] - [ -0.0014336300000000, 0.0128537500000000, -0.0052355400000000 ] - [ 0.0001265700000000, -0.0088730700000000, 0.0054611500000000 ] - [ 0.0001164600000000, -0.0087637200000000, 0.0056180700000000 ] - [ -0.0005061500000000, -0.0011898600000000, -0.0019325600000000 ] - [ 0.0000865500000000, -0.0010684200000000, -0.0019942200000000 ] - [ 0.0005332700000000, -0.0011166500000000, 0.0022229900000000 ] - [ 0.0006024100000000, -0.0012372700000000, 0.0022362700000000 ] - [ 0.0001352000000000, -0.0131817300000000, 0.0002621500000000 ] - [ -0.0001456700000000, -0.0089078500000000, -0.0054226900000000 ] - [ 0.0014029400000000, 0.0128339300000000, 0.0053571200000000 ] - [ 0.0015776700000000, 0.0127561600000000, 0.0053728100000000 ] - [ 0.0015743500000000, 0.0022261700000000, 0.0019360600000000 ] - [ 0.0015750200000000, 0.0023463200000000, 0.0018524100000000 ] - [ -0.0014009700000000, -0.0010462500000000, -0.0073081400000000 ] - [ -0.0012064500000000, -0.0008414700000000, -0.0073393200000000 ] - [ 0.0005098800000000, 0.0008645300000000, 0.0028317400000000 ] - [ 0.0004695900000000, 0.0039202800000000, 0.0038778100000000 ] - [ 0.0005704900000000, -0.0010248700000000, -0.0006311400000000 ] - [ 0.0006323000000000, -0.0010131700000000, -0.0006293700000000 ]- atom: 27 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0000578400000000, -0.0035203500000000, -0.0007724700000000 ] - [ 0.0003752000000000, -0.0026377600000000, 0.0001271400000000 ] - [ -0.0012313300000000, -0.0000078500000000, -0.0055096300000000 ] - [ -0.0008689900000000, -0.0008186800000000, -0.0038754400000000 ] - [ 0.0005556000000000, -0.0007134900000000, 0.0036193600000000 ] - [ 0.0004714600000000, -0.0002420000000000, 0.0036384600000000 ] - [ -0.0004755700000000, -0.0027060900000000, -0.0003709300000000 ] - [ -0.0003691700000000, -0.0029639200000000, -0.0001456100000000 ] - [ 0.0006052100000000, 0.0034429600000000, 0.0016092100000000 ] - [ 0.0001255600000000, 0.0027031700000000, 0.0007908300000000 ] - [ -0.0006457100000000, 0.0007768500000000, -0.0035496700000000 ] - [ -0.0005509200000000, 0.0007949200000000, -0.0035700800000000 ] - [ 0.0004885600000000, 0.0007571700000000, 0.0036262700000000 ] - [ -0.0002201300000000, 0.0001112000000000, 0.0017177000000000 ] - [ -0.0005150800000000, 0.0027389800000000, -0.0004936800000000 ] - [ -0.0001925200000000, 0.0029938200000000, -0.0006246900000000 ] - [ 0.0055617000000000, 0.0064248800000000, 0.0077256200000000 ] - [ 0.0055303300000000, 0.0064930000000000, 0.0077381100000000 ] - [ -0.0057211400000000, 0.0063944100000000, -0.0081213400000000 ] - [ 0.0041698400000000, 0.0041100700000000, -0.0216941300000000 ] - [ 0.0051036700000000, -0.0064220400000000, 0.0085397500000000 ] - [ 0.0056978700000000, -0.0062284900000000, 0.0079584100000000 ] - [ -0.0057086900000000, -0.0065353100000000, -0.0076866400000000 ] - [ -0.0048254700000000, -0.0074360200000000, -0.0077644200000000 ] - [ -0.0004630100000000, 0.0010771800000000, 0.0006234100000000 ] - [ -0.0006867500000000, 0.0010266400000000, 0.0008724600000000 ] - [ -0.0070138100000000, 0.0015899800000000, 0.0302730400000000 ] - [ -0.0003971700000000, -0.0008558600000000, -0.0029635100000000 ] - [ 0.0015900500000000, 0.0011189200000000, 0.0086558000000000 ] - [ 0.0018027800000000, 0.0010299600000000, 0.0088817100000000 ] - [ -0.0015984600000000, -0.0023548600000000, -0.0018518600000000 ] - [ -0.0016251200000000, -0.0024026500000000, -0.0018147700000000 ] - [ -0.0014807400000000, -0.0126965100000000, -0.0052653700000000 ] - [ -0.0014108700000000, -0.0127280200000000, -0.0052172900000000 ] - [ 0.0001303400000000, 0.0089278600000000, 0.0054618700000000 ] - [ 0.0001025800000000, 0.0090125000000000, 0.0055260500000000 ] - [ -0.0005940600000000, 0.0010954000000000, -0.0021418000000000 ] - [ -0.0004880000000000, 0.0009478300000000, -0.0021818700000000 ] - [ 0.0004707100000000, 0.0010419800000000, 0.0022439000000000 ] - [ 0.0012871200000000, 0.0025220900000000, 0.0019202400000000 ] - [ -0.0003634800000000, 0.0063631400000000, -0.0065908600000000 ] - [ 0.0000028700000000, 0.0089551000000000, -0.0054293900000000 ] - [ 0.0014015600000000, -0.0128052700000000, 0.0053807800000000 ] - [ 0.0021798300000000, -0.0137084000000000, 0.0053057000000000 ] - [ -0.0006275100000000, -0.0017969200000000, -0.0042209500000000 ] - [ 0.0017343000000000, -0.0023735100000000, 0.0019051800000000 ] - [ -0.0013730300000000, 0.0010049800000000, -0.0072576800000000 ] - [ -0.0013698200000000, 0.0009577400000000, -0.0072663300000000 ] - [ 0.0005167300000000, -0.0008768800000000, 0.0028643400000000 ] - [ 0.0004861500000000, -0.0008671100000000, 0.0028089600000000 ] - [ 0.0006226900000000, 0.0010727500000000, -0.0008294000000000 ] - [ 0.0006901200000000, 0.0010697600000000, -0.0007610900000000 ] - [ -0.0006178100000000, -0.0010417400000000, 0.0005482800000000 ] - [ -0.0004035200000000, -0.0010699000000000, -0.0025012000000000 ] - [ -0.0004550500000000, 0.0010106700000000, -0.0034223900000000 ] - [ -0.0004809000000000, 0.0008556300000000, -0.0029188700000000 ] - [ 0.0013701600000000, -0.0010339500000000, 0.0071930100000000 ] - [ 0.0013293600000000, -0.0010373100000000, 0.0070415800000000 ] - [ -0.0016547800000000, 0.0023111800000000, -0.0019102700000000 ] - [ -0.0015602400000000, 0.0020808500000000, -0.0022305600000000 ] - [ -0.0014005700000000, 0.0128026400000000, -0.0053208100000000 ] - [ -0.0014585400000000, 0.0128284500000000, -0.0053277000000000 ] - [ 0.0001115100000000, -0.0089423300000000, 0.0054322000000000 ] - [ 0.0001233100000000, -0.0090524100000000, 0.0052746300000000 ] - [ -0.0005798500000000, -0.0010061800000000, -0.0025069200000000 ] - [ -0.0011835000000000, -0.0011248700000000, -0.0024482900000000 ] - [ 0.0005552200000000, -0.0010864800000000, 0.0022173400000000 ] - [ 0.0004853500000000, -0.0009584900000000, 0.0022044200000000 ] - [ -0.0003794300000000, -0.0045459800000000, -0.0112608700000000 ] - [ -0.0000958500000000, -0.0089062300000000, -0.0054689000000000 ] - [ 0.0014909900000000, 0.0128512600000000, 0.0052068700000000 ] - [ 0.0013145200000000, 0.0129290400000000, 0.0051902100000000 ] - [ 0.0016569000000000, 0.0024642200000000, 0.0018140500000000 ] - [ 0.0016469600000000, 0.0023418800000000, 0.0018949900000000 ] - [ -0.0013789600000000, -0.0009510100000000, -0.0071680600000000 ] - [ -0.0015773500000000, -0.0011565600000000, -0.0071397300000000 ] - [ 0.0004989900000000, 0.0008732600000000, 0.0029226000000000 ] - [ 0.0005389800000000, -0.0021930300000000, 0.0018813000000000 ] - [ 0.0006119500000000, -0.0010439400000000, -0.0005203500000000 ] - [ 0.0005480600000000, -0.0010558900000000, -0.0005199200000000 ]- atom: 29 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0029052200000000, -0.0048947000000000, 0.0004555200000000 ] - [ -0.0001236500000000, -0.0032479100000000, 0.0005906700000000 ] - [ 0.0010013100000000, 0.0003014600000000, -0.0041095400000000 ] - [ -0.0012340500000000, -0.0001412800000000, -0.0036963400000000 ] - [ 0.0009099800000000, -0.0009590200000000, 0.0035905300000000 ] - [ 0.0004097300000000, -0.0007228400000000, 0.0036579600000000 ] - [ -0.0002150500000000, -0.0023114500000000, -0.0005080000000000 ] - [ -0.0006570700000000, -0.0027560700000000, -0.0003824200000000 ] - [ 0.0009035200000000, 0.0028065700000000, 0.0004899500000000 ] - [ 0.0000007900000000, 0.0025158600000000, 0.0002581000000000 ] - [ -0.0004783700000000, 0.0008381500000000, -0.0036980500000000 ] - [ -0.0007315900000000, 0.0007591000000000, -0.0036469200000000 ] - [ 0.0038480900000000, 0.0002708500000000, 0.0005204500000000 ] - [ 0.0001088000000000, 0.0006303200000000, 0.0031882800000000 ] - [ -0.0001842900000000, 0.0027005100000000, -0.0004217300000000 ] - [ -0.0006504900000000, 0.0026730700000000, -0.0005093400000000 ] - [ 0.0057170800000000, 0.0063542100000000, 0.0077867300000000 ] - [ 0.0055028800000000, 0.0064785200000000, 0.0077727600000000 ] - [ 0.0030099500000000, 0.0078619000000000, -0.0001835700000000 ] - [ -0.0067576800000000, 0.0067188100000000, -0.0068166300000000 ] - [ 0.0056064700000000, -0.0065806500000000, 0.0075511800000000 ] - [ 0.0052383800000000, -0.0062426200000000, 0.0077406700000000 ] - [ -0.0052576700000000, -0.0066487300000000, -0.0076716000000000 ] - [ -0.0059722600000000, -0.0063909000000000, -0.0078469200000000 ] - [ -0.0008493200000000, 0.0012602400000000, 0.0004562100000000 ] - [ -0.0004243300000000, 0.0010470400000000, 0.0005790400000000 ] - [ 0.0073698700000000, -0.0008224200000000, -0.0029731500000000 ] - [ 0.0068137200000000, -0.0009971300000000, -0.0031655000000000 ] - [ -0.0277679600000000, 0.0030364000000000, 0.0011397600000000 ] - [ 0.0025843100000000, 0.0010242300000000, 0.0073069700000000 ] - [ -0.0016572400000000, -0.0023298400000000, -0.0018898100000000 ] - [ -0.0015840400000000, -0.0022932100000000, -0.0018685900000000 ] - [ -0.0016135600000000, -0.0127773900000000, -0.0053126200000000 ] - [ -0.0013163500000000, -0.0128759700000000, -0.0052868900000000 ] - [ 0.0001290000000000, 0.0088337900000000, 0.0054370200000000 ] - [ 0.0003913600000000, 0.0093777500000000, 0.0053853200000000 ] - [ -0.0006566600000000, 0.0009540500000000, -0.0023451800000000 ] - [ -0.0004500000000000, 0.0011718000000000, -0.0022025500000000 ] - [ 0.0003450500000000, -0.0013679000000000, 0.0037471700000000 ] - [ 0.0007938600000000, 0.0012401300000000, 0.0022142900000000 ] - [ -0.0000472500000000, 0.0088119900000000, -0.0056223200000000 ] - [ 0.0002400700000000, 0.0096376500000000, -0.0054322000000000 ] - [ 0.0001615400000000, -0.0130343400000000, 0.0048669400000000 ] - [ 0.0016809000000000, -0.0129044700000000, 0.0052722300000000 ] - [ 0.0019329300000000, -0.0025928100000000, 0.0014969000000000 ] - [ 0.0025786100000000, -0.0026649300000000, 0.0019398900000000 ] - [ -0.0014600800000000, 0.0009795800000000, -0.0072673400000000 ] - [ -0.0013283100000000, 0.0009957500000000, -0.0072205900000000 ] - [ 0.0005148100000000, -0.0008832300000000, 0.0028630300000000 ] - [ 0.0005167100000000, -0.0008528400000000, 0.0028612600000000 ] - [ 0.0004645400000000, 0.0010976200000000, -0.0007285900000000 ] - [ 0.0007091600000000, 0.0009530700000000, -0.0005836900000000 ] - [ -0.0012556300000000, -0.0008310600000000, 0.0016015400000000 ] - [ -0.0003423000000000, -0.0010786200000000, 0.0004118200000000 ] - [ -0.0004872100000000, 0.0008354600000000, -0.0028599800000000 ] - [ -0.0005417700000000, 0.0009682500000000, -0.0028214900000000 ] - [ 0.0013032300000000, -0.0010032900000000, 0.0072201800000000 ] - [ 0.0014735800000000, -0.0009810400000000, 0.0072684400000000 ] - [ -0.0014573500000000, 0.0019787100000000, -0.0020129200000000 ] - [ -0.0015855200000000, 0.0023712700000000, -0.0018205600000000 ] - [ -0.0015352400000000, 0.0129030000000000, -0.0052239600000000 ] - [ -0.0013401400000000, 0.0127733600000000, -0.0052684600000000 ] - [ 0.0001051500000000, -0.0090253500000000, 0.0054579000000000 ] - [ 0.0001326400000000, -0.0088810200000000, 0.0054633900000000 ] - [ -0.0008040700000000, -0.0010802900000000, -0.0021111700000000 ] - [ -0.0003592500000000, -0.0011043800000000, -0.0021623000000000 ] - [ 0.0004726300000000, -0.0010198000000000, 0.0022045200000000 ] - [ 0.0006329700000000, -0.0011435200000000, 0.0022391800000000 ] - [ -0.0000427400000000, -0.0089557400000000, -0.0052827900000000 ] - [ -0.0001393200000000, -0.0086776600000000, -0.0054757500000000 ] - [ 0.0007028100000000, 0.0127642300000000, 0.0054370300000000 ] - [ 0.0016090600000000, 0.0128385600000000, 0.0052583200000000 ] - [ 0.0017660100000000, 0.0019753500000000, 0.0023155400000000 ] - [ 0.0016196800000000, 0.0024207600000000, 0.0018566300000000 ] - [ -0.0019379100000000, -0.0006579800000000, -0.0069739000000000 ] - [ -0.0012268600000000, -0.0009925600000000, -0.0072333900000000 ] - [ 0.0005301300000000, 0.0006785100000000, 0.0028696600000000 ] - [ 0.0005558200000000, 0.0009666500000000, 0.0030680200000000 ] - [ 0.0005394100000000, -0.0010489700000000, -0.0006003800000000 ] - [ 0.0006408500000000, -0.0010306300000000, -0.0006038900000000 ]- atom: 29 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ -0.0020174500000000, -0.0004348200000000, 0.0004306000000000 ] - [ 0.0010499100000000, -0.0021737300000000, 0.0003047500000000 ] - [ -0.0022346600000000, -0.0019039700000000, -0.0031327100000000 ] - [ 0.0000382700000000, -0.0013900900000000, -0.0035759800000000 ] - [ 0.0002879600000000, -0.0005794000000000, 0.0036773900000000 ] - [ 0.0007885300000000, -0.0008188100000000, 0.0036132400000000 ] - [ -0.0007104500000000, -0.0031041300000000, -0.0003866300000000 ] - [ -0.0002681600000000, -0.0026584800000000, -0.0005119900000000 ] - [ 0.0000195800000000, 0.0026040900000000, 0.0004032900000000 ] - [ 0.0009254500000000, 0.0028981100000000, 0.0006355800000000 ] - [ -0.0007199300000000, 0.0007002900000000, -0.0035690100000000 ] - [ -0.0004633700000000, 0.0007786600000000, -0.0036211000000000 ] - [ -0.0026237000000000, 0.0012490500000000, 0.0066655500000000 ] - [ 0.0010881900000000, 0.0009112100000000, 0.0040863900000000 ] - [ -0.0007414100000000, 0.0027126900000000, -0.0004726300000000 ] - [ -0.0002751300000000, 0.0027398900000000, -0.0003845400000000 ] - [ 0.0054843200000000, 0.0065242300000000, 0.0077672500000000 ] - [ 0.0056847500000000, 0.0064214100000000, 0.0077767100000000 ] - [ -0.0140133300000000, 0.0050733000000000, -0.0151039600000000 ] - [ -0.0044322300000000, 0.0061662800000000, -0.0087493700000000 ] - [ 0.0055831800000000, -0.0063122900000000, 0.0079907000000000 ] - [ 0.0059619000000000, -0.0066312200000000, 0.0078119000000000 ] - [ -0.0059329400000000, -0.0062378900000000, -0.0078856100000000 ] - [ -0.0052291900000000, -0.0065050200000000, -0.0077045400000000 ] - [ -0.0003435200000000, 0.0008111900000000, 0.0007390000000000 ] - [ -0.0007674500000000, 0.0010224200000000, 0.0006153500000000 ] - [ -0.0085780900000000, -0.0009206100000000, -0.0027896800000000 ] - [ -0.0076626400000000, -0.0007433200000000, -0.0025909000000000 ] - [ 0.0304336600000000, -0.0010683600000000, 0.0131218900000000 ] - [ 0.0001846000000000, 0.0009710300000000, 0.0071621000000000 ] - [ -0.0015840700000000, -0.0023619700000000, -0.0018625200000000 ] - [ -0.0016576900000000, -0.0023980100000000, -0.0018852300000000 ] - [ -0.0012567700000000, -0.0128794000000000, -0.0052477600000000 ] - [ -0.0015549800000000, -0.0127816100000000, -0.0052721700000000 ] - [ 0.0000979000000000, 0.0090158000000000, 0.0054579700000000 ] - [ -0.0001648400000000, 0.0084733200000000, 0.0055090400000000 ] - [ -0.0004248000000000, 0.0012201700000000, -0.0020930600000000 ] - [ -0.0006342100000000, 0.0010011300000000, -0.0022361800000000 ] - [ 0.0007290900000000, 0.0035385700000000, 0.0006940200000000 ] - [ 0.0002890400000000, 0.0009312000000000, 0.0022244300000000 ] - [ -0.0001781500000000, 0.0090377900000000, -0.0052721300000000 ] - [ -0.0004681500000000, 0.0082130600000000, -0.0054632700000000 ] - [ 0.0027107700000000, -0.0126346100000000, 0.0056740300000000 ] - [ 0.0011890200000000, -0.0127516800000000, 0.0052879200000000 ] - [ 0.0013049000000000, -0.0020965900000000, 0.0022600900000000 ] - [ 0.0006591100000000, -0.0020228900000000, 0.0018089300000000 ] - [ -0.0013094900000000, 0.0010157500000000, -0.0072003900000000 ] - [ -0.0014408500000000, 0.0010000500000000, -0.0072459600000000 ] - [ 0.0004993400000000, -0.0008573300000000, 0.0028947900000000 ] - [ 0.0004969100000000, -0.0008870300000000, 0.0028977900000000 ] - [ 0.0007269100000000, 0.0009705900000000, -0.0004626500000000 ] - [ 0.0004816700000000, 0.0011158000000000, -0.0006093200000000 ] - [ 0.0000584900000000, -0.0012375700000000, -0.0004009800000000 ] - [ -0.0008506800000000, -0.0009907700000000, 0.0007853800000000 ] - [ -0.0005264400000000, 0.0009047600000000, -0.0028984900000000 ] - [ -0.0004736000000000, 0.0007720000000000, -0.0029372300000000 ] - [ 0.0014670400000000, -0.0009943900000000, 0.0072476600000000 ] - [ 0.0012966400000000, -0.0010144700000000, 0.0071999700000000 ] - [ -0.0017822100000000, 0.0027123800000000, -0.0017385500000000 ] - [ -0.0016536400000000, 0.0023180100000000, -0.0019317000000000 ] - [ -0.0013365100000000, 0.0127546800000000, -0.0053334000000000 ] - [ -0.0015308400000000, 0.0128829700000000, -0.0052926200000000 ] - [ 0.0001223000000000, -0.0088248300000000, 0.0054355000000000 ] - [ 0.0000962400000000, -0.0089682400000000, 0.0054294200000000 ] - [ -0.0002790600000000, -0.0010967800000000, -0.0023276200000000 ] - [ -0.0007245300000000, -0.0010725100000000, -0.0022753400000000 ] - [ 0.0006094200000000, -0.0011559100000000, 0.0022336200000000 ] - [ 0.0004490200000000, -0.0010296100000000, 0.0021990400000000 ] - [ -0.0001839300000000, -0.0088953900000000, -0.0056099700000000 ] - [ -0.0000908900000000, -0.0091737100000000, -0.0054158500000000 ] - [ 0.0021671300000000, 0.0128822300000000, 0.0051382200000000 ] - [ 0.0012626700000000, 0.0128195400000000, 0.0053015300000000 ] - [ 0.0014780600000000, 0.0027174300000000, 0.0014381600000000 ] - [ 0.0016212400000000, 0.0022697800000000, 0.0018975400000000 ] - [ -0.0008272400000000, -0.0013207000000000, -0.0074841000000000 ] - [ -0.0015447800000000, -0.0010025500000000, -0.0072353700000000 ] - [ 0.0004833200000000, 0.0010636700000000, 0.0028881500000000 ] - [ 0.0004605700000000, 0.0007756900000000, 0.0026902700000000 ] - [ 0.0006540900000000, -0.0010205100000000, -0.0005953300000000 ] - [ 0.0005508400000000, -0.0010390000000000, -0.0005893400000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023611200000000, 0.0026364200000000, 0.0006659700000000 ] - [ 0.0003684200000000, -0.0025014400000000, 0.0004469700000000 ] - [ 0.0004680800000000, 0.0023748900000000, -0.0047579300000000 ] - [ -0.0005135700000000, -0.0005005800000000, -0.0036122400000000 ] - [ 0.0002761600000000, -0.0014073200000000, 0.0035969000000000 ] - [ 0.0006717900000000, -0.0009853300000000, 0.0036502600000000 ] - [ -0.0003907000000000, -0.0032876900000000, -0.0002990200000000 ] - [ -0.0006165800000000, -0.0027941400000000, -0.0003855600000000 ] - [ 0.0009591500000000, 0.0032923800000000, 0.0003226900000000 ] - [ 0.0003752900000000, 0.0028065200000000, 0.0003914600000000 ] - [ -0.0005842900000000, 0.0002058100000000, -0.0035373600000000 ] - [ -0.0006017600000000, 0.0005215800000000, -0.0035989500000000 ] - [ -0.0000973800000000, 0.0020878500000000, 0.0043928100000000 ] - [ 0.0005473800000000, 0.0010907100000000, 0.0036151400000000 ] - [ -0.0001450400000000, 0.0020817100000000, -0.0003609700000000 ] - [ -0.0006172600000000, 0.0024796200000000, -0.0005231900000000 ] - [ 0.0056667800000000, 0.0055285000000000, 0.0078717000000000 ] - [ 0.0055794300000000, 0.0060966900000000, 0.0077945400000000 ] - [ -0.0046490200000000, 0.0096104800000000, -0.0058757600000000 ] - [ -0.0056432300000000, 0.0069126300000000, -0.0076870400000000 ] - [ 0.0049172100000000, -0.0063484000000000, 0.0072876000000000 ] - [ 0.0058503300000000, -0.0064617600000000, 0.0077295900000000 ] - [ -0.0062589600000000, -0.0068503100000000, -0.0073874900000000 ] - [ -0.0052415000000000, -0.0064516100000000, -0.0076994900000000 ] - [ -0.0002652400000000, 0.0015901800000000, 0.0002813300000000 ] - [ -0.0007237200000000, 0.0010533500000000, 0.0006188100000000 ] - [ -0.0003188100000000, -0.0020870800000000, -0.0030101900000000 ] - [ -0.0005905200000000, -0.0026004200000000, -0.0029261600000000 ] - [ 0.0035830100000000, -0.0205111400000000, 0.0057310600000000 ] - [ 0.0014053300000000, 0.0011348400000000, 0.0071725000000000 ] - [ -0.0015633300000000, -0.0020978100000000, -0.0019674300000000 ] - [ -0.0015881700000000, -0.0021641100000000, -0.0019033700000000 ] - [ -0.0014362500000000, -0.0124796300000000, -0.0053109200000000 ] - [ -0.0013654500000000, -0.0127742100000000, -0.0052717000000000 ] - [ 0.0000120900000000, 0.0090844300000000, 0.0054730900000000 ] - [ 0.0004637000000000, 0.0096977500000000, 0.0053919300000000 ] - [ -0.0005886100000000, 0.0016220400000000, -0.0020721200000000 ] - [ -0.0005476800000000, 0.0012103700000000, -0.0021952000000000 ] - [ -0.0013262000000000, 0.0037650500000000, -0.0010638800000000 ] - [ 0.0005707100000000, 0.0009276300000000, 0.0022380100000000 ] - [ -0.0003558200000000, 0.0087539900000000, -0.0052783800000000 ] - [ -0.0000271100000000, 0.0088636600000000, -0.0053910800000000 ] - [ 0.0015011900000000, -0.0096669800000000, 0.0092108400000000 ] - [ 0.0014541900000000, -0.0128861200000000, 0.0052698300000000 ] - [ 0.0017664500000000, -0.0028033000000000, 0.0016148500000000 ] - [ 0.0020957600000000, -0.0026092200000000, 0.0018939900000000 ] - [ -0.0013619000000000, 0.0012750100000000, -0.0072215700000000 ] - [ -0.0013780200000000, 0.0010684800000000, -0.0072315700000000 ] - [ 0.0005058100000000, -0.0007213600000000, 0.0028993500000000 ] - [ 0.0004949700000000, -0.0007409100000000, 0.0028521800000000 ] - [ 0.0006373100000000, 0.0010804300000000, -0.0008272800000000 ] - [ 0.0005635700000000, 0.0010242300000000, -0.0005728400000000 ] - [ -0.0006366200000000, -0.0011720600000000, 0.0009046800000000 ] - [ -0.0005886900000000, -0.0011213600000000, 0.0005740100000000 ] - [ -0.0005638400000000, 0.0009390500000000, -0.0029296100000000 ] - [ -0.0003955800000000, 0.0009289400000000, -0.0029300600000000 ] - [ 0.0013850300000000, -0.0006368500000000, 0.0073705500000000 ] - [ 0.0013632100000000, -0.0009645400000000, 0.0072072200000000 ] - [ -0.0017995400000000, 0.0023559000000000, -0.0020401200000000 ] - [ -0.0014678800000000, 0.0022847900000000, -0.0018351500000000 ] - [ -0.0014464000000000, 0.0131844900000000, -0.0050866900000000 ] - [ -0.0014306300000000, 0.0128960700000000, -0.0052790800000000 ] - [ 0.0000519700000000, -0.0088487600000000, 0.0054440100000000 ] - [ 0.0001648600000000, -0.0087726100000000, 0.0054508500000000 ] - [ -0.0004992000000000, -0.0014189300000000, -0.0020927000000000 ] - [ -0.0005730700000000, -0.0012349200000000, -0.0021924900000000 ] - [ 0.0005090900000000, -0.0007180100000000, 0.0022390300000000 ] - [ 0.0004701600000000, -0.0009020100000000, 0.0022254400000000 ] - [ -0.0002870700000000, -0.0090628100000000, -0.0055583100000000 ] - [ -0.0000732800000000, -0.0091264500000000, -0.0054618900000000 ] - [ 0.0016415300000000, 0.0140113300000000, 0.0029119300000000 ] - [ 0.0014134900000000, 0.0127393700000000, 0.0052738400000000 ] - [ 0.0014187100000000, 0.0028615100000000, 0.0012610700000000 ] - [ 0.0017950400000000, 0.0024148600000000, 0.0018575400000000 ] - [ -0.0010506800000000, 0.0023637800000000, -0.0052494700000000 ] - [ -0.0013752100000000, -0.0010287400000000, -0.0072300000000000 ] - [ 0.0004118000000000, 0.0008428900000000, 0.0028454000000000 ] - [ 0.0007246700000000, 0.0008793400000000, 0.0030545600000000 ] - [ 0.0006517700000000, -0.0008692200000000, -0.0005875300000000 ] - [ 0.0006094700000000, -0.0009714200000000, -0.0005917200000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031850300000000, -0.0078085500000000, 0.0001702400000000 ] - [ 0.0006071500000000, -0.0028869200000000, 0.0004067700000000 ] - [ -0.0017139400000000, -0.0040450100000000, -0.0024063900000000 ] - [ -0.0006210900000000, -0.0010289400000000, -0.0036210600000000 ] - [ 0.0008584500000000, -0.0001111000000000, 0.0036297000000000 ] - [ 0.0004721700000000, -0.0005303700000000, 0.0035798800000000 ] - [ -0.0005828100000000, -0.0021095800000000, -0.0005563900000000 ] - [ -0.0003537000000000, -0.0026027900000000, -0.0004700300000000 ] - [ 0.0000137800000000, 0.0021048900000000, 0.0005325700000000 ] - [ 0.0006040800000000, 0.0025892100000000, 0.0004666400000000 ] - [ -0.0005553400000000, 0.0013166600000000, -0.0036887700000000 ] - [ -0.0005321500000000, 0.0010015900000000, -0.0036307000000000 ] - [ 0.0012277900000000, -0.0005660600000000, 0.0028361200000000 ] - [ 0.0005918500000000, 0.0004306700000000, 0.0036123200000000 ] - [ -0.0008390600000000, 0.0033111100000000, -0.0004990100000000 ] - [ -0.0003636900000000, 0.0029075500000000, -0.0003319200000000 ] - [ 0.0055461500000000, 0.0073680100000000, 0.0077218000000000 ] - [ 0.0056441400000000, 0.0067963700000000, 0.0077939700000000 ] - [ -0.0065997300000000, 0.0032673800000000, -0.0097240900000000 ] - [ -0.0055794700000000, 0.0059861200000000, -0.0078988500000000 ] - [ 0.0063084700000000, -0.0065526400000000, 0.0083090000000000 ] - [ 0.0053759000000000, -0.0064378800000000, 0.0078644400000000 ] - [ -0.0049642400000000, -0.0060402500000000, -0.0081971100000000 ] - [ -0.0059797300000000, -0.0064378100000000, -0.0078900700000000 ] - [ -0.0009403300000000, 0.0004991400000000, 0.0009210800000000 ] - [ -0.0004886600000000, 0.0010230300000000, 0.0005876000000000 ] - [ -0.0006685000000000, 0.0003342700000000, -0.0027730000000000 ] - [ -0.0004514100000000, 0.0008484300000000, -0.0028577900000000 ] - [ -0.0005176300000000, 0.0224836300000000, 0.0086434000000000 ] - [ 0.0013561800000000, 0.0008552000000000, 0.0072822100000000 ] - [ -0.0016947300000000, -0.0026026800000000, -0.0017854100000000 ] - [ -0.0016708100000000, -0.0025373100000000, -0.0018503700000000 ] - [ -0.0014221600000000, -0.0131571200000000, -0.0052419000000000 ] - [ -0.0014953000000000, -0.0128617600000000, -0.0052807500000000 ] - [ 0.0002091500000000, 0.0087930800000000, 0.0054234400000000 ] - [ -0.0002456300000000, 0.0081718300000000, 0.0055049600000000 ] - [ -0.0004781300000000, 0.0005248800000000, -0.0023569600000000 ] - [ -0.0005216200000000, 0.0009363000000000, -0.0022353500000000 ] - [ 0.0024192100000000, -0.0016523400000000, 0.0055481500000000 ] - [ 0.0004969400000000, 0.0012207900000000, 0.0021919400000000 ] - [ 0.0001345200000000, 0.0091192000000000, -0.0056170700000000 ] - [ -0.0001975800000000, 0.0090051800000000, -0.0055055400000000 ] - [ 0.0013580000000000, -0.0159285700000000, 0.0014056000000000 ] - [ 0.0014048600000000, -0.0127524700000000, 0.0052825700000000 ] - [ 0.0014940400000000, -0.0018958600000000, 0.0021380900000000 ] - [ 0.0011559100000000, -0.0020885500000000, 0.0018577100000000 ] - [ -0.0014022200000000, 0.0007153200000000, -0.0072353600000000 ] - [ -0.0013868800000000, 0.0009222100000000, -0.0072251700000000 ] - [ 0.0005020400000000, -0.0010331100000000, 0.0028862000000000 ] - [ 0.0005120900000000, -0.0010136200000000, 0.0029347300000000 ] - [ 0.0005745500000000, 0.0009966100000000, -0.0003805300000000 ] - [ 0.0006463300000000, 0.0010535900000000, -0.0006344800000000 ] - [ -0.0005703600000000, -0.0009047600000000, 0.0002928000000000 ] - [ -0.0006223800000000, -0.0009556200000000, 0.0006323100000000 ] - [ -0.0004436600000000, 0.0008146700000000, -0.0028571600000000 ] - [ -0.0006121700000000, 0.0008237200000000, -0.0028559700000000 ] - [ 0.0013807600000000, -0.0013533100000000, 0.0070879400000000 ] - [ 0.0014006500000000, -0.0010268500000000, 0.0072492300000000 ] - [ -0.0014605400000000, 0.0023485800000000, -0.0017095700000000 ] - [ -0.0017926900000000, 0.0024166900000000, -0.0019190800000000 ] - [ -0.0014124800000000, 0.0124497900000000, -0.0054678400000000 ] - [ -0.0014297200000000, 0.0127413100000000, -0.0052738600000000 ] - [ 0.0001696700000000, -0.0090258800000000, 0.0054523200000000 ] - [ 0.0000557700000000, -0.0091035800000000, 0.0054450300000000 ] - [ -0.0005665400000000, -0.0007256000000000, -0.0023384600000000 ] - [ -0.0004954400000000, -0.0009096200000000, -0.0022381000000000 ] - [ 0.0005597600000000, -0.0014310800000000, 0.0021910200000000 ] - [ 0.0005973100000000, -0.0012452800000000, 0.0022044400000000 ] - [ 0.0000653800000000, -0.0088144000000000, -0.0053391300000000 ] - [ -0.0001487000000000, -0.0087524100000000, -0.0054333300000000 ] - [ 0.0012181400000000, 0.0116362100000000, 0.0076145900000000 ] - [ 0.0014446200000000, 0.0128958600000000, 0.0052788600000000 ] - [ 0.0018399400000000, 0.0018431900000000, 0.0024863300000000 ] - [ 0.0014630800000000, 0.0022839500000000, 0.0018961300000000 ] - [ -0.0017198300000000, -0.0044227000000000, -0.0092488900000000 ] - [ -0.0013902800000000, -0.0009609700000000, -0.0072264200000000 ] - [ 0.0005939100000000, 0.0009148400000000, 0.0029425300000000 ] - [ 0.0002831700000000, 0.0008756800000000, 0.0027308800000000 ] - [ 0.0005595200000000, -0.0012079900000000, -0.0006191800000000 ] - [ 0.0006009000000000, -0.0011054200000000, -0.0006144600000000 ]- atom: 29 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0004323100000000, -0.0022433600000000, 0.0014940000000000 ] - [ 0.0004100200000000, -0.0026550100000000, 0.0007290200000000 ] - [ -0.0010844300000000, -0.0022291100000000, -0.0016907800000000 ] - [ -0.0007376200000000, -0.0006494100000000, -0.0031914000000000 ] - [ 0.0004679500000000, -0.0013278600000000, 0.0036905200000000 ] - [ 0.0005382600000000, -0.0007916000000000, 0.0035961800000000 ] - [ -0.0004540900000000, -0.0023060900000000, -0.0008779100000000 ] - [ -0.0004978600000000, -0.0027057700000000, -0.0005227000000000 ] - [ 0.0005906900000000, 0.0026099300000000, -0.0006011800000000 ] - [ 0.0003316900000000, 0.0024906100000000, -0.0000242400000000 ] - [ -0.0005863600000000, 0.0007411300000000, -0.0036643300000000 ] - [ -0.0005726900000000, 0.0007478900000000, -0.0036853500000000 ] - [ -0.0015554800000000, 0.0010795000000000, 0.0069296600000000 ] - [ 0.0004064900000000, 0.0007347400000000, 0.0035555100000000 ] - [ -0.0003034700000000, 0.0024285500000000, -0.0001898300000000 ] - [ -0.0005179700000000, 0.0026508400000000, -0.0003552500000000 ] - [ 0.0055968700000000, 0.0065048700000000, 0.0078286700000000 ] - [ 0.0055925400000000, 0.0064699500000000, 0.0078273800000000 ] - [ 0.0012354700000000, 0.0085065900000000, 0.0028036600000000 ] - [ -0.0054465300000000, 0.0064908500000000, -0.0071023900000000 ] - [ 0.0051044000000000, -0.0069507000000000, 0.0072376400000000 ] - [ 0.0058421100000000, -0.0064844700000000, 0.0076594400000000 ] - [ -0.0049222900000000, -0.0057002000000000, -0.0079292000000000 ] - [ -0.0057676400000000, -0.0063281400000000, -0.0078497000000000 ] - [ -0.0007250900000000, 0.0008995900000000, 0.0003658000000000 ] - [ -0.0005516800000000, 0.0010250300000000, 0.0005296300000000 ] - [ 0.0003550100000000, -0.0009347400000000, -0.0042711200000000 ] - [ -0.0012829800000000, -0.0007735500000000, -0.0045264100000000 ] - [ -0.0043960000000000, -0.0005092500000000, -0.0186389400000000 ] - [ 0.0014445800000000, 0.0009449000000000, 0.0071298500000000 ] - [ -0.0016413000000000, -0.0023177200000000, -0.0019670200000000 ] - [ -0.0016256400000000, -0.0023558900000000, -0.0018975300000000 ] - [ -0.0014631800000000, -0.0129621700000000, -0.0053374300000000 ] - [ -0.0014404700000000, -0.0128421500000000, -0.0052949200000000 ] - [ 0.0001942000000000, 0.0088085700000000, 0.0053623700000000 ] - [ -0.0000151900000000, 0.0087100200000000, 0.0054687400000000 ] - [ -0.0006034800000000, 0.0010542100000000, -0.0023202600000000 ] - [ -0.0004829400000000, 0.0011620800000000, -0.0022431000000000 ] - [ 0.0016572700000000, -0.0027243000000000, 0.0043174300000000 ] - [ 0.0005593800000000, 0.0010967500000000, 0.0021972500000000 ] - [ -0.0001681600000000, 0.0088991800000000, -0.0055407300000000 ] - [ 0.0003497800000000, 0.0097457700000000, -0.0055736900000000 ] - [ 0.0013332700000000, -0.0084632700000000, 0.0085083400000000 ] - [ 0.0015275200000000, -0.0128562400000000, 0.0052686400000000 ] - [ 0.0009934800000000, -0.0022223200000000, 0.0021839300000000 ] - [ 0.0031476500000000, -0.0030016100000000, 0.0021078500000000 ] - [ -0.0014234700000000, 0.0009935900000000, -0.0071764300000000 ] - [ -0.0013788300000000, 0.0010037400000000, -0.0072149500000000 ] - [ 0.0005395000000000, -0.0008539700000000, 0.0028934100000000 ] - [ 0.0005123500000000, -0.0008756800000000, 0.0029030700000000 ] - [ 0.0005022300000000, 0.0010356400000000, -0.0003020800000000 ] - [ 0.0005787300000000, 0.0009731700000000, -0.0004573000000000 ] - [ -0.0010345200000000, -0.0009697900000000, 0.0022479700000000 ] - [ -0.0006017400000000, -0.0010177800000000, 0.0006137700000000 ] - [ -0.0005028800000000, 0.0008566700000000, -0.0028278100000000 ] - [ -0.0005716100000000, 0.0008921100000000, -0.0026791300000000 ] - [ 0.0013798600000000, -0.0011410200000000, 0.0078671200000000 ] - [ 0.0014246800000000, -0.0009803700000000, 0.0072855100000000 ] - [ -0.0018041100000000, 0.0031323800000000, -0.0011969500000000 ] - [ -0.0015036200000000, 0.0023806700000000, -0.0018063500000000 ] - [ -0.0014801600000000, 0.0129596800000000, -0.0050822500000000 ] - [ -0.0014377500000000, 0.0128387200000000, -0.0052558600000000 ] - [ 0.0000928400000000, -0.0088762200000000, 0.0054771300000000 ] - [ 0.0001724600000000, -0.0088427000000000, 0.0054726400000000 ] - [ -0.0001775200000000, -0.0008591700000000, -0.0018197100000000 ] - [ -0.0005789100000000, -0.0011327300000000, -0.0021557600000000 ] - [ 0.0005625800000000, -0.0011372900000000, 0.0022493200000000 ] - [ 0.0005657300000000, -0.0011184500000000, 0.0022276200000000 ] - [ -0.0000572800000000, -0.0089523200000000, -0.0054006000000000 ] - [ -0.0003222400000000, -0.0090899900000000, -0.0053508700000000 ] - [ 0.0010654500000000, 0.0100193400000000, 0.0087048800000000 ] - [ 0.0014661500000000, 0.0128261500000000, 0.0052952900000000 ] - [ 0.0016724000000000, 0.0022974900000000, 0.0019390000000000 ] - [ 0.0014935800000000, 0.0022899800000000, 0.0018469700000000 ] - [ -0.0011261400000000, 0.0009899700000000, -0.0067447200000000 ] - [ -0.0013926500000000, -0.0010002600000000, -0.0072679000000000 ] - [ 0.0003016900000000, 0.0010385900000000, 0.0028037000000000 ] - [ 0.0005646400000000, 0.0008904600000000, 0.0027749900000000 ] - [ 0.0006242800000000, -0.0010049800000000, -0.0007085600000000 ] - [ 0.0006059000000000, -0.0010322400000000, -0.0006512400000000 ]- atom: 29 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0006792600000000, -0.0029425000000000, -0.0006805100000000 ] - [ 0.0006785400000000, -0.0025289400000000, 0.0000892600000000 ] - [ -0.0000165700000000, 0.0005939500000000, -0.0052864400000000 ] - [ -0.0003617000000000, -0.0009635200000000, -0.0037945600000000 ] - [ 0.0006177900000000, -0.0002780500000000, 0.0032862100000000 ] - [ 0.0005623900000000, -0.0008216000000000, 0.0033902300000000 ] - [ -0.0006509400000000, -0.0028611400000000, 0.0000582000000000 ] - [ -0.0005893700000000, -0.0024602300000000, -0.0002912300000000 ] - [ 0.0005079900000000, 0.0025489900000000, 0.0014463300000000 ] - [ 0.0007669900000000, 0.0026715900000000, 0.0008689700000000 ] - [ -0.0005040500000000, 0.0008776400000000, -0.0033137000000000 ] - [ -0.0005185300000000, 0.0008643900000000, -0.0032897600000000 ] - [ 0.0027819000000000, 0.0004749700000000, -0.0001622100000000 ] - [ 0.0006850500000000, 0.0008737600000000, 0.0034093400000000 ] - [ -0.0007982500000000, 0.0027513000000000, -0.0006510900000000 ] - [ -0.0005848100000000, 0.0025284400000000, -0.0004933500000000 ] - [ 0.0055676900000000, 0.0062961200000000, 0.0072365700000000 ] - [ 0.0055512700000000, 0.0063499500000000, 0.0072223400000000 ] - [ -0.0120554000000000, 0.0043473200000000, -0.0175215000000000 ] - [ -0.0056854300000000, 0.0063162400000000, -0.0079404800000000 ] - [ 0.0060540000000000, -0.0058292100000000, 0.0078197500000000 ] - [ 0.0053024000000000, -0.0062969900000000, 0.0074212400000000 ] - [ -0.0062473900000000, -0.0071284200000000, -0.0071042600000000 ] - [ -0.0053820400000000, -0.0064803500000000, -0.0072255700000000 ] - [ -0.0005053000000000, 0.0011642000000000, 0.0008094300000000 ] - [ -0.0006801300000000, 0.0010390100000000, 0.0006546300000000 ] - [ -0.0012867500000000, -0.0008712600000000, -0.0016796500000000 ] - [ 0.0002977000000000, -0.0010323000000000, -0.0014288100000000 ] - [ 0.0066177000000000, 0.0023748400000000, 0.0328852800000000 ] - [ 0.0012855600000000, 0.0009565000000000, 0.0072148400000000 ] - [ -0.0015105800000000, -0.0023373600000000, -0.0016264300000000 ] - [ -0.0015133400000000, -0.0022970000000000, -0.0016939700000000 ] - [ -0.0014666200000000, -0.0127096800000000, -0.0051981100000000 ] - [ -0.0014835800000000, -0.0128199800000000, -0.0052387100000000 ] - [ 0.0000123000000000, 0.0091741900000000, 0.0055518900000000 ] - [ 0.0002259200000000, 0.0092646300000000, 0.0054414100000000 ] - [ -0.0004066900000000, 0.0011805500000000, -0.0020386800000000 ] - [ -0.0005254000000000, 0.0010510900000000, -0.0021179400000000 ] - [ -0.0006290100000000, 0.0049152500000000, 0.0000590300000000 ] - [ 0.0004454800000000, 0.0011136700000000, 0.0021625600000000 ] - [ -0.0000451200000000, 0.0090743000000000, -0.0053735900000000 ] - [ -0.0005606200000000, 0.0082350200000000, -0.0053382400000000 ] - [ 0.0016010800000000, -0.0171372400000000, 0.0020671300000000 ] - [ 0.0013991200000000, -0.0128109400000000, 0.0052640100000000 ] - [ 0.0021301500000000, -0.0024237600000000, 0.0014029000000000 ] - [ 0.0000031200000000, -0.0016549300000000, 0.0014815100000000 ] - [ -0.0013121800000000, 0.0009068800000000, -0.0071771900000000 ] - [ -0.0013526800000000, 0.0008945500000000, -0.0071352200000000 ] - [ 0.0004280200000000, -0.0009553500000000, 0.0030660500000000 ] - [ 0.0004551400000000, -0.0009321600000000, 0.0030510000000000 ] - [ 0.0007376900000000, 0.0010243400000000, -0.0008922100000000 ] - [ 0.0006557200000000, 0.0010894000000000, -0.0007427700000000 ] - [ -0.0001941300000000, -0.0010907800000000, -0.0011022300000000 ] - [ -0.0006294400000000, -0.0010445100000000, 0.0005443700000000 ] - [ -0.0004608600000000, 0.0009503700000000, -0.0031354400000000 ] - [ -0.0003855700000000, 0.0009152800000000, -0.0032935300000000 ] - [ 0.0013492700000000, -0.0007557200000000, 0.0064743900000000 ] - [ 0.0013062900000000, -0.0009231400000000, 0.0070638500000000 ] - [ -0.0013470800000000, 0.0015068900000000, -0.0024062700000000 ] - [ -0.0016584800000000, 0.0022730200000000, -0.0017892100000000 ] - [ -0.0014292400000000, 0.0126866900000000, -0.0054543600000000 ] - [ -0.0014798500000000, 0.0128129900000000, -0.0052850000000000 ] - [ 0.0001107800000000, -0.0091128700000000, 0.0054332700000000 ] - [ 0.0000290700000000, -0.0091546500000000, 0.0054393100000000 ] - [ -0.0008275900000000, -0.0013602000000000, -0.0025481300000000 ] - [ -0.0004208800000000, -0.0010621900000000, -0.0022077900000000 ] - [ 0.0004400300000000, -0.0010840500000000, 0.0021088800000000 ] - [ 0.0004406800000000, -0.0011042400000000, 0.0021309200000000 ] - [ -0.0001556000000000, -0.0090156200000000, -0.0055124700000000 ] - [ 0.0001174000000000, -0.0088838100000000, -0.0055626500000000 ] - [ 0.0018672000000000, 0.0157070000000000, 0.0017695700000000 ] - [ 0.0014607700000000, 0.0128455100000000, 0.0052395700000000 ] - [ 0.0014785300000000, 0.0023572100000000, 0.0016542200000000 ] - [ 0.0016632000000000, 0.0023685400000000, 0.0017484900000000 ] - [ -0.0015957100000000, -0.0029027100000000, -0.0075917200000000 ] - [ -0.0013278100000000, -0.0008993900000000, -0.0070657200000000 ] - [ 0.0006570500000000, 0.0007672200000000, 0.0031721200000000 ] - [ 0.0003885800000000, 0.0009195100000000, 0.0032100100000000 ] - [ 0.0006021100000000, -0.0010630600000000, -0.0004408900000000 ] - [ 0.0006237600000000, -0.0010334500000000, -0.0005174900000000 ]- atom: 31 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0000794300000000, -0.0029749500000000, 0.0003553600000000 ] - [ 0.0007394000000000, -0.0023083200000000, 0.0007096700000000 ] - [ -0.0008447400000000, -0.0004790200000000, -0.0036214300000000 ] - [ -0.0004690700000000, -0.0013191000000000, -0.0035771400000000 ] - [ 0.0019423800000000, 0.0002998300000000, 0.0028009500000000 ] - [ -0.0003286600000000, -0.0005036700000000, 0.0035081500000000 ] - [ 0.0002935000000000, -0.0025353600000000, -0.0003621600000000 ] - [ -0.0010790700000000, -0.0030158900000000, -0.0007028000000000 ] - [ 0.0002590400000000, 0.0025803000000000, 0.0004379300000000 ] - [ 0.0006622300000000, 0.0027202400000000, 0.0004161600000000 ] - [ -0.0011459400000000, 0.0007055300000000, -0.0036618900000000 ] - [ -0.0003058500000000, 0.0012069400000000, -0.0036747300000000 ] - [ 0.0007710700000000, 0.0006671800000000, 0.0035971800000000 ] - [ 0.0004253700000000, 0.0006882900000000, 0.0036600200000000 ] - [ 0.0007916500000000, 0.0018871100000000, 0.0003995800000000 ] - [ -0.0014613600000000, 0.0025920000000000, -0.0002782100000000 ] - [ 0.0037113000000000, 0.0068883300000000, 0.0082311100000000 ] - [ 0.0202481900000000, 0.0109491200000000, 0.0132112400000000 ] - [ -0.0053176600000000, 0.0061843200000000, -0.0077313300000000 ] - [ -0.0059455300000000, 0.0063166600000000, -0.0077851800000000 ] - [ 0.0051850100000000, -0.0063006000000000, 0.0077634100000000 ] - [ 0.0059800700000000, -0.0067144000000000, 0.0077561600000000 ] - [ -0.0048402500000000, -0.0068927700000000, -0.0081940400000000 ] - [ -0.0060460200000000, -0.0062543500000000, -0.0077872300000000 ] - [ -0.0004713200000000, 0.0024484600000000, 0.0013498400000000 ] - [ -0.0004279300000000, 0.0009803500000000, 0.0004361100000000 ] - [ -0.0003997100000000, -0.0008648800000000, -0.0028995300000000 ] - [ -0.0006076100000000, -0.0008193200000000, -0.0028757500000000 ] - [ 0.0013515400000000, 0.0010614300000000, 0.0072133500000000 ] - [ 0.0014249800000000, 0.0010373000000000, 0.0072299200000000 ] - [ -0.0252784900000000, -0.0101981300000000, -0.0106419700000000 ] - [ -0.0011814400000000, -0.0023273500000000, -0.0018053200000000 ] - [ -0.0008237300000000, -0.0139116300000000, -0.0055195200000000 ] - [ -0.0003656600000000, -0.0112690800000000, -0.0057198500000000 ] - [ -0.0005226800000000, 0.0111228200000000, 0.0057555500000000 ] - [ 0.0005156000000000, 0.0088013200000000, 0.0054252200000000 ] - [ 0.0001030400000000, 0.0012757900000000, -0.0022446100000000 ] - [ 0.0020950400000000, -0.0011912900000000, -0.0015126800000000 ] - [ 0.0003763100000000, 0.0011457300000000, 0.0021893600000000 ] - [ 0.0006795200000000, 0.0013341100000000, 0.0022425300000000 ] - [ 0.0000816600000000, 0.0089823900000000, -0.0054802300000000 ] - [ -0.0003586400000000, 0.0090500700000000, -0.0054125200000000 ] - [ 0.0014812900000000, -0.0125714100000000, 0.0052934100000000 ] - [ 0.0014961400000000, -0.0130327100000000, 0.0053087700000000 ] - [ 0.0017643000000000, -0.0023633900000000, 0.0019102700000000 ] - [ 0.0014954700000000, -0.0022569200000000, 0.0018861600000000 ] - [ -0.0010743000000000, 0.0008581900000000, -0.0078477300000000 ] - [ -0.0004223000000000, 0.0005224000000000, -0.0056902300000000 ] - [ -0.0003186600000000, -0.0009612600000000, 0.0051286900000000 ] - [ 0.0009115600000000, -0.0008722500000000, 0.0027702900000000 ] - [ 0.0006739800000000, 0.0009699900000000, -0.0006776600000000 ] - [ 0.0005391100000000, 0.0011298100000000, -0.0004593700000000 ] - [ -0.0006591000000000, -0.0009883400000000, 0.0006017900000000 ] - [ -0.0005487500000000, -0.0010401300000000, 0.0006358600000000 ] - [ -0.0003226100000000, 0.0008655900000000, -0.0028433500000000 ] - [ -0.0008535800000000, 0.0007994400000000, -0.0029449100000000 ] - [ 0.0015507800000000, -0.0008245300000000, 0.0070519300000000 ] - [ 0.0014208500000000, -0.0011578900000000, 0.0073532800000000 ] - [ -0.0017990400000000, 0.0024097900000000, -0.0019073700000000 ] - [ -0.0014647700000000, 0.0023757500000000, -0.0018032400000000 ] - [ -0.0013326500000000, 0.0127017800000000, -0.0051368100000000 ] - [ -0.0013835400000000, 0.0129980600000000, -0.0053805600000000 ] - [ -0.0001864100000000, -0.0088023600000000, 0.0056214400000000 ] - [ 0.0003412700000000, -0.0089695400000000, 0.0054766500000000 ] - [ -0.0004965200000000, -0.0010840000000000, -0.0021907900000000 ] - [ -0.0005608800000000, -0.0009611100000000, -0.0022307300000000 ] - [ 0.0006852300000000, -0.0005764900000000, 0.0035246000000000 ] - [ 0.0007593400000000, -0.0013081700000000, 0.0022028100000000 ] - [ 0.0000085900000000, -0.0089354900000000, -0.0054492800000000 ] - [ -0.0002860300000000, -0.0088392200000000, -0.0054168000000000 ] - [ 0.0015157200000000, 0.0129523900000000, 0.0053950700000000 ] - [ 0.0014300300000000, 0.0127960700000000, 0.0052732800000000 ] - [ 0.0019024600000000, 0.0024411200000000, 0.0019288100000000 ] - [ 0.0014395700000000, 0.0020276500000000, 0.0016006000000000 ] - [ -0.0012425700000000, -0.0012069400000000, -0.0071820400000000 ] - [ -0.0013890300000000, -0.0008285900000000, -0.0073615100000000 ] - [ 0.0002581500000000, 0.0008171400000000, 0.0028422500000000 ] - [ 0.0006681100000000, 0.0009084900000000, 0.0028534800000000 ] - [ 0.0011196000000000, -0.0011230100000000, -0.0004920700000000 ] - [ 0.0033842400000000, 0.0000846100000000, -0.0028456800000000 ]- atom: 31 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ 0.0008946200000000, -0.0024181500000000, 0.0005108500000000 ] - [ 0.0002281800000000, -0.0030878600000000, 0.0001558300000000 ] - [ -0.0002993100000000, -0.0010450100000000, -0.0036214700000000 ] - [ -0.0006730000000000, -0.0002037200000000, -0.0036667500000000 ] - [ -0.0007981700000000, -0.0018346200000000, 0.0044495100000000 ] - [ 0.0014766300000000, -0.0010136800000000, 0.0037331500000000 ] - [ -0.0012644500000000, -0.0028554200000000, -0.0005023300000000 ] - [ 0.0001117400000000, -0.0023789500000000, -0.0001622500000000 ] - [ 0.0007060000000000, 0.0028113700000000, 0.0004263500000000 ] - [ 0.0003094100000000, 0.0026692800000000, 0.0004500900000000 ] - [ 0.0000004800000000, 0.0008219200000000, -0.0035779200000000 ] - [ -0.0008304200000000, 0.0003188600000000, -0.0035669600000000 ] - [ 0.0003732700000000, 0.0008530600000000, 0.0036453600000000 ] - [ 0.0007178300000000, 0.0008354200000000, 0.0035772600000000 ] - [ -0.0017648300000000, 0.0035170100000000, -0.0012744100000000 ] - [ 0.0004851200000000, 0.0027977500000000, -0.0005871100000000 ] - [ 0.0075258600000000, 0.0059916200000000, 0.0073442500000000 ] - [ -0.0084189900000000, 0.0021808500000000, 0.0026333600000000 ] - [ -0.0059395100000000, 0.0066835600000000, -0.0078303100000000 ] - [ -0.0053051000000000, 0.0065613100000000, -0.0077792700000000 ] - [ 0.0060615200000000, -0.0065749400000000, 0.0078065600000000 ] - [ 0.0052729200000000, -0.0061604400000000, 0.0078224200000000 ] - [ -0.0064101800000000, -0.0059962800000000, -0.0073670300000000 ] - [ -0.0052033400000000, -0.0066211600000000, -0.0077891400000000 ] - [ -0.0007235800000000, -0.0003747600000000, -0.0001408800000000 ] - [ -0.0007761600000000, 0.0010938900000000, 0.0007715500000000 ] - [ -0.0006081400000000, -0.0008881800000000, -0.0028863900000000 ] - [ -0.0003993300000000, -0.0009332200000000, -0.0029110400000000 ] - [ 0.0014160200000000, 0.0009265300000000, 0.0072410500000000 ] - [ 0.0013410600000000, 0.0009503600000000, 0.0072246700000000 ] - [ 0.0213479100000000, 0.0052360900000000, 0.0066107500000000 ] - [ -0.0020753600000000, -0.0023816400000000, -0.0019458800000000 ] - [ -0.0020413900000000, -0.0117111600000000, -0.0050354600000000 ] - [ -0.0024853700000000, -0.0143554000000000, -0.0048415500000000 ] - [ 0.0007317100000000, 0.0067446800000000, 0.0051389900000000 ] - [ -0.0002920100000000, 0.0090711900000000, 0.0054712500000000 ] - [ -0.0011795300000000, 0.0008707100000000, -0.0021782200000000 ] - [ -0.0031224200000000, 0.0033109100000000, -0.0028957700000000 ] - [ 0.0006960800000000, 0.0010084300000000, 0.0022353700000000 ] - [ 0.0003918100000000, 0.0008190300000000, 0.0021823400000000 ] - [ -0.0003040600000000, 0.0088880500000000, -0.0054167000000000 ] - [ 0.0001366000000000, 0.0088237400000000, -0.0054843000000000 ] - [ 0.0013812700000000, -0.0130628000000000, 0.0052617100000000 ] - [ 0.0013641500000000, -0.0126042200000000, 0.0052456900000000 ] - [ 0.0014933400000000, -0.0023438300000000, 0.0018404100000000 ] - [ 0.0017625900000000, -0.0024502800000000, 0.0018645100000000 ] - [ -0.0016940000000000, 0.0011279600000000, -0.0065993000000000 ] - [ -0.0023349200000000, 0.0014588800000000, -0.0087531500000000 ] - [ 0.0013107400000000, -0.0007939200000000, 0.0006517900000000 ] - [ 0.0000968800000000, -0.0008815300000000, 0.0030165500000000 ] - [ 0.0005314300000000, 0.0011037900000000, -0.0005314300000000 ] - [ 0.0006641900000000, 0.0009448300000000, -0.0007511700000000 ] - [ -0.0005432800000000, -0.0010849000000000, 0.0006045200000000 ] - [ -0.0006550800000000, -0.0010334400000000, 0.0005713900000000 ] - [ -0.0006836900000000, 0.0008883500000000, -0.0029424200000000 ] - [ -0.0001536100000000, 0.0009543000000000, -0.0028415800000000 ] - [ 0.0012183900000000, -0.0011614100000000, 0.0074007400000000 ] - [ 0.0013448200000000, -0.0008302200000000, 0.0071024500000000 ] - [ -0.0014597200000000, 0.0022987800000000, -0.0018439100000000 ] - [ -0.0017938000000000, 0.0023334600000000, -0.0019478500000000 ] - [ -0.0015242000000000, 0.0129325600000000, -0.0054164000000000 ] - [ -0.0014762000000000, 0.0126378400000000, -0.0051765600000000 ] - [ 0.0004073100000000, -0.0090710200000000, 0.0052750000000000 ] - [ -0.0001181600000000, -0.0089036600000000, 0.0054184300000000 ] - [ -0.0005723700000000, -0.0010670000000000, -0.0022339100000000 ] - [ -0.0005093000000000, -0.0011877300000000, -0.0021951800000000 ] - [ 0.0003934600000000, -0.0015757500000000, 0.0008988600000000 ] - [ 0.0003115600000000, -0.0008449800000000, 0.0022222900000000 ] - [ -0.0002305800000000, -0.0089356200000000, -0.0054472800000000 ] - [ 0.0000647800000000, -0.0090317500000000, -0.0054795900000000 ] - [ 0.0013461800000000, 0.0126853600000000, 0.0051602000000000 ] - [ 0.0014293800000000, 0.0128399700000000, 0.0052823000000000 ] - [ 0.0013578600000000, 0.0022682800000000, 0.0018225200000000 ] - [ 0.0018216000000000, 0.0026787400000000, 0.0021490300000000 ] - [ -0.0015197200000000, -0.0007827600000000, -0.0072716800000000 ] - [ -0.0013768400000000, -0.0011564800000000, -0.0070930200000000 ] - [ 0.0007492400000000, 0.0009367100000000, 0.0029456700000000 ] - [ 0.0003406600000000, 0.0008466700000000, 0.0029330100000000 ] - [ 0.0000809000000000, -0.0009489500000000, -0.0007196800000000 ] - [ -0.0021353800000000, -0.0021352800000000, 0.0016072100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000424000000000, -0.0029469200000000, 0.0003830600000000 ] - [ 0.0006955000000000, -0.0030215700000000, 0.0003348700000000 ] - [ -0.0004549700000000, -0.0011453200000000, -0.0036925700000000 ] - [ -0.0010431400000000, -0.0015241000000000, -0.0035503600000000 ] - [ 0.0018016100000000, 0.0029763100000000, -0.0002012300000000 ] - [ 0.0007673000000000, -0.0005652800000000, 0.0037836500000000 ] - [ -0.0002470500000000, -0.0024207400000000, -0.0007847900000000 ] - [ -0.0006559300000000, -0.0026575600000000, -0.0004773100000000 ] - [ 0.0002803500000000, 0.0024072500000000, 0.0004704000000000 ] - [ 0.0006290800000000, 0.0024368200000000, 0.0005204200000000 ] - [ -0.0006959700000000, 0.0011980200000000, -0.0034458100000000 ] - [ -0.0004357300000000, 0.0013116800000000, -0.0034585100000000 ] - [ 0.0006339400000000, 0.0002311900000000, 0.0036600600000000 ] - [ 0.0005406600000000, 0.0005174200000000, 0.0036322000000000 ] - [ -0.0021262400000000, 0.0105665300000000, -0.0055160400000000 ] - [ -0.0007917500000000, 0.0027475200000000, -0.0004243800000000 ] - [ 0.0053918500000000, 0.0075009000000000, 0.0074758600000000 ] - [ 0.0114654800000000, 0.0120219700000000, 0.0087095700000000 ] - [ -0.0055175800000000, 0.0055463000000000, -0.0077753200000000 ] - [ -0.0056077400000000, 0.0060473800000000, -0.0078081600000000 ] - [ 0.0058128200000000, -0.0066271700000000, 0.0078919900000000 ] - [ 0.0054539700000000, -0.0066543700000000, 0.0078327700000000 ] - [ -0.0053784800000000, -0.0060380100000000, -0.0081308900000000 ] - [ -0.0056631800000000, -0.0062943000000000, -0.0077834600000000 ] - [ 0.0005977700000000, 0.0041610800000000, 0.0020864200000000 ] - [ -0.0006420700000000, 0.0010438300000000, 0.0006722400000000 ] - [ -0.0004897600000000, -0.0007476900000000, -0.0028721800000000 ] - [ -0.0005630800000000, -0.0006387600000000, -0.0028252800000000 ] - [ 0.0014033300000000, 0.0012532200000000, 0.0072696800000000 ] - [ 0.0014398800000000, 0.0011875500000000, 0.0072315200000000 ] - [ -0.0092804000000000, -0.0283525700000000, 0.0039647500000000 ] - [ -0.0015797700000000, -0.0025254400000000, -0.0017481900000000 ] - [ -0.0021288000000000, -0.0123852300000000, -0.0049661000000000 ] - [ -0.0014549500000000, -0.0127179200000000, -0.0053037600000000 ] - [ 0.0021967900000000, 0.0141873100000000, 0.0069382000000000 ] - [ 0.0001392900000000, 0.0088044300000000, 0.0054774300000000 ] - [ 0.0000745900000000, 0.0008455300000000, -0.0021243700000000 ] - [ -0.0026778400000000, 0.0009676400000000, -0.0028753000000000 ] - [ 0.0005026000000000, 0.0014529700000000, 0.0021783500000000 ] - [ 0.0006569800000000, 0.0012935500000000, 0.0022237200000000 ] - [ -0.0000313900000000, 0.0090270400000000, -0.0054695900000000 ] - [ -0.0002525300000000, 0.0093821800000000, -0.0054092000000000 ] - [ 0.0015555100000000, -0.0123919200000000, 0.0053413000000000 ] - [ 0.0013746500000000, -0.0127342800000000, 0.0052798600000000 ] - [ 0.0016139400000000, -0.0021895900000000, 0.0019309600000000 ] - [ 0.0015098300000000, -0.0020846100000000, 0.0019372100000000 ] - [ -0.0011381600000000, 0.0005474500000000, -0.0073618800000000 ] - [ -0.0010668000000000, 0.0007410200000000, -0.0065833100000000 ] - [ 0.0002656500000000, -0.0019225600000000, 0.0034222900000000 ] - [ 0.0005898800000000, -0.0009811300000000, 0.0028541200000000 ] - [ 0.0005401900000000, 0.0010807200000000, -0.0005791500000000 ] - [ 0.0007252000000000, 0.0010853300000000, -0.0003794600000000 ] - [ -0.0006232600000000, -0.0009075100000000, 0.0005508100000000 ] - [ -0.0006027700000000, -0.0009642600000000, 0.0005595800000000 ] - [ -0.0004677400000000, 0.0008332500000000, -0.0029156600000000 ] - [ -0.0007451000000000, 0.0008622200000000, -0.0031473000000000 ] - [ 0.0017518000000000, -0.0009959200000000, 0.0064611000000000 ] - [ 0.0013594000000000, -0.0010651400000000, 0.0072054800000000 ] - [ -0.0016612600000000, 0.0024300900000000, -0.0018690900000000 ] - [ -0.0016289200000000, 0.0023939600000000, -0.0018463900000000 ] - [ -0.0017591200000000, 0.0127175400000000, -0.0056549100000000 ] - [ -0.0013884000000000, 0.0127877900000000, -0.0052955200000000 ] - [ 0.0002932500000000, -0.0089980500000000, 0.0050919400000000 ] - [ 0.0001279500000000, -0.0089812200000000, 0.0054343900000000 ] - [ -0.0005138500000000, -0.0008334600000000, -0.0022750300000000 ] - [ -0.0004945800000000, -0.0008593100000000, -0.0022473300000000 ] - [ 0.0006170300000000, -0.0017237600000000, 0.0023661800000000 ] - [ 0.0006263000000000, -0.0013513700000000, 0.0021720500000000 ] - [ -0.0000667200000000, -0.0088616700000000, -0.0054403200000000 ] - [ -0.0001683200000000, -0.0087543000000000, -0.0054256700000000 ] - [ 0.0015688700000000, 0.0131058900000000, 0.0054831700000000 ] - [ 0.0014126300000000, 0.0129103000000000, 0.0052903100000000 ] - [ 0.0016932200000000, 0.0022680500000000, 0.0019260500000000 ] - [ 0.0012843300000000, 0.0024572700000000, 0.0021937200000000 ] - [ -0.0017582600000000, -0.0004902600000000, -0.0072926800000000 ] - [ -0.0013113700000000, -0.0009348800000000, -0.0072949800000000 ] - [ 0.0006629700000000, 0.0011526900000000, 0.0027649300000000 ] - [ 0.0004710800000000, 0.0009078500000000, 0.0028840300000000 ] - [ 0.0003691000000000, -0.0012550900000000, -0.0004555000000000 ] - [ 0.0021739500000000, -0.0008537700000000, -0.0011796600000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008712400000000, -0.0025392700000000, 0.0005018000000000 ] - [ 0.0002105900000000, -0.0024674200000000, 0.0005511000000000 ] - [ -0.0007245700000000, -0.0003433500000000, -0.0036667100000000 ] - [ -0.0001416200000000, 0.0000365300000000, -0.0038006700000000 ] - [ -0.0006830200000000, -0.0045780200000000, 0.0077013600000000 ] - [ 0.0004165200000000, -0.0009194800000000, 0.0035665300000000 ] - [ -0.0006571100000000, -0.0030622600000000, -0.0000990000000000 ] - [ -0.0002489600000000, -0.0028309100000000, -0.0004072900000000 ] - [ 0.0006285400000000, 0.0030839600000000, 0.0004119000000000 ] - [ 0.0002768700000000, 0.0030502600000000, 0.0003620200000000 ] - [ -0.0004821200000000, 0.0002894700000000, -0.0039018200000000 ] - [ -0.0007414000000000, 0.0001753800000000, -0.0038899400000000 ] - [ 0.0005477400000000, 0.0012526400000000, 0.0036978400000000 ] - [ 0.0006409000000000, 0.0009700800000000, 0.0037221600000000 ] - [ 0.0011218500000000, -0.0048492500000000, 0.0044261200000000 ] - [ -0.0001216200000000, 0.0027329400000000, -0.0004559900000000 ] - [ 0.0058086100000000, 0.0053933800000000, 0.0082210600000000 ] - [ -0.0002039100000000, 0.0008738900000000, 0.0070132000000000 ] - [ -0.0056744100000000, 0.0073671200000000, -0.0079372800000000 ] - [ -0.0055913200000000, 0.0068585700000000, -0.0079052700000000 ] - [ 0.0053864500000000, -0.0062782700000000, 0.0078199700000000 ] - [ 0.0057412100000000, -0.0062488300000000, 0.0078723800000000 ] - [ -0.0058295200000000, -0.0068691300000000, -0.0075880500000000 ] - [ -0.0055391400000000, -0.0066102700000000, -0.0079253800000000 ] - [ -0.0018136600000000, -0.0021786100000000, -0.0009319000000000 ] - [ -0.0005402100000000, 0.0010187300000000, 0.0005036500000000 ] - [ -0.0005471200000000, -0.0009697200000000, -0.0028118800000000 ] - [ -0.0004742600000000, -0.0010756400000000, -0.0028578100000000 ] - [ 0.0013956300000000, 0.0007769800000000, 0.0072494800000000 ] - [ 0.0013590900000000, 0.0008425500000000, 0.0072887800000000 ] - [ 0.0061088900000000, 0.0235167000000000, -0.0076987900000000 ] - [ -0.0016744100000000, -0.0021711400000000, -0.0020359400000000 ] - [ -0.0007502100000000, -0.0132800000000000, -0.0055989600000000 ] - [ -0.0014257400000000, -0.0129653500000000, -0.0052594600000000 ] - [ -0.0019048400000000, 0.0036999900000000, 0.0039834600000000 ] - [ 0.0001043300000000, 0.0089757800000000, 0.0054137500000000 ] - [ -0.0011762000000000, 0.0013286700000000, -0.0023357200000000 ] - [ 0.0015965700000000, 0.0012078900000000, -0.0015787400000000 ] - [ 0.0006002900000000, 0.0007250400000000, 0.0022809200000000 ] - [ 0.0004455500000000, 0.0008887400000000, 0.0022350300000000 ] - [ -0.0002132400000000, 0.0087532400000000, -0.0054186200000000 ] - [ 0.0000065300000000, 0.0083968200000000, -0.0054809000000000 ] - [ 0.0013185300000000, -0.0132830700000000, 0.0052247400000000 ] - [ 0.0014968000000000, -0.0129400100000000, 0.0052870600000000 ] - [ 0.0016380900000000, -0.0025055000000000, 0.0018565700000000 ] - [ 0.0017404800000000, -0.0026096300000000, 0.0018479900000000 ] - [ -0.0016559000000000, 0.0014813900000000, -0.0071593100000000 ] - [ -0.0017316600000000, 0.0012903500000000, -0.0079359900000000 ] - [ 0.0007604100000000, 0.0002030300000000, 0.0022379100000000 ] - [ 0.0004443300000000, -0.0007357100000000, 0.0028343200000000 ] - [ 0.0006382400000000, 0.0009810300000000, -0.0005951900000000 ] - [ 0.0004565300000000, 0.0009763100000000, -0.0007933200000000 ] - [ -0.0005569600000000, -0.0011535400000000, 0.0006276300000000 ] - [ -0.0005778500000000, -0.0010982700000000, 0.0006198000000000 ] - [ -0.0005686400000000, 0.0008842900000000, -0.0027698300000000 ] - [ -0.0002924500000000, 0.0008553200000000, -0.0025349400000000 ] - [ 0.0010446800000000, -0.0010330900000000, 0.0080670000000000 ] - [ 0.0014382500000000, -0.0009626600000000, 0.0073138900000000 ] - [ -0.0015878000000000, 0.0022682000000000, -0.0019144900000000 ] - [ -0.0016213100000000, 0.0023027200000000, -0.0019370400000000 ] - [ -0.0011209300000000, 0.0129587700000000, -0.0049147300000000 ] - [ -0.0014839900000000, 0.0128870500000000, -0.0052709100000000 ] - [ -0.0000453600000000, -0.0087822700000000, 0.0057942500000000 ] - [ 0.0001191200000000, -0.0087952900000000, 0.0054533800000000 ] - [ -0.0005905200000000, -0.0013453000000000, -0.0021841200000000 ] - [ -0.0006079000000000, -0.0013230100000000, -0.0022104100000000 ] - [ 0.0004891200000000, -0.0004545500000000, 0.0021021300000000 ] - [ 0.0004740500000000, -0.0008258300000000, 0.0022871500000000 ] - [ -0.0001783600000000, -0.0089200600000000, -0.0054484400000000 ] - [ -0.0000777200000000, -0.0090235000000000, -0.0054624000000000 ] - [ 0.0013030200000000, 0.0125679000000000, 0.0050816800000000 ] - [ 0.0014590000000000, 0.0127637400000000, 0.0052770200000000 ] - [ 0.0015603100000000, 0.0024299500000000, 0.0018592800000000 ] - [ 0.0019704700000000, 0.0022344300000000, 0.0015851200000000 ] - [ -0.0010436600000000, -0.0015355600000000, -0.0072279100000000 ] - [ -0.0014884300000000, -0.0010922300000000, -0.0072266900000000 ] - [ 0.0003767800000000, 0.0005666600000000, 0.0029174700000000 ] - [ 0.0005669800000000, 0.0008103500000000, 0.0027964100000000 ] - [ 0.0008144800000000, -0.0008081900000000, -0.0007277600000000 ] - [ -0.0009890600000000, -0.0012126300000000, 0.0000063200000000 ]- atom: 31 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0004747800000000, -0.0026593400000000, 0.0005407300000000 ] - [ 0.0004639100000000, -0.0025932500000000, 0.0006939100000000 ] - [ -0.0007038500000000, -0.0005869900000000, -0.0035027000000000 ] - [ -0.0005132000000000, -0.0007446100000000, -0.0035422600000000 ] - [ -0.0010404800000000, -0.0060002400000000, 0.0098158600000000 ] - [ 0.0003323600000000, -0.0007310400000000, 0.0035941000000000 ] - [ -0.0001775700000000, -0.0031479600000000, -0.0005027700000000 ] - [ -0.0005997000000000, -0.0028510500000000, -0.0005866700000000 ] - [ 0.0005300500000000, 0.0028253700000000, 0.0003544500000000 ] - [ 0.0004025000000000, 0.0028468000000000, 0.0003384100000000 ] - [ -0.0008595700000000, 0.0006015600000000, -0.0040086200000000 ] - [ -0.0009499100000000, 0.0008351100000000, -0.0045085400000000 ] - [ 0.0006653200000000, 0.0009920500000000, 0.0035786200000000 ] - [ 0.0005590000000000, 0.0008583800000000, 0.0036337100000000 ] - [ 0.0005353100000000, -0.0011039800000000, 0.0022848800000000 ] - [ -0.0003166900000000, 0.0028136000000000, -0.0003136300000000 ] - [ 0.0053626700000000, 0.0059998800000000, 0.0084340000000000 ] - [ 0.0119832400000000, 0.0071490400000000, 0.0135329900000000 ] - [ -0.0055057100000000, 0.0068077500000000, -0.0076900300000000 ] - [ -0.0056508400000000, 0.0065397300000000, -0.0077501500000000 ] - [ 0.0052693400000000, -0.0062775800000000, 0.0075598600000000 ] - [ 0.0056792100000000, -0.0063970300000000, 0.0076020000000000 ] - [ -0.0054414400000000, -0.0071117000000000, -0.0079421700000000 ] - [ -0.0056386900000000, -0.0064852200000000, -0.0077963600000000 ] - [ -0.0003762700000000, 0.0017352700000000, 0.0004268600000000 ] - [ -0.0005317300000000, 0.0010208500000000, 0.0004948200000000 ] - [ -0.0004839400000000, -0.0009183200000000, -0.0029024200000000 ] - [ -0.0005151400000000, -0.0009459900000000, -0.0029410600000000 ] - [ 0.0013779200000000, 0.0009038300000000, 0.0071439600000000 ] - [ 0.0013983700000000, 0.0009686600000000, 0.0072134000000000 ] - [ -0.0098712400000000, 0.0036029800000000, -0.0265512000000000 ] - [ -0.0015574500000000, -0.0022342200000000, -0.0019804200000000 ] - [ -0.0012543100000000, -0.0127540400000000, -0.0055884100000000 ] - [ -0.0010004900000000, -0.0120788000000000, -0.0054663300000000 ] - [ 0.0001850600000000, 0.0101927900000000, 0.0049007800000000 ] - [ 0.0002010400000000, 0.0089258000000000, 0.0054142700000000 ] - [ -0.0007607000000000, 0.0012956300000000, -0.0023725400000000 ] - [ 0.0005461100000000, 0.0005944800000000, -0.0021747200000000 ] - [ 0.0005033000000000, 0.0009553300000000, 0.0022095700000000 ] - [ 0.0005740200000000, 0.0011093400000000, 0.0022421500000000 ] - [ -0.0001139000000000, 0.0088847300000000, -0.0054460300000000 ] - [ -0.0000353600000000, 0.0086112000000000, -0.0055050300000000 ] - [ 0.0012878500000000, -0.0131693700000000, 0.0052224700000000 ] - [ 0.0014945800000000, -0.0129108900000000, 0.0052838500000000 ] - [ 0.0016508300000000, -0.0024162400000000, 0.0018692200000000 ] - [ 0.0016320000000000, -0.0024238900000000, 0.0018708100000000 ] - [ -0.0017794300000000, 0.0012593500000000, -0.0069247600000000 ] - [ -0.0013447600000000, 0.0009870000000000, -0.0070316100000000 ] - [ 0.0029371200000000, -0.0001306200000000, 0.0091135500000000 ] - [ 0.0005370000000000, -0.0008233000000000, 0.0028522600000000 ] - [ 0.0006048900000000, 0.0009938000000000, -0.0005488700000000 ] - [ 0.0005312400000000, 0.0010253700000000, -0.0005663200000000 ] - [ -0.0006067900000000, -0.0010790700000000, 0.0006483900000000 ] - [ -0.0005723600000000, -0.0010625900000000, 0.0006255100000000 ] - [ -0.0004892600000000, 0.0008905200000000, -0.0028466200000000 ] - [ -0.0004967800000000, 0.0007827000000000, -0.0025251100000000 ] - [ 0.0012506800000000, -0.0008343800000000, 0.0079183500000000 ] - [ 0.0014461100000000, -0.0010350600000000, 0.0073032800000000 ] - [ -0.0016495600000000, 0.0023546800000000, -0.0018536000000000 ] - [ -0.0015514000000000, 0.0023316800000000, -0.0018468200000000 ] - [ -0.0012260100000000, 0.0128747500000000, -0.0049017000000000 ] - [ -0.0014356800000000, 0.0128723900000000, -0.0051860200000000 ] - [ -0.0001404000000000, -0.0087145200000000, 0.0060118800000000 ] - [ 0.0001800200000000, -0.0089146300000000, 0.0054944800000000 ] - [ -0.0005381700000000, -0.0012368800000000, -0.0021441200000000 ] - [ -0.0005688600000000, -0.0011499500000000, -0.0021944600000000 ] - [ 0.0016354800000000, 0.0000088600000000, 0.0051610500000000 ] - [ 0.0006002600000000, -0.0009736800000000, 0.0023021400000000 ] - [ -0.0001102400000000, -0.0089386800000000, -0.0054441800000000 ] - [ -0.0001599100000000, -0.0089014800000000, -0.0054172800000000 ] - [ 0.0014635900000000, 0.0127779300000000, 0.0052887900000000 ] - [ 0.0014439300000000, 0.0128201200000000, 0.0052844000000000 ] - [ 0.0016697300000000, 0.0024112200000000, 0.0018713000000000 ] - [ 0.0013523500000000, 0.0026831200000000, 0.0022705900000000 ] - [ -0.0009566800000000, -0.0016012800000000, -0.0071677500000000 ] - [ -0.0014124700000000, -0.0010167000000000, -0.0072625300000000 ] - [ 0.0002732700000000, 0.0006294600000000, 0.0029416400000000 ] - [ 0.0005693700000000, 0.0008395200000000, 0.0028630000000000 ] - [ 0.0010772900000000, -0.0009355500000000, -0.0007032100000000 ] - [ -0.0017441700000000, -0.0017224700000000, -0.0005692500000000 ]- atom: 31 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0004460800000000, -0.0027817700000000, 0.0003542300000000 ] - [ 0.0004572100000000, -0.0028497300000000, 0.0001998100000000 ] - [ -0.0004956800000000, -0.0009278200000000, -0.0038050200000000 ] - [ -0.0006821900000000, -0.0007677400000000, -0.0037650300000000 ] - [ 0.0021608200000000, 0.0042970100000000, -0.0023568800000000 ] - [ 0.0008706300000000, -0.0007862700000000, 0.0037121200000000 ] - [ -0.0007443100000000, -0.0022929700000000, -0.0003864100000000 ] - [ -0.0003187900000000, -0.0025916200000000, -0.0003070000000000 ] - [ 0.0003904200000000, 0.0026183200000000, 0.0005393300000000 ] - [ 0.0005176700000000, 0.0025962300000000, 0.0005552200000000 ] - [ -0.0003353500000000, 0.0009128900000000, -0.0032929800000000 ] - [ -0.0002521800000000, 0.0006834700000000, -0.0027968800000000 ] - [ 0.0005336700000000, 0.0005233400000000, 0.0037273200000000 ] - [ 0.0006411300000000, 0.0006592000000000, 0.0036705100000000 ] - [ -0.0015020700000000, 0.0066669700000000, -0.0032499800000000 ] - [ -0.0006031400000000, 0.0026248600000000, -0.0005800100000000 ] - [ 0.0057895200000000, 0.0068500900000000, 0.0071545000000000 ] - [ -0.0007517300000000, 0.0057429400000000, 0.0020474300000000 ] - [ -0.0056361100000000, 0.0060660800000000, -0.0078973900000000 ] - [ -0.0054937200000000, 0.0063286400000000, -0.0078454700000000 ] - [ 0.0058822200000000, -0.0065912200000000, 0.0080154800000000 ] - [ 0.0054694700000000, -0.0064614900000000, 0.0079877800000000 ] - [ -0.0057193700000000, -0.0057499800000000, -0.0076759700000000 ] - [ -0.0055219600000000, -0.0063874300000000, -0.0077959500000000 ] - [ -0.0008020900000000, 0.0003401300000000, 0.0007766100000000 ] - [ -0.0006483600000000, 0.0010507300000000, 0.0006994400000000 ] - [ -0.0005367300000000, -0.0008129200000000, -0.0028243500000000 ] - [ -0.0005065200000000, -0.0007831100000000, -0.0027848900000000 ] - [ 0.0014015600000000, 0.0011049000000000, 0.0073464500000000 ] - [ 0.0013791000000000, 0.0010390000000000, 0.0072762900000000 ] - [ 0.0066190300000000, -0.0082573800000000, 0.0226780000000000 ] - [ -0.0017021400000000, -0.0024701800000000, -0.0018000600000000 ] - [ -0.0016104000000000, -0.0129112800000000, -0.0049776800000000 ] - [ -0.0018705800000000, -0.0135842600000000, -0.0050976500000000 ] - [ 0.0000428600000000, 0.0076159300000000, 0.0059841900000000 ] - [ 0.0000295600000000, 0.0089031800000000, 0.0054784800000000 ] - [ -0.0003378300000000, 0.0008755300000000, -0.0020789200000000 ] - [ -0.0016521500000000, 0.0015816500000000, -0.0022802000000000 ] - [ 0.0005990000000000, 0.0012144500000000, 0.0022418400000000 ] - [ 0.0005272800000000, 0.0010638900000000, 0.0022088300000000 ] - [ -0.0001174100000000, 0.0089406200000000, -0.0054445300000000 ] - [ -0.0001970100000000, 0.0092135700000000, -0.0053869000000000 ] - [ 0.0015815800000000, -0.0124967100000000, 0.0053413800000000 ] - [ 0.0013729600000000, -0.0127514900000000, 0.0052821900000000 ] - [ 0.0016065200000000, -0.0022865700000000, 0.0019131200000000 ] - [ 0.0016246900000000, -0.0022787700000000, 0.0019105800000000 ] - [ -0.0010017700000000, 0.0007495100000000, -0.0075605300000000 ] - [ -0.0014409000000000, 0.0010253400000000, -0.0074645900000000 ] - [ -0.0018627400000000, -0.0015852900000000, -0.0032535300000000 ] - [ 0.0004814400000000, -0.0009065100000000, 0.0028764400000000 ] - [ 0.0005722300000000, 0.0010779200000000, -0.0006420600000000 ] - [ 0.0006460200000000, 0.0010460300000000, -0.0006257800000000 ] - [ -0.0005712800000000, -0.0009932200000000, 0.0005449600000000 ] - [ -0.0006062700000000, -0.0010103300000000, 0.0005701500000000 ] - [ -0.0005324600000000, 0.0008400700000000, -0.0028818700000000 ] - [ -0.0005251500000000, 0.0009481400000000, -0.0032022700000000 ] - [ 0.0015275100000000, -0.0011767100000000, 0.0065728700000000 ] - [ 0.0013333300000000, -0.0009737300000000, 0.0071862600000000 ] - [ -0.0016044600000000, 0.0023491400000000, -0.0019257100000000 ] - [ -0.0017029700000000, 0.0023704300000000, -0.0019323600000000 ] - [ -0.0016459200000000, 0.0127906300000000, -0.0056636800000000 ] - [ -0.0014345200000000, 0.0127926500000000, -0.0053808200000000 ] - [ 0.0003744700000000, -0.0091076900000000, 0.0048808300000000 ] - [ 0.0000538900000000, -0.0089065500000000, 0.0053947600000000 ] - [ -0.0005653000000000, -0.0009383800000000, -0.0023066300000000 ] - [ -0.0005331300000000, -0.0010275000000000, -0.0022549700000000 ] - [ -0.0005662600000000, -0.0021948800000000, -0.0007844600000000 ] - [ 0.0005005300000000, -0.0011983800000000, 0.0021488500000000 ] - [ -0.0001214000000000, -0.0088908300000000, -0.0054458100000000 ] - [ -0.0000717400000000, -0.0089254700000000, -0.0054723200000000 ] - [ 0.0014053800000000, 0.0128833900000000, 0.0052794000000000 ] - [ 0.0014250100000000, 0.0128416400000000, 0.0052823700000000 ] - [ 0.0015907100000000, 0.0022923500000000, 0.0019122700000000 ] - [ 0.0019129400000000, 0.0020109600000000, 0.0015051700000000 ] - [ -0.0018277500000000, -0.0004011300000000, -0.0073229100000000 ] - [ -0.0013697200000000, -0.0009903300000000, -0.0072283800000000 ] - [ 0.0007525000000000, 0.0011027300000000, 0.0027834700000000 ] - [ 0.0004541200000000, 0.0008922700000000, 0.0028609200000000 ] - [ 0.0001021900000000, -0.0011362200000000, -0.0004949300000000 ] - [ 0.0029463200000000, -0.0003429600000000, -0.0006261200000000 ]- atom: 33 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0005763900000000, -0.0029940000000000, 0.0003465000000000 ] - [ 0.0002981600000000, -0.0027545300000000, 0.0004739300000000 ] - [ 0.0020378600000000, -0.0032133700000000, -0.0034900400000000 ] - [ -0.0011476400000000, -0.0013219600000000, -0.0036314400000000 ] - [ 0.0011003700000000, -0.0005475700000000, 0.0036027100000000 ] - [ 0.0002103200000000, -0.0010193300000000, 0.0037966400000000 ] - [ 0.0024169400000000, -0.0024986800000000, 0.0029219100000000 ] - [ -0.0011033500000000, -0.0026291200000000, 0.0000617200000000 ] - [ 0.0006061200000000, 0.0027261000000000, 0.0004876700000000 ] - [ 0.0002987500000000, 0.0026753500000000, 0.0004169100000000 ] - [ -0.0002473000000000, 0.0006857000000000, -0.0038732200000000 ] - [ -0.0009110800000000, 0.0009650100000000, -0.0036917400000000 ] - [ 0.0007705200000000, 0.0005036600000000, 0.0036536200000000 ] - [ 0.0004063600000000, 0.0007588600000000, 0.0036594600000000 ] - [ 0.0023061500000000, 0.0020103500000000, -0.0034918500000000 ] - [ -0.0010644800000000, 0.0028778900000000, -0.0009372300000000 ] - [ 0.0164034300000000, 0.0162594800000000, 0.0064953100000000 ] - [ 0.0043149700000000, 0.0074328100000000, 0.0076457600000000 ] - [ -0.0055480200000000, 0.0058917100000000, -0.0077900700000000 ] - [ -0.0058072600000000, 0.0065049800000000, -0.0078537500000000 ] - [ 0.0060459500000000, -0.0064081300000000, 0.0081807600000000 ] - [ 0.0050425100000000, -0.0066572600000000, 0.0078413500000000 ] - [ -0.0054817800000000, -0.0063597100000000, -0.0079224300000000 ] - [ -0.0058169200000000, -0.0065676100000000, -0.0079279300000000 ] - [ -0.0007105400000000, 0.0010154500000000, 0.0006561200000000 ] - [ -0.0004819100000000, 0.0010869300000000, 0.0006101500000000 ] - [ -0.0003674200000000, -0.0010120100000000, -0.0027727100000000 ] - [ -0.0005021200000000, -0.0007588000000000, -0.0028415300000000 ] - [ 0.0012200800000000, 0.0010174900000000, 0.0072471900000000 ] - [ 0.0015165200000000, 0.0010896600000000, 0.0072732200000000 ] - [ -0.0010196800000000, -0.0030363200000000, -0.0017168000000000 ] - [ -0.0005757000000000, -0.0023566600000000, -0.0014527500000000 ] - [ -0.0352989500000000, -0.0236271300000000, -0.0052071200000000 ] - [ -0.0003405500000000, -0.0127978400000000, -0.0053126700000000 ] - [ 0.0080636800000000, 0.0094137100000000, 0.0057221300000000 ] - [ 0.0061016200000000, 0.0082009400000000, 0.0048430000000000 ] - [ -0.0012319100000000, 0.0022776800000000, -0.0021983900000000 ] - [ -0.0003168100000000, 0.0008435200000000, -0.0022057200000000 ] - [ 0.0011702500000000, 0.0038438400000000, 0.0028062900000000 ] - [ 0.0007494900000000, 0.0010328300000000, 0.0022765100000000 ] - [ -0.0000986300000000, 0.0089272200000000, -0.0054642200000000 ] - [ -0.0000454500000000, 0.0090041400000000, -0.0054348900000000 ] - [ 0.0012743700000000, -0.0126749700000000, 0.0052581400000000 ] - [ 0.0015340600000000, -0.0128513000000000, 0.0052877300000000 ] - [ 0.0016843900000000, -0.0024623800000000, 0.0017620700000000 ] - [ 0.0016972900000000, -0.0022817400000000, 0.0019671700000000 ] - [ -0.0026660500000000, 0.0009628300000000, -0.0074088100000000 ] - [ -0.0011503900000000, 0.0010008200000000, -0.0071796400000000 ] - [ 0.0005418600000000, -0.0010820200000000, 0.0028532200000000 ] - [ 0.0009863900000000, -0.0007271800000000, 0.0020844600000000 ] - [ 0.0011207100000000, -0.0000108800000000, -0.0030955500000000 ] - [ 0.0007875300000000, 0.0010401100000000, -0.0005552800000000 ] - [ -0.0006571300000000, -0.0009412900000000, 0.0006606900000000 ] - [ -0.0004985700000000, -0.0010436000000000, 0.0005625300000000 ] - [ -0.0005027200000000, 0.0009321600000000, -0.0028522600000000 ] - [ -0.0005429500000000, 0.0008027600000000, -0.0027962100000000 ] - [ 0.0012993100000000, -0.0010080800000000, 0.0072312500000000 ] - [ 0.0014944000000000, -0.0010244800000000, 0.0072757700000000 ] - [ -0.0015334800000000, 0.0026657200000000, -0.0016939500000000 ] - [ -0.0015813300000000, 0.0022956900000000, -0.0019036700000000 ] - [ -0.0018520800000000, 0.0128312800000000, -0.0052808100000000 ] - [ -0.0012066200000000, 0.0127959200000000, -0.0053062400000000 ] - [ 0.0007052900000000, -0.0088464500000000, 0.0052554900000000 ] - [ 0.0000728300000000, -0.0089721600000000, 0.0054216600000000 ] - [ -0.0006965600000000, -0.0011049300000000, -0.0023373900000000 ] - [ -0.0004412800000000, -0.0009651500000000, -0.0022268500000000 ] - [ 0.0004095900000000, -0.0013443100000000, 0.0021224600000000 ] - [ 0.0007001700000000, -0.0010848900000000, 0.0023076900000000 ] - [ -0.0001169300000000, -0.0088223400000000, -0.0054174400000000 ] - [ -0.0001128000000000, -0.0088561100000000, -0.0054375000000000 ] - [ 0.0013597600000000, 0.0128698300000000, 0.0052972900000000 ] - [ 0.0015153400000000, 0.0128930000000000, 0.0052965900000000 ] - [ 0.0017184700000000, 0.0024758900000000, 0.0019370100000000 ] - [ 0.0016334700000000, 0.0023194700000000, 0.0019172800000000 ] - [ -0.0021318700000000, -0.0008175600000000, -0.0076543100000000 ] - [ -0.0012281700000000, -0.0010392400000000, -0.0072479800000000 ] - [ 0.0006377500000000, 0.0010257900000000, 0.0027614800000000 ] - [ 0.0005052900000000, 0.0008038000000000, 0.0029344000000000 ] - [ 0.0008640200000000, 0.0008104200000000, 0.0030735400000000 ] - [ 0.0008377000000000, -0.0010497100000000, -0.0006763700000000 ]- atom: 33 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ 0.0003369200000000, -0.0024576800000000, 0.0005581700000000 ] - [ 0.0006185900000000, -0.0027000900000000, 0.0004297600000000 ] - [ -0.0032710200000000, 0.0017687800000000, -0.0038358300000000 ] - [ -0.0000505300000000, -0.0002057500000000, -0.0036875700000000 ] - [ 0.0001005300000000, -0.0009732600000000, 0.0037160800000000 ] - [ 0.0009916000000000, -0.0005000400000000, 0.0035234800000000 ] - [ -0.0032963300000000, -0.0029554200000000, -0.0037305300000000 ] - [ 0.0001867700000000, -0.0028342800000000, -0.0009726700000000 ] - [ 0.0003080600000000, 0.0027343700000000, 0.0004132400000000 ] - [ 0.0006155500000000, 0.0027849400000000, 0.0004829600000000 ] - [ -0.0009563800000000, 0.0008338400000000, -0.0034430400000000 ] - [ -0.0002896100000000, 0.0005562800000000, -0.0036276700000000 ] - [ 0.0004346400000000, 0.0010216700000000, 0.0036667700000000 ] - [ 0.0007950300000000, 0.0007626100000000, 0.0036614100000000 ] - [ -0.0031817100000000, 0.0034200800000000, 0.0024927000000000 ] - [ 0.0001497300000000, 0.0025764400000000, 0.0000432900000000 ] - [ -0.0054837600000000, -0.0037106600000000, 0.0091877900000000 ] - [ 0.0068448700000000, 0.0054671300000000, 0.0080024200000000 ] - [ -0.0056044200000000, 0.0070006700000000, -0.0078612500000000 ] - [ -0.0053501300000000, 0.0063727300000000, -0.0077972200000000 ] - [ 0.0051129300000000, -0.0064838700000000, 0.0074561500000000 ] - [ 0.0061247800000000, -0.0062196300000000, 0.0078049300000000 ] - [ -0.0056781700000000, -0.0065166800000000, -0.0077350100000000 ] - [ -0.0053491400000000, -0.0063219100000000, -0.0077230700000000 ] - [ -0.0004662400000000, 0.0010487300000000, 0.0005324400000000 ] - [ -0.0006937900000000, 0.0009771300000000, 0.0005728300000000 ] - [ -0.0006624100000000, -0.0007017500000000, -0.0029074300000000 ] - [ -0.0005316100000000, -0.0009506400000000, -0.0028360400000000 ] - [ 0.0015718600000000, 0.0010082800000000, 0.0072679400000000 ] - [ 0.0012739700000000, 0.0009373800000000, 0.0072396500000000 ] - [ -0.0022162700000000, -0.0016653000000000, -0.0020699200000000 ] - [ -0.0026699100000000, -0.0023330800000000, -0.0023317100000000 ] - [ 0.0325419300000000, -0.0018098700000000, -0.0054084300000000 ] - [ -0.0025406900000000, -0.0128881000000000, -0.0052559500000000 ] - [ -0.0076300400000000, 0.0083876900000000, 0.0051803000000000 ] - [ -0.0060072600000000, 0.0095957500000000, 0.0060625000000000 ] - [ 0.0001378400000000, -0.0001083500000000, -0.0022701600000000 ] - [ -0.0007889300000000, 0.0013365700000000, -0.0022623000000000 ] - [ -0.0000705600000000, -0.0016495800000000, 0.0016679600000000 ] - [ 0.0003557900000000, 0.0011532300000000, 0.0021901600000000 ] - [ -0.0001395500000000, 0.0088527800000000, -0.0054273900000000 ] - [ -0.0001961800000000, 0.0087760600000000, -0.0054585000000000 ] - [ 0.0016094100000000, -0.0130124200000000, 0.0053095700000000 ] - [ 0.0013459900000000, -0.0128337200000000, 0.0052808300000000 ] - [ 0.0015591600000000, -0.0022301000000000, 0.0020257600000000 ] - [ 0.0015418000000000, -0.0024098600000000, 0.0018177600000000 ] - [ -0.0001158200000000, 0.0010808400000000, -0.0071164700000000 ] - [ -0.0016390900000000, 0.0010265600000000, -0.0073314500000000 ] - [ 0.0004841500000000, -0.0006281300000000, 0.0028264400000000 ] - [ 0.0000395500000000, -0.0009827300000000, 0.0036013300000000 ] - [ 0.0000534500000000, 0.0020863300000000, 0.0019294000000000 ] - [ 0.0003838100000000, 0.0010242200000000, -0.0006250400000000 ] - [ -0.0005182400000000, -0.0011235600000000, 0.0005241800000000 ] - [ -0.0006753400000000, -0.0010225600000000, 0.0006262600000000 ] - [ -0.0005298900000000, 0.0007779200000000, -0.0028267700000000 ] - [ -0.0004909400000000, 0.0009089700000000, -0.0028840800000000 ] - [ 0.0014928500000000, -0.0010186600000000, 0.0072836700000000 ] - [ 0.0012980200000000, -0.0010027700000000, 0.0072397400000000 ] - [ -0.0017075200000000, 0.0020286900000000, -0.0020903700000000 ] - [ -0.0016560400000000, 0.0023972500000000, -0.0018779700000000 ] - [ -0.0010329800000000, 0.0128576500000000, -0.0052866700000000 ] - [ -0.0016768100000000, 0.0128909300000000, -0.0052626300000000 ] - [ -0.0004661200000000, -0.0089331400000000, 0.0056362100000000 ] - [ 0.0001704500000000, -0.0088039400000000, 0.0054691200000000 ] - [ -0.0004082800000000, -0.0010858300000000, -0.0021276200000000 ] - [ -0.0006632500000000, -0.0012263100000000, -0.0022378000000000 ] - [ 0.0006941600000000, -0.0008423300000000, 0.0023444300000000 ] - [ 0.0004023400000000, -0.0010998900000000, 0.0021589100000000 ] - [ -0.0001222500000000, -0.0089635600000000, -0.0054742100000000 ] - [ -0.0001287000000000, -0.0089274900000000, -0.0054533900000000 ] - [ 0.0015210700000000, 0.0128125900000000, 0.0052719100000000 ] - [ 0.0013672200000000, 0.0127913600000000, 0.0052727600000000 ] - [ 0.0015265100000000, 0.0022174100000000, 0.0018503800000000 ] - [ 0.0016084900000000, 0.0023729500000000, 0.0018704100000000 ] - [ -0.0006617700000000, -0.0012197000000000, -0.0068420900000000 ] - [ -0.0015668800000000, -0.0009846400000000, -0.0072700200000000 ] - [ 0.0003936900000000, 0.0006853000000000, 0.0029156400000000 ] - [ 0.0005313100000000, 0.0009091500000000, 0.0027413300000000 ] - [ 0.0003233300000000, -0.0028887000000000, -0.0042900000000000 ] - [ 0.0003364000000000, -0.0010152900000000, -0.0005106800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005061100000000, -0.0034206300000000, 0.0003842500000000 ] - [ 0.0004126100000000, -0.0029782800000000, 0.0004800200000000 ] - [ -0.0020990700000000, 0.0029236500000000, -0.0038996300000000 ] - [ -0.0007915500000000, -0.0007036300000000, -0.0035710700000000 ] - [ 0.0010198500000000, -0.0013853400000000, 0.0036690500000000 ] - [ 0.0003157400000000, -0.0012423500000000, 0.0037702400000000 ] - [ -0.0003222800000000, -0.0015374600000000, -0.0005479700000000 ] - [ -0.0005530800000000, -0.0022109400000000, -0.0004820100000000 ] - [ 0.0004748700000000, 0.0021720200000000, 0.0003653200000000 ] - [ 0.0004310600000000, 0.0024397300000000, 0.0003459900000000 ] - [ -0.0006710600000000, 0.0006559000000000, -0.0034376600000000 ] - [ -0.0006060500000000, 0.0008262500000000, -0.0035859000000000 ] - [ 0.0002844000000000, 0.0003963900000000, 0.0037152000000000 ] - [ 0.0007065400000000, 0.0006314000000000, 0.0037067100000000 ] - [ -0.0012609500000000, 0.0043212100000000, 0.0014094800000000 ] - [ -0.0006903600000000, 0.0033330500000000, -0.0005476800000000 ] - [ 0.0146272600000000, 0.0188890800000000, 0.0058754500000000 ] - [ 0.0059118500000000, 0.0073620400000000, 0.0078336800000000 ] - [ -0.0058568900000000, 0.0051923700000000, -0.0077955600000000 ] - [ -0.0052469800000000, 0.0060869200000000, -0.0079148600000000 ] - [ 0.0061530600000000, -0.0056730900000000, 0.0077460000000000 ] - [ 0.0054197300000000, -0.0061574600000000, 0.0078203500000000 ] - [ -0.0054603900000000, -0.0068885800000000, -0.0077289400000000 ] - [ -0.0057899300000000, -0.0068441400000000, -0.0078087800000000 ] - [ -0.0006424200000000, 0.0011673500000000, 0.0006662500000000 ] - [ -0.0005490100000000, 0.0011587100000000, 0.0006156800000000 ] - [ -0.0008971600000000, -0.0003270700000000, -0.0030325300000000 ] - [ -0.0003680800000000, -0.0008007000000000, -0.0029935700000000 ] - [ 0.0014344800000000, 0.0013396500000000, 0.0071048000000000 ] - [ 0.0013351700000000, 0.0010441700000000, 0.0072238300000000 ] - [ -0.0027239000000000, -0.0019088800000000, -0.0018189600000000 ] - [ -0.0000927900000000, -0.0022293900000000, -0.0011055700000000 ] - [ -0.0120731500000000, -0.0425938000000000, -0.0067685900000000 ] - [ -0.0013784300000000, -0.0131278500000000, -0.0053139600000000 ] - [ 0.0014233000000000, 0.0079043300000000, 0.0056415400000000 ] - [ -0.0005155700000000, 0.0074686000000000, 0.0055593900000000 ] - [ -0.0009151400000000, 0.0022445100000000, -0.0021656500000000 ] - [ -0.0005505400000000, 0.0011110800000000, -0.0022322400000000 ] - [ 0.0029248800000000, 0.0063341400000000, 0.0036992000000000 ] - [ 0.0005132700000000, 0.0009983500000000, 0.0022177600000000 ] - [ -0.0000812000000000, 0.0092128100000000, -0.0054591200000000 ] - [ 0.0000325500000000, 0.0093004100000000, -0.0054249700000000 ] - [ 0.0012542300000000, -0.0124605200000000, 0.0053047400000000 ] - [ 0.0014319700000000, -0.0126564500000000, 0.0052709000000000 ] - [ 0.0013846600000000, -0.0019051400000000, 0.0022122500000000 ] - [ 0.0018455200000000, -0.0022494800000000, 0.0019612600000000 ] - [ -0.0011881600000000, 0.0041093200000000, -0.0115348500000000 ] - [ -0.0013064100000000, 0.0009341100000000, -0.0072105800000000 ] - [ 0.0004176300000000, -0.0010138200000000, 0.0029175600000000 ] - [ 0.0010720500000000, -0.0009023700000000, 0.0020242400000000 ] - [ -0.0004122900000000, 0.0014641100000000, 0.0018130000000000 ] - [ 0.0006736100000000, 0.0009761700000000, -0.0005655900000000 ] - [ -0.0006435100000000, -0.0008850500000000, 0.0007522000000000 ] - [ -0.0006599700000000, -0.0009739200000000, 0.0006440400000000 ] - [ -0.0004645500000000, 0.0010619000000000, -0.0029184500000000 ] - [ -0.0005646900000000, 0.0009566600000000, -0.0028941100000000 ] - [ 0.0013094700000000, -0.0006334100000000, 0.0071060300000000 ] - [ 0.0014372100000000, -0.0009229900000000, 0.0072283600000000 ] - [ -0.0015161900000000, 0.0022320300000000, -0.0019221000000000 ] - [ -0.0018111000000000, 0.0023033500000000, -0.0019238500000000 ] - [ -0.0014053700000000, 0.0124030900000000, -0.0052015200000000 ] - [ -0.0013735200000000, 0.0126888600000000, -0.0052556300000000 ] - [ 0.0000677800000000, -0.0091177800000000, 0.0056675000000000 ] - [ 0.0000725400000000, -0.0094346400000000, 0.0055137300000000 ] - [ -0.0006170100000000, -0.0008212000000000, -0.0023048400000000 ] - [ -0.0005313800000000, -0.0010626500000000, -0.0022038200000000 ] - [ 0.0003774700000000, -0.0009887500000000, 0.0021996700000000 ] - [ 0.0006017200000000, -0.0010291100000000, 0.0022874500000000 ] - [ -0.0001358100000000, -0.0087025500000000, -0.0054669500000000 ] - [ -0.0001145400000000, -0.0087389800000000, -0.0054426300000000 ] - [ 0.0014534900000000, 0.0130520400000000, 0.0052519800000000 ] - [ 0.0014732400000000, 0.0129540600000000, 0.0052919800000000 ] - [ 0.0017647800000000, 0.0026196800000000, 0.0018271400000000 ] - [ 0.0016083100000000, 0.0024232600000000, 0.0018667200000000 ] - [ -0.0014443100000000, 0.0001917300000000, -0.0100893800000000 ] - [ -0.0013737900000000, -0.0010791400000000, -0.0072406200000000 ] - [ 0.0005551500000000, 0.0007830300000000, 0.0028734900000000 ] - [ 0.0002137900000000, 0.0006893300000000, 0.0027882600000000 ] - [ 0.0021496500000000, 0.0003647800000000, 0.0037319700000000 ] - [ 0.0006076100000000, -0.0011141000000000, -0.0005745000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004586700000000, -0.0019757700000000, 0.0005011300000000 ] - [ 0.0005526300000000, -0.0024193900000000, 0.0004039700000000 ] - [ 0.0007969400000000, -0.0042515000000000, -0.0033672000000000 ] - [ -0.0003731000000000, -0.0008314100000000, -0.0036790000000000 ] - [ 0.0001468200000000, -0.0001595000000000, 0.0035798600000000 ] - [ 0.0008553300000000, -0.0002977100000000, 0.0034787600000000 ] - [ -0.0006515300000000, -0.0038568200000000, -0.0003445100000000 ] - [ -0.0004114600000000, -0.0031878000000000, -0.0003988600000000 ] - [ 0.0004884900000000, 0.0032221500000000, 0.0005188200000000 ] - [ 0.0005343300000000, 0.0029552700000000, 0.0005383800000000 ] - [ -0.0004996600000000, 0.0008847200000000, -0.0038109500000000 ] - [ -0.0005592800000000, 0.0007132200000000, -0.0036625300000000 ] - [ 0.0008817800000000, 0.0011461300000000, 0.0035343900000000 ] - [ 0.0004629900000000, 0.0009111400000000, 0.0035433300000000 ] - [ 0.0002926900000000, 0.0010938000000000, -0.0023021400000000 ] - [ -0.0002727300000000, 0.0020585900000000, -0.0003378000000000 ] - [ -0.0038291100000000, -0.0063256500000000, 0.0097365500000000 ] - [ 0.0052766200000000, 0.0055080000000000, 0.0077296700000000 ] - [ -0.0053241900000000, 0.0076870900000000, -0.0077606800000000 ] - [ -0.0059255700000000, 0.0067967900000000, -0.0076481700000000 ] - [ 0.0050289700000000, -0.0072045300000000, 0.0078184600000000 ] - [ 0.0057655600000000, -0.0067195000000000, 0.0077403900000000 ] - [ -0.0057282000000000, -0.0059928500000000, -0.0078305800000000 ] - [ -0.0053951200000000, -0.0060381400000000, -0.0077557500000000 ] - [ -0.0005583900000000, 0.0009094500000000, 0.0005315000000000 ] - [ -0.0006530800000000, 0.0009169500000000, 0.0005815300000000 ] - [ -0.0001170300000000, -0.0014153000000000, -0.0027414400000000 ] - [ -0.0006403600000000, -0.0009476500000000, -0.0027803400000000 ] - [ 0.0013352000000000, 0.0006585300000000, 0.0073604200000000 ] - [ 0.0014318000000000, 0.0009525800000000, 0.0072418000000000 ] - [ -0.0005206500000000, -0.0028064300000000, -0.0019467800000000 ] - [ -0.0031761400000000, -0.0024772300000000, -0.0026642800000000 ] - [ 0.0097339500000000, 0.0170220800000000, -0.0038596500000000 ] - [ -0.0014859700000000, -0.0125136500000000, -0.0052413800000000 ] - [ -0.0012296100000000, 0.0099398000000000, 0.0052544000000000 ] - [ 0.0007578300000000, 0.0103875800000000, 0.0053351700000000 ] - [ -0.0001577800000000, -0.0000884100000000, -0.0022716000000000 ] - [ -0.0005277500000000, 0.0010464100000000, -0.0022058000000000 ] - [ -0.0017953200000000, -0.0040699400000000, 0.0007787000000000 ] - [ 0.0005619000000000, 0.0011579600000000, 0.0022200500000000 ] - [ -0.0001441400000000, 0.0086441100000000, -0.0054358800000000 ] - [ -0.0002565600000000, 0.0085586100000000, -0.0054703500000000 ] - [ 0.0016094400000000, -0.0131854100000000, 0.0052514000000000 ] - [ 0.0014303500000000, -0.0129900700000000, 0.0052850500000000 ] - [ 0.0018722300000000, -0.0027957000000000, 0.0015520400000000 ] - [ 0.0014132200000000, -0.0024546500000000, 0.0017999500000000 ] - [ -0.0015882400000000, -0.0021553800000000, -0.0028629600000000 ] - [ -0.0014623700000000, 0.0010644200000000, -0.0072543400000000 ] - [ 0.0005883100000000, -0.0007317700000000, 0.0028553300000000 ] - [ -0.0000638600000000, -0.0008458500000000, 0.0037565300000000 ] - [ 0.0016101500000000, 0.0006093500000000, -0.0030017100000000 ] - [ 0.0005265500000000, 0.0010996500000000, -0.0006343400000000 ] - [ -0.0005570200000000, -0.0011919100000000, 0.0004459400000000 ] - [ -0.0005415500000000, -0.0011031400000000, 0.0005541700000000 ] - [ -0.0005444500000000, 0.0006851500000000, -0.0028540500000000 ] - [ -0.0004452400000000, 0.0007909900000000, -0.0028783700000000 ] - [ 0.0014605700000000, -0.0013648600000000, 0.0073609500000000 ] - [ 0.0013307600000000, -0.0010752000000000, 0.0072378600000000 ] - [ -0.0017439800000000, 0.0024686000000000, -0.0018420600000000 ] - [ -0.0014479500000000, 0.0024001500000000, -0.0018386600000000 ] - [ -0.0014543300000000, 0.0132403800000000, -0.0053551700000000 ] - [ -0.0014896800000000, 0.0129554600000000, -0.0053009500000000 ] - [ 0.0001514900000000, -0.0087427600000000, 0.0052299700000000 ] - [ 0.0001520400000000, -0.0084242500000000, 0.0053808500000000 ] - [ -0.0004588900000000, -0.0013357200000000, -0.0021333300000000 ] - [ -0.0005454300000000, -0.0010944400000000, -0.0022334500000000 ] - [ 0.0006997900000000, -0.0011691900000000, 0.0022387800000000 ] - [ 0.0004733600000000, -0.0011288700000000, 0.0021495600000000 ] - [ -0.0000892500000000, -0.0091568000000000, -0.0054292300000000 ] - [ -0.0001107200000000, -0.0091197800000000, -0.0054523300000000 ] - [ 0.0014107600000000, 0.0125938300000000, 0.0053043900000000 ] - [ 0.0013888400000000, 0.0126903200000000, 0.0052642600000000 ] - [ 0.0014950200000000, 0.0020844100000000, 0.0019347500000000 ] - [ 0.0016485300000000, 0.0022794200000000, 0.0018946300000000 ] - [ -0.0013268100000000, -0.0021800400000000, -0.0044060800000000 ] - [ -0.0013954800000000, -0.0009183900000000, -0.0072243600000000 ] - [ 0.0004517100000000, 0.0009630500000000, 0.0029013200000000 ] - [ 0.0007947300000000, 0.0010581800000000, 0.0029827600000000 ] - [ -0.0009641300000000, -0.0024483500000000, -0.0049674800000000 ] - [ 0.0005917700000000, -0.0009626100000000, -0.0006232500000000 ]- atom: 33 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0005037600000000, -0.0026917400000000, 0.0005506700000000 ] - [ 0.0004829200000000, -0.0027155600000000, 0.0004726800000000 ] - [ -0.0005276600000000, -0.0008889300000000, -0.0029586800000000 ] - [ -0.0005509400000000, -0.0007553600000000, -0.0035544600000000 ] - [ 0.0003171000000000, -0.0005799900000000, 0.0039241300000000 ] - [ 0.0006422000000000, -0.0007124700000000, 0.0036214800000000 ] - [ 0.0032168700000000, -0.0024732900000000, 0.0067826400000000 ] - [ -0.0003897700000000, -0.0026623100000000, -0.0004401700000000 ] - [ 0.0005363900000000, 0.0027728700000000, 0.0004041700000000 ] - [ 0.0004651600000000, 0.0026880400000000, 0.0004171500000000 ] - [ -0.0002981900000000, 0.0006588400000000, -0.0046623600000000 ] - [ -0.0005827000000000, 0.0007368500000000, -0.0037117400000000 ] - [ 0.0008556300000000, 0.0010667600000000, 0.0034722200000000 ] - [ 0.0005730900000000, 0.0007461400000000, 0.0035875600000000 ] - [ -0.0036903200000000, 0.0043586900000000, 0.0054635000000000 ] - [ -0.0005876100000000, 0.0027419300000000, -0.0003013600000000 ] - [ 0.0044197600000000, 0.0045434600000000, 0.0101869100000000 ] - [ 0.0057298800000000, 0.0064283500000000, 0.0080151400000000 ] - [ -0.0055979900000000, 0.0063107500000000, -0.0077167400000000 ] - [ -0.0055579800000000, 0.0064089700000000, -0.0077588100000000 ] - [ 0.0051953200000000, -0.0064533300000000, 0.0063913500000000 ] - [ 0.0055440900000000, -0.0062630100000000, 0.0076084400000000 ] - [ -0.0056033700000000, -0.0065980400000000, -0.0079026100000000 ] - [ -0.0057008800000000, -0.0064681200000000, -0.0078714300000000 ] - [ -0.0005836900000000, 0.0010488900000000, 0.0005605700000000 ] - [ -0.0005836600000000, 0.0010349500000000, 0.0005689300000000 ] - [ -0.0005047100000000, -0.0008680600000000, -0.0029007900000000 ] - [ -0.0004914000000000, -0.0009013100000000, -0.0029479400000000 ] - [ 0.0013548000000000, 0.0009606600000000, 0.0071771200000000 ] - [ 0.0013754400000000, 0.0009990800000000, 0.0072190100000000 ] - [ -0.0018788300000000, -0.0020304500000000, -0.0021891700000000 ] - [ -0.0020775000000000, -0.0023789400000000, -0.0020745500000000 ] - [ -0.0009688000000000, -0.0140713400000000, -0.0361794100000000 ] - [ -0.0014751700000000, -0.0128634600000000, -0.0051670300000000 ] - [ 0.0000259700000000, 0.0090723200000000, 0.0045900600000000 ] - [ -0.0000161200000000, 0.0090947200000000, 0.0044187800000000 ] - [ -0.0004403600000000, 0.0008858200000000, -0.0022594400000000 ] - [ -0.0005811600000000, 0.0010994100000000, -0.0022441900000000 ] - [ 0.0010203400000000, 0.0023517100000000, 0.0022159700000000 ] - [ 0.0005225800000000, 0.0010941800000000, 0.0022081900000000 ] - [ -0.0001250600000000, 0.0089284500000000, -0.0054480800000000 ] - [ -0.0000622900000000, 0.0089358300000000, -0.0054527900000000 ] - [ 0.0014082100000000, -0.0128578200000000, 0.0052671700000000 ] - [ 0.0014329700000000, -0.0128219300000000, 0.0052790300000000 ] - [ 0.0016406300000000, -0.0024137400000000, 0.0018201700000000 ] - [ 0.0016560200000000, -0.0023547300000000, 0.0018785200000000 ] - [ -0.0017664300000000, -0.0029390100000000, -0.0040107400000000 ] - [ -0.0013950600000000, 0.0010024000000000, -0.0072468800000000 ] - [ 0.0006784200000000, -0.0010014200000000, 0.0027852000000000 ] - [ 0.0004586100000000, -0.0009549500000000, 0.0028671500000000 ] - [ -0.0015426800000000, 0.0031266600000000, 0.0039734000000000 ] - [ 0.0006033400000000, 0.0010127200000000, -0.0005943600000000 ] - [ -0.0006058100000000, -0.0010274000000000, 0.0006402900000000 ] - [ -0.0005916000000000, -0.0010315500000000, 0.0006043100000000 ] - [ -0.0005128400000000, 0.0008673700000000, -0.0028449900000000 ] - [ -0.0005042200000000, 0.0008629200000000, -0.0028394000000000 ] - [ 0.0014412700000000, -0.0011875800000000, 0.0074340400000000 ] - [ 0.0013957100000000, -0.0009936800000000, 0.0072599000000000 ] - [ -0.0014879900000000, 0.0027239000000000, -0.0014962200000000 ] - [ -0.0017301900000000, 0.0023693000000000, -0.0017818500000000 ] - [ -0.0014220800000000, 0.0127502500000000, -0.0047045800000000 ] - [ -0.0014554900000000, 0.0128058100000000, -0.0052816300000000 ] - [ -0.0001765100000000, -0.0091833500000000, 0.0065476400000000 ] - [ 0.0001108700000000, -0.0090451700000000, 0.0055605900000000 ] - [ -0.0003987900000000, -0.0012071100000000, -0.0019937600000000 ] - [ -0.0005236900000000, -0.0010958500000000, -0.0021951700000000 ] - [ 0.0005493500000000, -0.0007841000000000, 0.0023619500000000 ] - [ 0.0005608600000000, -0.0010853800000000, 0.0022244100000000 ] - [ -0.0001043700000000, -0.0088830200000000, -0.0054308500000000 ] - [ -0.0001443800000000, -0.0089463300000000, -0.0054333900000000 ] - [ 0.0014448100000000, 0.0128020000000000, 0.0053113500000000 ] - [ 0.0014414000000000, 0.0128415200000000, 0.0052787300000000 ] - [ 0.0017428100000000, 0.0025560000000000, 0.0018853100000000 ] - [ 0.0016212000000000, 0.0023639300000000, 0.0018796100000000 ] - [ -0.0012193900000000, -0.0033241500000000, -0.0038002600000000 ] - [ -0.0014086600000000, -0.0009970200000000, -0.0072193800000000 ] - [ 0.0003360900000000, 0.0007007600000000, 0.0029597500000000 ] - [ 0.0004612700000000, 0.0009145300000000, 0.0029760000000000 ] - [ 0.0035512600000000, 0.0028842500000000, 0.0045555200000000 ] - [ 0.0005499300000000, -0.0010409800000000, -0.0005915300000000 ]- atom: 33 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0004573900000000, -0.0027028400000000, 0.0003217600000000 ] - [ 0.0004731100000000, -0.0026802000000000, 0.0003997200000000 ] - [ -0.0006264300000000, -0.0006446400000000, -0.0042878600000000 ] - [ -0.0006203200000000, -0.0007748400000000, -0.0036947700000000 ] - [ 0.0008539000000000, -0.0009501100000000, 0.0033215900000000 ] - [ 0.0005267700000000, -0.0008194300000000, 0.0036265900000000 ] - [ -0.0039885300000000, -0.0028946100000000, -0.0073826800000000 ] - [ -0.0005716900000000, -0.0027316000000000, -0.0004254000000000 ] - [ 0.0004226200000000, 0.0026203500000000, 0.0004699700000000 ] - [ 0.0004930100000000, 0.0027050600000000, 0.0004566100000000 ] - [ -0.0008686500000000, 0.0008721600000000, -0.0025768100000000 ] - [ -0.0005881300000000, 0.0007973700000000, -0.0035330600000000 ] - [ 0.0003121600000000, 0.0004591500000000, 0.0037728700000000 ] - [ 0.0005948000000000, 0.0007839600000000, 0.0036558700000000 ] - [ 0.0029049800000000, 0.0009666100000000, -0.0065752600000000 ] - [ -0.0003763900000000, 0.0026511000000000, -0.0005792600000000 ] - [ 0.0067979300000000, 0.0083427300000000, 0.0053655500000000 ] - [ 0.0054412300000000, 0.0064258900000000, 0.0075545700000000 ] - [ -0.0055745400000000, 0.0065437000000000, -0.0078469000000000 ] - [ -0.0056109700000000, 0.0064514800000000, -0.0078030500000000 ] - [ 0.0059837300000000, -0.0064005300000000, 0.0091718100000000 ] - [ 0.0056253500000000, -0.0065986800000000, 0.0079533900000000 ] - [ -0.0055705400000000, -0.0062548700000000, -0.0076601100000000 ] - [ -0.0054745400000000, -0.0063912100000000, -0.0076952300000000 ] - [ -0.0006163900000000, 0.0010233300000000, 0.0006402200000000 ] - [ -0.0006153400000000, 0.0010371400000000, 0.0006306100000000 ] - [ -0.0005046400000000, -0.0008837100000000, -0.0028735100000000 ] - [ -0.0005183000000000, -0.0008474600000000, -0.0028276400000000 ] - [ 0.0014145500000000, 0.0010286100000000, 0.0072838000000000 ] - [ 0.0013948700000000, 0.0009915300000000, 0.0072419100000000 ] - [ -0.0013751100000000, -0.0026728100000000, -0.0015612900000000 ] - [ -0.0011653400000000, -0.0023216700000000, -0.0016739300000000 ] - [ -0.0022568900000000, -0.0115077800000000, 0.0256440400000000 ] - [ -0.0013894200000000, -0.0127821700000000, -0.0053912100000000 ] - [ 0.0001836300000000, 0.0087847600000000, 0.0063039900000000 ] - [ 0.0002726800000000, 0.0087614500000000, 0.0064713900000000 ] - [ -0.0006379900000000, 0.0012850900000000, -0.0021758600000000 ] - [ -0.0004948300000000, 0.0010596100000000, -0.0021932200000000 ] - [ 0.0000558200000000, -0.0001882700000000, 0.0022161100000000 ] - [ 0.0005541300000000, 0.0010661200000000, 0.0022275600000000 ] - [ -0.0001006300000000, 0.0089311300000000, -0.0054478200000000 ] - [ -0.0001633100000000, 0.0089243600000000, -0.0054431700000000 ] - [ 0.0014605200000000, -0.0127909000000000, 0.0052906800000000 ] - [ 0.0014362600000000, -0.0128280100000000, 0.0052791900000000 ] - [ 0.0016108100000000, -0.0022881300000000, 0.0019300900000000 ] - [ 0.0015954800000000, -0.0023459600000000, 0.0018730500000000 ] - [ -0.0010040300000000, 0.0048622100000000, -0.0104128100000000 ] - [ -0.0013727700000000, 0.0009882300000000, -0.0072140000000000 ] - [ 0.0003304600000000, -0.0007500000000000, 0.0029874500000000 ] - [ 0.0005551100000000, -0.0007941100000000, 0.0029004500000000 ] - [ 0.0026956300000000, -0.0010047400000000, -0.0050936800000000 ] - [ 0.0005976300000000, 0.0010597400000000, -0.0006082700000000 ] - [ -0.0005927000000000, -0.0010443500000000, 0.0005564300000000 ] - [ -0.0006068900000000, -0.0010411700000000, 0.0005940000000000 ] - [ -0.0004979300000000, 0.0008825300000000, -0.0029312800000000 ] - [ -0.0005067900000000, 0.0008861600000000, -0.0029366200000000 ] - [ 0.0013292300000000, -0.0008049900000000, 0.0070277000000000 ] - [ 0.0013751000000000, -0.0009976000000000, 0.0072006900000000 ] - [ -0.0017642800000000, 0.0019817000000000, -0.0022540400000000 ] - [ -0.0015244300000000, 0.0023319900000000, -0.0019712900000000 ] - [ -0.0014472800000000, 0.0128966700000000, -0.0058546000000000 ] - [ -0.0014108000000000, 0.0128419700000000, -0.0052793000000000 ] - [ 0.0004102800000000, -0.0086768100000000, 0.0043427300000000 ] - [ 0.0001133600000000, -0.0088169100000000, 0.0053326100000000 ] - [ -0.0006776000000000, -0.0009497800000000, -0.0024443400000000 ] - [ -0.0005503700000000, -0.0010619800000000, -0.0022412300000000 ] - [ 0.0005249100000000, -0.0013806600000000, 0.0020730300000000 ] - [ 0.0005149600000000, -0.0010759000000000, 0.0022115900000000 ] - [ -0.0001219300000000, -0.0089780600000000, -0.0054650200000000 ] - [ -0.0000808500000000, -0.0089139000000000, -0.0054617000000000 ] - [ 0.0014243800000000, 0.0128473400000000, 0.0052474500000000 ] - [ 0.0014276500000000, 0.0128075700000000, 0.0052802400000000 ] - [ 0.0015107700000000, 0.0021445100000000, 0.0018676400000000 ] - [ 0.0016313700000000, 0.0023367300000000, 0.0018733600000000 ] - [ -0.0015452200000000, 0.0013851900000000, -0.0107165500000000 ] - [ -0.0013603200000000, -0.0009921100000000, -0.0072402500000000 ] - [ 0.0006738400000000, 0.0010514200000000, 0.0028165100000000 ] - [ 0.0005486400000000, 0.0008356900000000, 0.0028025300000000 ] - [ -0.0024061400000000, -0.0050369000000000, -0.0058380100000000 ] - [ 0.0006501900000000, -0.0010319700000000, -0.0006063200000000 ]- atom: 35 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0003473400000000, -0.0026898300000000, 0.0004249800000000 ] - [ 0.0006535700000000, -0.0024717800000000, 0.0006574300000000 ] - [ -0.0011628200000000, -0.0003368000000000, -0.0037630200000000 ] - [ 0.0033881400000000, 0.0028687600000000, -0.0040621300000000 ] - [ 0.0007832900000000, -0.0009264400000000, 0.0037382300000000 ] - [ 0.0001527600000000, -0.0006839300000000, 0.0035510600000000 ] - [ 0.0016897200000000, -0.0027686600000000, -0.0025213600000000 ] - [ -0.0011430700000000, -0.0028208200000000, -0.0009390000000000 ] - [ 0.0003767600000000, 0.0027435500000000, 0.0004419100000000 ] - [ 0.0005936400000000, 0.0027235800000000, 0.0004067700000000 ] - [ -0.0008303000000000, 0.0005364800000000, -0.0036410100000000 ] - [ -0.0002968000000000, 0.0008854500000000, -0.0034962100000000 ] - [ 0.0006950700000000, 0.0009439100000000, 0.0036375100000000 ] - [ 0.0004187900000000, 0.0007895400000000, 0.0036996300000000 ] - [ 0.0004121100000000, 0.0027003400000000, -0.0005001400000000 ] - [ -0.0011571400000000, 0.0027018100000000, 0.0000247700000000 ] - [ 0.0045218800000000, 0.0054285800000000, 0.0079781900000000 ] - [ 0.0150467200000000, -0.0026628900000000, 0.0082399800000000 ] - [ -0.0050582600000000, 0.0071530900000000, -0.0077953600000000 ] - [ -0.0059880900000000, 0.0063443200000000, -0.0079019500000000 ] - [ 0.0050132500000000, -0.0061743300000000, 0.0079048500000000 ] - [ 0.0064510800000000, -0.0065962800000000, 0.0073744400000000 ] - [ -0.0053124700000000, -0.0065419700000000, -0.0077990300000000 ] - [ -0.0058337500000000, -0.0063616200000000, -0.0077555800000000 ] - [ -0.0006252300000000, 0.0011154100000000, 0.0006762100000000 ] - [ -0.0005082900000000, 0.0010306400000000, 0.0005247700000000 ] - [ -0.0003758900000000, -0.0009230800000000, -0.0029027700000000 ] - [ -0.0006874400000000, -0.0008574300000000, -0.0028787000000000 ] - [ 0.0014004500000000, 0.0008979000000000, 0.0073056000000000 ] - [ 0.0016634200000000, 0.0013518800000000, 0.0071000300000000 ] - [ -0.0022634300000000, -0.0003017700000000, -0.0018222800000000 ] - [ -0.0012349300000000, -0.0023340000000000, -0.0017897100000000 ] - [ 0.0063194300000000, -0.0115049700000000, -0.0052332200000000 ] - [ 0.0047006800000000, -0.0134636400000000, -0.0053272600000000 ] - [ -0.0314828100000000, 0.0148286000000000, 0.0067797300000000 ] - [ 0.0011514300000000, 0.0088801300000000, 0.0054007900000000 ] - [ -0.0005316500000000, 0.0012631100000000, -0.0021788500000000 ] - [ -0.0002341700000000, -0.0011405700000000, -0.0024461600000000 ] - [ 0.0018540800000000, -0.0013207000000000, 0.0017807600000000 ] - [ 0.0007082000000000, 0.0011797300000000, 0.0022673500000000 ] - [ -0.0000112400000000, 0.0089361200000000, -0.0054474200000000 ] - [ -0.0002738100000000, 0.0087975500000000, -0.0054430100000000 ] - [ 0.0014505800000000, -0.0128495900000000, 0.0052681500000000 ] - [ 0.0015062700000000, -0.0129629700000000, 0.0053318200000000 ] - [ 0.0018300900000000, -0.0024427700000000, 0.0018873300000000 ] - [ 0.0013907800000000, -0.0022209700000000, 0.0019580300000000 ] - [ -0.0013174300000000, 0.0012416100000000, -0.0072791500000000 ] - [ -0.0010298100000000, 0.0009122600000000, -0.0067561200000000 ] - [ -0.0004844000000000, -0.0006350400000000, 0.0031171800000000 ] - [ 0.0007562400000000, -0.0008555500000000, 0.0027754300000000 ] - [ 0.0008534500000000, 0.0009549000000000, -0.0006450400000000 ] - [ 0.0016116600000000, 0.0019632500000000, 0.0016780800000000 ] - [ -0.0006490100000000, -0.0010911900000000, 0.0005588000000000 ] - [ -0.0005618900000000, -0.0010496500000000, 0.0006547900000000 ] - [ -0.0004180300000000, 0.0008887100000000, -0.0028852300000000 ] - [ -0.0005860300000000, 0.0008871600000000, -0.0028990400000000 ] - [ 0.0013760200000000, -0.0009375300000000, 0.0072050800000000 ] - [ 0.0014023100000000, -0.0010509400000000, 0.0072842900000000 ] - [ -0.0019348800000000, 0.0021814800000000, -0.0021418300000000 ] - [ -0.0014098900000000, 0.0023458100000000, -0.0018136300000000 ] - [ -0.0008471200000000, 0.0128594700000000, -0.0055633500000000 ] - [ -0.0014814000000000, 0.0128579500000000, -0.0052826500000000 ] - [ -0.0002210000000000, -0.0088820200000000, 0.0054323700000000 ] - [ 0.0003211800000000, -0.0089031900000000, 0.0054292600000000 ] - [ -0.0004958700000000, -0.0011742600000000, -0.0021922900000000 ] - [ -0.0006302700000000, -0.0010428600000000, -0.0021959500000000 ] - [ 0.0004544800000000, -0.0008077000000000, 0.0022638600000000 ] - [ 0.0006540100000000, -0.0011762500000000, 0.0021841700000000 ] - [ -0.0000410300000000, -0.0089542400000000, -0.0054546500000000 ] - [ -0.0001967300000000, -0.0089470400000000, -0.0054659200000000 ] - [ 0.0014333000000000, 0.0127947900000000, 0.0052889600000000 ] - [ 0.0014383300000000, 0.0128158900000000, 0.0052484500000000 ] - [ 0.0017579600000000, 0.0024077000000000, 0.0018894500000000 ] - [ 0.0014624000000000, 0.0023049400000000, 0.0018345200000000 ] - [ -0.0013125800000000, -0.0011720500000000, -0.0071670200000000 ] - [ -0.0014093500000000, -0.0009584400000000, -0.0074332400000000 ] - [ -0.0004828900000000, 0.0009059200000000, 0.0031455900000000 ] - [ 0.0006726700000000, 0.0008848200000000, 0.0028715200000000 ] - [ 0.0007876200000000, -0.0009536800000000, -0.0005989000000000 ] - [ 0.0010200400000000, -0.0013576800000000, -0.0018039300000000 ]- atom: 35 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ 0.0006453900000000, -0.0026847900000000, 0.0004596400000000 ] - [ 0.0003349800000000, -0.0029061100000000, 0.0002260600000000 ] - [ 0.0000108100000000, -0.0012184300000000, -0.0034616800000000 ] - [ -0.0044771300000000, -0.0042962300000000, -0.0031800800000000 ] - [ 0.0003671300000000, -0.0006263300000000, 0.0034851900000000 ] - [ 0.0010036000000000, -0.0008673100000000, 0.0036742600000000 ] - [ -0.0027372300000000, -0.0026059400000000, 0.0017310700000000 ] - [ 0.0001580400000000, -0.0025569500000000, 0.0000520000000000 ] - [ 0.0006147900000000, 0.0026305400000000, 0.0004426500000000 ] - [ 0.0003970000000000, 0.0026514200000000, 0.0004782500000000 ] - [ -0.0003229600000000, 0.0010178800000000, -0.0035827800000000 ] - [ -0.0008553000000000, 0.0006656900000000, -0.0037277100000000 ] - [ 0.0004566700000000, 0.0006105600000000, 0.0035879500000000 ] - [ 0.0007363600000000, 0.0007629000000000, 0.0035248500000000 ] - [ -0.0014327800000000, 0.0026595600000000, -0.0004248200000000 ] - [ 0.0001666700000000, 0.0026721000000000, -0.0009053900000000 ] - [ 0.0066758200000000, 0.0074629700000000, 0.0075790800000000 ] - [ -0.0037604800000000, 0.0152878900000000, 0.0073359000000000 ] - [ -0.0061392800000000, 0.0057184600000000, -0.0077622000000000 ] - [ -0.0052003600000000, 0.0065359800000000, -0.0076587600000000 ] - [ 0.0061828800000000, -0.0067019300000000, 0.0076613000000000 ] - [ 0.0047459200000000, -0.0062826000000000, 0.0081904400000000 ] - [ -0.0058860200000000, -0.0063364200000000, -0.0077517800000000 ] - [ -0.0053614200000000, -0.0065151000000000, -0.0078072400000000 ] - [ -0.0005909600000000, 0.0009614700000000, 0.0005474600000000 ] - [ -0.0007085300000000, 0.0010453800000000, 0.0006997400000000 ] - [ -0.0006275400000000, -0.0008384600000000, -0.0028999000000000 ] - [ -0.0003137000000000, -0.0009065000000000, -0.0029251800000000 ] - [ 0.0013580900000000, 0.0010858700000000, 0.0071363100000000 ] - [ 0.0010952900000000, 0.0006327100000000, 0.0073418700000000 ] - [ -0.0009994800000000, -0.0044086300000000, -0.0019327100000000 ] - [ -0.0020326500000000, -0.0023742200000000, -0.0019606900000000 ] - [ -0.0093689000000000, -0.0141476100000000, -0.0053244000000000 ] - [ -0.0074053500000000, -0.0121788300000000, -0.0052293600000000 ] - [ 0.0316703100000000, 0.0032178300000000, 0.0040426000000000 ] - [ -0.0009388300000000, 0.0090150400000000, 0.0054976400000000 ] - [ -0.0005289500000000, 0.0008708600000000, -0.0022476700000000 ] - [ -0.0008243300000000, 0.0032687600000000, -0.0019816200000000 ] - [ -0.0008071200000000, 0.0034907800000000, 0.0026554900000000 ] - [ 0.0003509200000000, 0.0009548000000000, 0.0021582700000000 ] - [ -0.0002031700000000, 0.0089567700000000, -0.0054508200000000 ] - [ 0.0000604000000000, 0.0090962900000000, -0.0054551900000000 ] - [ 0.0014038500000000, -0.0127751300000000, 0.0052850500000000 ] - [ 0.0013478400000000, -0.0126633100000000, 0.0052219000000000 ] - [ 0.0014336100000000, -0.0022626100000000, 0.0018615200000000 ] - [ 0.0018757100000000, -0.0024865500000000, 0.0017905400000000 ] - [ -0.0014384100000000, 0.0007415900000000, -0.0071629300000000 ] - [ -0.0017295100000000, 0.0010731000000000, -0.0076887600000000 ] - [ 0.0014870200000000, -0.0011141600000000, 0.0026765600000000 ] - [ 0.0002449200000000, -0.0009080600000000, 0.0030286400000000 ] - [ 0.0003652300000000, 0.0011202000000000, -0.0005819300000000 ] - [ -0.0003893900000000, 0.0001246000000000, -0.0028860600000000 ] - [ -0.0005667700000000, -0.0009847800000000, 0.0006654600000000 ] - [ -0.0006552400000000, -0.0010263600000000, 0.0005688200000000 ] - [ -0.0005840200000000, 0.0008736300000000, -0.0029177300000000 ] - [ -0.0004157600000000, 0.0008774500000000, -0.0029056300000000 ] - [ 0.0013820500000000, -0.0010454900000000, 0.0072372200000000 ] - [ 0.0013542400000000, -0.0009324400000000, 0.0071579600000000 ] - [ -0.0013308500000000, 0.0025256500000000, -0.0016063900000000 ] - [ -0.0018585300000000, 0.0023619400000000, -0.0019372800000000 ] - [ -0.0020085600000000, 0.0127637600000000, -0.0049891600000000 ] - [ -0.0013745300000000, 0.0127676600000000, -0.0052727500000000 ] - [ 0.0004340800000000, -0.0090117800000000, 0.0054644300000000 ] - [ -0.0001085800000000, -0.0089918800000000, 0.0054675800000000 ] - [ -0.0005648800000000, -0.0009602300000000, -0.0022348700000000 ] - [ -0.0004321900000000, -0.0010914700000000, -0.0022313600000000 ] - [ 0.0006076400000000, -0.0013297700000000, 0.0021620700000000 ] - [ 0.0004068900000000, -0.0009599500000000, 0.0022419500000000 ] - [ -0.0001736100000000, -0.0089385800000000, -0.0054436800000000 ] - [ -0.0000165900000000, -0.0089468300000000, -0.0054319200000000 ] - [ 0.0014213400000000, 0.0128312200000000, 0.0052646100000000 ] - [ 0.0014148900000000, 0.0128091100000000, 0.0053049900000000 ] - [ 0.0015083400000000, 0.0022991700000000, 0.0018598300000000 ] - [ 0.0018033700000000, 0.0024019600000000, 0.0019143900000000 ] - [ -0.0014432400000000, -0.0008113700000000, -0.0072747200000000 ] - [ -0.0013502600000000, -0.0010257000000000, -0.0070072900000000 ] - [ 0.0014836300000000, 0.0008414400000000, 0.0026820700000000 ] - [ 0.0003287300000000, 0.0008782400000000, 0.0029311600000000 ] - [ 0.0004306900000000, -0.0011215300000000, -0.0006248000000000 ] - [ 0.0001982500000000, -0.0007229000000000, 0.0005724400000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004534300000000, -0.0030016000000000, 0.0004500700000000 ] - [ 0.0005253600000000, -0.0036142400000000, 0.0002016600000000 ] - [ -0.0001261300000000, -0.0004405000000000, -0.0034182700000000 ] - [ 0.0022501500000000, 0.0033314800000000, -0.0041130100000000 ] - [ -0.0000726400000000, -0.0015891800000000, 0.0040774400000000 ] - [ 0.0010748600000000, -0.0010489500000000, 0.0036909300000000 ] - [ -0.0000045100000000, -0.0013268000000000, -0.0013407500000000 ] - [ -0.0006036100000000, -0.0020209500000000, -0.0002516600000000 ] - [ 0.0005448200000000, 0.0024033800000000, 0.0003582100000000 ] - [ 0.0004724300000000, 0.0021193200000000, 0.0003595600000000 ] - [ -0.0006116800000000, 0.0008626800000000, -0.0035457900000000 ] - [ -0.0003084800000000, 0.0007826100000000, -0.0033603400000000 ] - [ 0.0008745800000000, 0.0002529000000000, 0.0036776500000000 ] - [ 0.0003702200000000, 0.0005992900000000, 0.0037073000000000 ] - [ -0.0001850800000000, 0.0046068200000000, 0.0001029300000000 ] - [ -0.0002434600000000, 0.0031096500000000, -0.0005571700000000 ] - [ 0.0057017200000000, 0.0068503400000000, 0.0077054400000000 ] - [ -0.0041582200000000, 0.0214399700000000, 0.0067242200000000 ] - [ -0.0057810100000000, 0.0049404700000000, -0.0078022600000000 ] - [ -0.0057518600000000, 0.0058894000000000, -0.0079970800000000 ] - [ 0.0057200000000000, -0.0061955800000000, 0.0077865800000000 ] - [ 0.0052677700000000, -0.0056323300000000, 0.0078160300000000 ] - [ -0.0058821900000000, -0.0068899000000000, -0.0078587200000000 ] - [ -0.0055810400000000, -0.0067571100000000, -0.0077701500000000 ] - [ -0.0004514300000000, 0.0013690600000000, 0.0007709200000000 ] - [ -0.0006876600000000, 0.0011446400000000, 0.0007074700000000 ] - [ -0.0004540100000000, -0.0008264800000000, -0.0029172300000000 ] - [ -0.0005793000000000, -0.0005044800000000, -0.0030045800000000 ] - [ 0.0012845100000000, 0.0011338800000000, 0.0071080900000000 ] - [ 0.0018295200000000, 0.0017540100000000, 0.0070168800000000 ] - [ 0.0005550900000000, 0.0028156700000000, -0.0005710700000000 ] - [ -0.0017488100000000, -0.0024549200000000, -0.0018651200000000 ] - [ -0.0008788900000000, -0.0138263700000000, -0.0051215000000000 ] - [ -0.0021153900000000, -0.0142698600000000, -0.0051183500000000 ] - [ 0.0056446900000000, -0.0256684300000000, 0.0084860800000000 ] - [ 0.0000518200000000, 0.0088024700000000, 0.0054055600000000 ] - [ -0.0004129300000000, 0.0010766500000000, -0.0021979300000000 ] - [ -0.0008258000000000, 0.0040339300000000, -0.0018834500000000 ] - [ -0.0020376400000000, 0.0042401400000000, 0.0028775800000000 ] - [ 0.0009315600000000, 0.0010824700000000, 0.0023610700000000 ] - [ -0.0001067800000000, 0.0091396500000000, -0.0054560500000000 ] - [ 0.0000327700000000, 0.0094824600000000, -0.0054695100000000 ] - [ 0.0013737200000000, -0.0125296800000000, 0.0052740300000000 ] - [ 0.0012975900000000, -0.0124442600000000, 0.0052655900000000 ] - [ 0.0015690800000000, -0.0022335800000000, 0.0019013100000000 ] - [ 0.0015029400000000, -0.0018783800000000, 0.0021753600000000 ] - [ -0.0012614000000000, 0.0008071200000000, -0.0072013100000000 ] - [ -0.0020870400000000, 0.0009174700000000, -0.0080546400000000 ] - [ 0.0008899300000000, 0.0008199500000000, 0.0003629300000000 ] - [ 0.0004153600000000, -0.0009677000000000, 0.0029435300000000 ] - [ 0.0005428600000000, 0.0009796300000000, -0.0005332800000000 ] - [ 0.0018715500000000, 0.0010987200000000, 0.0010417500000000 ] - [ -0.0006729500000000, -0.0008722200000000, 0.0007546000000000 ] - [ -0.0006205900000000, -0.0009432500000000, 0.0006027600000000 ] - [ -0.0005415900000000, 0.0009467700000000, -0.0029325000000000 ] - [ -0.0004709100000000, 0.0012500600000000, -0.0030414300000000 ] - [ 0.0014756100000000, -0.0008988400000000, 0.0071784900000000 ] - [ 0.0013318600000000, -0.0008229500000000, 0.0071435300000000 ] - [ -0.0017514200000000, 0.0022621000000000, -0.0020777300000000 ] - [ -0.0015827500000000, 0.0022799800000000, -0.0018729000000000 ] - [ -0.0014483700000000, 0.0126257700000000, -0.0050215600000000 ] - [ -0.0013234100000000, 0.0123090000000000, -0.0051577800000000 ] - [ 0.0000508500000000, -0.0094830100000000, 0.0054771400000000 ] - [ 0.0000738100000000, -0.0090978000000000, 0.0054736300000000 ] - [ -0.0005876300000000, -0.0010335800000000, -0.0022172900000000 ] - [ -0.0004098000000000, -0.0008590200000000, -0.0022186000000000 ] - [ 0.0006058000000000, -0.0010578700000000, 0.0022637300000000 ] - [ 0.0003689700000000, -0.0010059700000000, 0.0022199400000000 ] - [ -0.0001241400000000, -0.0088162900000000, -0.0054435800000000 ] - [ -0.0001171400000000, -0.0086485600000000, -0.0054625900000000 ] - [ 0.0014830200000000, 0.0130424300000000, 0.0053217100000000 ] - [ 0.0014480300000000, 0.0130059200000000, 0.0052575500000000 ] - [ 0.0016172000000000, 0.0023990700000000, 0.0018508900000000 ] - [ 0.0017132400000000, 0.0025055200000000, 0.0018885900000000 ] - [ -0.0014041000000000, -0.0011146000000000, -0.0072530300000000 ] - [ -0.0011260900000000, -0.0011761800000000, -0.0073892500000000 ] - [ 0.0009221500000000, 0.0028066500000000, -0.0014354500000000 ] - [ 0.0004876400000000, 0.0008027600000000, 0.0028973500000000 ] - [ 0.0006371600000000, -0.0011217300000000, -0.0006191900000000 ] - [ -0.0001258000000000, -0.0010491200000000, 0.0008660400000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005427900000000, -0.0023768500000000, 0.0004198600000000 ] - [ 0.0004620600000000, -0.0017646300000000, 0.0006694400000000 ] - [ -0.0010053000000000, -0.0010725500000000, -0.0038043000000000 ] - [ -0.0032223600000000, -0.0046770600000000, -0.0031409300000000 ] - [ 0.0012082500000000, 0.0000618900000000, 0.0031380800000000 ] - [ 0.0000602300000000, -0.0004734600000000, 0.0035314900000000 ] - [ -0.0009766200000000, -0.0040369900000000, 0.0004760800000000 ] - [ -0.0003824500000000, -0.0033534100000000, -0.0006136800000000 ] - [ 0.0004423000000000, 0.0029708400000000, 0.0005091500000000 ] - [ 0.0005156000000000, 0.0032539600000000, 0.0005103500000000 ] - [ -0.0005257300000000, 0.0006573300000000, -0.0036745800000000 ] - [ -0.0008229900000000, 0.0007406100000000, -0.0038603300000000 ] - [ 0.0002619300000000, 0.0012706000000000, 0.0035467800000000 ] - [ 0.0007626800000000, 0.0009281300000000, 0.0035156100000000 ] - [ -0.0008219400000000, 0.0007688200000000, -0.0010054900000000 ] - [ -0.0007548900000000, 0.0022630500000000, -0.0003165500000000 ] - [ 0.0055321200000000, 0.0059884800000000, 0.0078342000000000 ] - [ 0.0158442800000000, -0.0091150900000000, 0.0088548100000000 ] - [ -0.0054600900000000, 0.0079086400000000, -0.0077388400000000 ] - [ -0.0054878000000000, 0.0069678100000000, -0.0075496200000000 ] - [ 0.0055161300000000, -0.0066564600000000, 0.0077563200000000 ] - [ 0.0059728700000000, -0.0072180500000000, 0.0077306800000000 ] - [ -0.0053547700000000, -0.0059705500000000, -0.0076773600000000 ] - [ -0.0056598400000000, -0.0061019100000000, -0.0077739900000000 ] - [ -0.0007655800000000, 0.0007045700000000, 0.0004482800000000 ] - [ -0.0005280600000000, 0.0009310500000000, 0.0005138300000000 ] - [ -0.0005481500000000, -0.0009335100000000, -0.0028906500000000 ] - [ -0.0004243800000000, -0.0012551600000000, -0.0028044000000000 ] - [ 0.0014724300000000, 0.0008479400000000, 0.0073304400000000 ] - [ 0.0009321000000000, 0.0002342200000000, 0.0074212500000000 ] - [ -0.0038514900000000, -0.0076287300000000, -0.0032111500000000 ] - [ -0.0015063500000000, -0.0022435700000000, -0.0018788400000000 ] - [ -0.0019401600000000, -0.0117883500000000, -0.0054307400000000 ] - [ -0.0007512900000000, -0.0113481300000000, -0.0054347400000000 ] - [ -0.0059922800000000, 0.0439898400000000, 0.0024659600000000 ] - [ 0.0001663500000000, 0.0090892300000000, 0.0054919200000000 ] - [ -0.0006492900000000, 0.0010665100000000, -0.0022242100000000 ] - [ -0.0002414300000000, -0.0019093700000000, -0.0025417500000000 ] - [ 0.0030443700000000, -0.0020479700000000, 0.0015649900000000 ] - [ 0.0001335400000000, 0.0010543500000000, 0.0020642300000000 ] - [ -0.0001075900000000, 0.0087557300000000, -0.0054429200000000 ] - [ -0.0002470300000000, 0.0084143100000000, -0.0054287600000000 ] - [ 0.0014834200000000, -0.0130977700000000, 0.0052784000000000 ] - [ 0.0015609700000000, -0.0131846500000000, 0.0052868500000000 ] - [ 0.0016890700000000, -0.0024660900000000, 0.0018418300000000 ] - [ 0.0017538800000000, -0.0028207600000000, 0.0015694600000000 ] - [ -0.0014949300000000, 0.0011788400000000, -0.0072397300000000 ] - [ -0.0006682700000000, 0.0010655600000000, -0.0063786900000000 ] - [ 0.0001118100000000, -0.0025989400000000, 0.0054781700000000 ] - [ 0.0005892000000000, -0.0007912200000000, 0.0028623800000000 ] - [ 0.0006765800000000, 0.0010932300000000, -0.0006879700000000 ] - [ -0.0006508300000000, 0.0009716700000000, -0.0022577600000000 ] - [ -0.0005435000000000, -0.0012023900000000, 0.0004668000000000 ] - [ -0.0005957300000000, -0.0011317700000000, 0.0006175100000000 ] - [ -0.0004598400000000, 0.0008134700000000, -0.0028754000000000 ] - [ -0.0005315500000000, 0.0005094700000000, -0.0027662700000000 ] - [ 0.0012815400000000, -0.0010824400000000, 0.0072613600000000 ] - [ 0.0014256800000000, -0.0011596000000000, 0.0072964600000000 ] - [ -0.0015095100000000, 0.0024343900000000, -0.0016697300000000 ] - [ -0.0016746700000000, 0.0024188700000000, -0.0018712000000000 ] - [ -0.0014030300000000, 0.0130013500000000, -0.0055322200000000 ] - [ -0.0015340800000000, 0.0133184500000000, -0.0053940400000000 ] - [ 0.0001600400000000, -0.0084131400000000, 0.0054219600000000 ] - [ 0.0001412600000000, -0.0087988700000000, 0.0054253900000000 ] - [ -0.0004735500000000, -0.0011063700000000, -0.0022051000000000 ] - [ -0.0006519000000000, -0.0012786400000000, -0.0022046200000000 ] - [ 0.0004549500000000, -0.0010767600000000, 0.0021606300000000 ] - [ 0.0006926700000000, -0.0011317000000000, 0.0022035900000000 ] - [ -0.0000900500000000, -0.0090784900000000, -0.0054555300000000 ] - [ -0.0000974500000000, -0.0092463400000000, -0.0054363000000000 ] - [ 0.0013749500000000, 0.0125866200000000, 0.0052300000000000 ] - [ 0.0014104800000000, 0.0126234700000000, 0.0052943800000000 ] - [ 0.0016427000000000, 0.0023020100000000, 0.0018931300000000 ] - [ 0.0015450700000000, 0.0021951500000000, 0.0018550800000000 ] - [ -0.0013513500000000, -0.0008716300000000, -0.0071849400000000 ] - [ -0.0016306000000000, -0.0008075200000000, -0.0070517400000000 ] - [ 0.0000853000000000, -0.0010408300000000, 0.0071993400000000 ] - [ 0.0005152100000000, 0.0009557200000000, 0.0029113600000000 ] - [ 0.0005810000000000, -0.0009524200000000, -0.0005987200000000 ] - [ 0.0013428800000000, -0.0010260500000000, -0.0020940800000000 ]- atom: 35 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0004407300000000, -0.0027350100000000, 0.0004788700000000 ] - [ 0.0004694000000000, -0.0026865700000000, 0.0004967100000000 ] - [ -0.0004959400000000, -0.0007143600000000, -0.0034777000000000 ] - [ -0.0009638800000000, -0.0011306200000000, -0.0028850600000000 ] - [ 0.0007016500000000, -0.0006614600000000, 0.0040320100000000 ] - [ 0.0005791400000000, -0.0007616800000000, 0.0036789200000000 ] - [ -0.0033800500000000, -0.0029597300000000, 0.0038550400000000 ] - [ -0.0007135300000000, -0.0025007500000000, -0.0001851300000000 ] - [ 0.0004654400000000, 0.0026999100000000, 0.0004278100000000 ] - [ 0.0004088300000000, 0.0027516500000000, 0.0004227300000000 ] - [ -0.0005812800000000, 0.0008389600000000, -0.0037464400000000 ] - [ -0.0008400200000000, 0.0007442600000000, -0.0041639300000000 ] - [ 0.0003273900000000, 0.0010854400000000, 0.0034828000000000 ] - [ 0.0006517500000000, 0.0007860500000000, 0.0035796100000000 ] - [ -0.0005152200000000, 0.0031410500000000, 0.0001698100000000 ] - [ -0.0002018800000000, 0.0028026500000000, -0.0005318800000000 ] - [ 0.0056485400000000, 0.0063694900000000, 0.0079441700000000 ] - [ 0.0063082000000000, 0.0054505700000000, 0.0096000700000000 ] - [ -0.0057155600000000, 0.0061336100000000, -0.0076674900000000 ] - [ -0.0055282400000000, 0.0064153700000000, -0.0076980400000000 ] - [ 0.0055716800000000, -0.0065428300000000, 0.0074718800000000 ] - [ 0.0064443700000000, -0.0067584900000000, 0.0059147400000000 ] - [ -0.0055117200000000, -0.0065057600000000, -0.0079678200000000 ] - [ -0.0055681500000000, -0.0065154800000000, -0.0077813300000000 ] - [ -0.0005619600000000, 0.0011051700000000, 0.0006352200000000 ] - [ -0.0005953600000000, 0.0010410600000000, 0.0005899200000000 ] - [ -0.0005195200000000, -0.0008579400000000, -0.0028819800000000 ] - [ -0.0004458900000000, -0.0009329900000000, -0.0029446300000000 ] - [ 0.0013768300000000, 0.0010294400000000, 0.0071504300000000 ] - [ 0.0013191900000000, 0.0009378900000000, 0.0072586500000000 ] - [ -0.0012958600000000, -0.0008992600000000, -0.0024181200000000 ] - [ -0.0016491700000000, -0.0023146400000000, -0.0019188000000000 ] - [ -0.0012773500000000, -0.0126544500000000, -0.0061327000000000 ] - [ -0.0021552800000000, -0.0127036500000000, -0.0063113500000000 ] - [ 0.0021130400000000, 0.0117850300000000, -0.0113716900000000 ] - [ 0.0000446000000000, 0.0088762800000000, 0.0054853900000000 ] - [ -0.0005563100000000, 0.0010676800000000, -0.0022616700000000 ] - [ -0.0004754300000000, 0.0008517400000000, -0.0021635300000000 ] - [ -0.0001655900000000, 0.0021553800000000, 0.0021350300000000 ] - [ 0.0004815900000000, 0.0011120000000000, 0.0021622800000000 ] - [ -0.0001125300000000, 0.0089233000000000, -0.0054503000000000 ] - [ -0.0001035700000000, 0.0089407300000000, -0.0054493400000000 ] - [ 0.0014142700000000, -0.0128174100000000, 0.0052800900000000 ] - [ 0.0014420900000000, -0.0128487600000000, 0.0052751800000000 ] - [ 0.0015825000000000, -0.0023196200000000, 0.0018848200000000 ] - [ 0.0016584300000000, -0.0023852700000000, 0.0018258100000000 ] - [ -0.0015622500000000, 0.0008279300000000, -0.0073318100000000 ] - [ -0.0013772000000000, 0.0009474500000000, -0.0073700200000000 ] - [ 0.0006225200000000, -0.0030372900000000, 0.0040187600000000 ] - [ 0.0004911900000000, -0.0008819000000000, 0.0028528100000000 ] - [ 0.0003510200000000, 0.0010872800000000, -0.0005034900000000 ] - [ 0.0032339200000000, 0.0024192600000000, 0.0028575100000000 ] - [ -0.0005996100000000, -0.0010208900000000, 0.0006447800000000 ] - [ -0.0005942900000000, -0.0010351900000000, 0.0006123200000000 ] - [ -0.0005195100000000, 0.0008645400000000, -0.0028533900000000 ] - [ -0.0005454200000000, 0.0006374100000000, -0.0026970600000000 ] - [ 0.0013987000000000, -0.0009995000000000, 0.0072672200000000 ] - [ 0.0014038600000000, -0.0010040100000000, 0.0072625700000000 ] - [ -0.0014368400000000, 0.0027003000000000, -0.0013107800000000 ] - [ -0.0015913500000000, 0.0023560300000000, -0.0018340200000000 ] - [ -0.0016362400000000, 0.0126106500000000, -0.0041739400000000 ] - [ -0.0014546700000000, 0.0127617900000000, -0.0051671600000000 ] - [ 0.0001041100000000, -0.0089455800000000, 0.0059450500000000 ] - [ 0.0000905900000000, -0.0089405400000000, 0.0054720600000000 ] - [ -0.0005098300000000, -0.0010800200000000, -0.0021793700000000 ] - [ -0.0006279600000000, -0.0010734500000000, -0.0020792400000000 ] - [ 0.0005525400000000, -0.0008846200000000, 0.0023396500000000 ] - [ 0.0004808500000000, -0.0009998400000000, 0.0022922600000000 ] - [ -0.0001196400000000, -0.0089115600000000, -0.0054391500000000 ] - [ -0.0001279100000000, -0.0089302800000000, -0.0053998500000000 ] - [ 0.0014600000000000, 0.0128108300000000, 0.0052989100000000 ] - [ 0.0014401900000000, 0.0128345900000000, 0.0052963700000000 ] - [ 0.0016166400000000, 0.0023507600000000, 0.0018883100000000 ] - [ 0.0016543000000000, 0.0023665300000000, 0.0019168800000000 ] - [ -0.0012247000000000, -0.0011083700000000, -0.0071879300000000 ] - [ -0.0014174500000000, -0.0010164000000000, -0.0071358100000000 ] - [ 0.0000313400000000, -0.0030000800000000, 0.0085641300000000 ] - [ 0.0004891100000000, 0.0008541800000000, 0.0028914300000000 ] - [ 0.0007502200000000, -0.0010314900000000, -0.0006260700000000 ] - [ -0.0003466100000000, -0.0003665100000000, 0.0000390000000000 ]- atom: 35 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0005166700000000, -0.0026593600000000, 0.0003913600000000 ] - [ 0.0004813500000000, -0.0027125200000000, 0.0003731500000000 ] - [ -0.0006633300000000, -0.0008257500000000, -0.0037575400000000 ] - [ -0.0002097200000000, -0.0004103400000000, -0.0043531100000000 ] - [ 0.0004607700000000, -0.0008798000000000, 0.0032013700000000 ] - [ 0.0005894500000000, -0.0007821500000000, 0.0035555100000000 ] - [ 0.0022590100000000, -0.0024400400000000, -0.0045416100000000 ] - [ -0.0002374200000000, -0.0028933000000000, -0.0006782600000000 ] - [ 0.0004914000000000, 0.0026939400000000, 0.0004456100000000 ] - [ 0.0005457400000000, 0.0026426900000000, 0.0004505500000000 ] - [ -0.0005811900000000, 0.0007055100000000, -0.0034830600000000 ] - [ -0.0003232200000000, 0.0007988900000000, -0.0030642200000000 ] - [ 0.0008386000000000, 0.0004531400000000, 0.0037498000000000 ] - [ 0.0005129000000000, 0.0007544800000000, 0.0036512600000000 ] - [ -0.0005095300000000, 0.0022206800000000, -0.0011380100000000 ] - [ -0.0007516800000000, 0.0025891400000000, -0.0003472000000000 ] - [ 0.0054975400000000, 0.0064976900000000, 0.0075937700000000 ] - [ 0.0047889800000000, 0.0074594100000000, 0.0058886700000000 ] - [ -0.0054492900000000, 0.0067204700000000, -0.0078499200000000 ] - [ -0.0056259100000000, 0.0064454500000000, -0.0078221900000000 ] - [ 0.0055886800000000, -0.0063238600000000, 0.0080357100000000 ] - [ 0.0047050700000000, -0.0060892000000000, 0.0096076500000000 ] - [ -0.0056426100000000, -0.0063544400000000, -0.0075467800000000 ] - [ -0.0055900300000000, -0.0063459600000000, -0.0077392600000000 ] - [ -0.0006417000000000, 0.0009644500000000, 0.0005781200000000 ] - [ -0.0006101200000000, 0.0010280000000000, 0.0006236300000000 ] - [ -0.0004890800000000, -0.0008975800000000, -0.0029160100000000 ] - [ -0.0005585000000000, -0.0008232400000000, -0.0028534100000000 ] - [ 0.0013831400000000, 0.0009507800000000, 0.0072946500000000 ] - [ 0.0014381300000000, 0.0010379900000000, 0.0071862900000000 ] - [ -0.0019506300000000, -0.0037892000000000, -0.0013141500000000 ] - [ -0.0016050400000000, -0.0023817700000000, -0.0018209500000000 ] - [ -0.0015637000000000, -0.0129783600000000, -0.0044198000000000 ] - [ -0.0007359900000000, -0.0129249600000000, -0.0042349100000000 ] - [ -0.0016404800000000, 0.0060034500000000, 0.0222290100000000 ] - [ 0.0001702500000000, 0.0090074900000000, 0.0054061700000000 ] - [ -0.0005143900000000, 0.0010954800000000, -0.0021532000000000 ] - [ -0.0005979500000000, 0.0013247700000000, -0.0022483200000000 ] - [ 0.0012389800000000, 0.0000056000000000, 0.0022753300000000 ] - [ 0.0005868700000000, 0.0010456300000000, 0.0022521400000000 ] - [ -0.0001068300000000, 0.0089610000000000, -0.0054437200000000 ] - [ -0.0001133100000000, 0.0089460900000000, -0.0054439700000000 ] - [ 0.0014482800000000, -0.0128185100000000, 0.0052741600000000 ] - [ 0.0014188300000000, -0.0127867800000000, 0.0052781700000000 ] - [ 0.0016680300000000, -0.0023749900000000, 0.0018537300000000 ] - [ 0.0015962100000000, -0.0023126200000000, 0.0019130700000000 ] - [ -0.0011974700000000, 0.0011488700000000, -0.0071144400000000 ] - [ -0.0013850300000000, 0.0010329000000000, -0.0070778400000000 ] - [ 0.0003846400000000, 0.0012503100000000, 0.0017903800000000 ] - [ 0.0005147100000000, -0.0008738100000000, 0.0029437900000000 ] - [ 0.0008508300000000, 0.0009817500000000, -0.0007095800000000 ] - [ -0.0019773200000000, -0.0003229200000000, -0.0040217400000000 ] - [ -0.0006034500000000, -0.0010472000000000, 0.0005636100000000 ] - [ -0.0006106800000000, -0.0010333200000000, 0.0005969100000000 ] - [ -0.0004867300000000, 0.0008907200000000, -0.0029457600000000 ] - [ -0.0004595700000000, 0.0011174400000000, -0.0031034700000000 ] - [ 0.0013612900000000, -0.0009799100000000, 0.0071756200000000 ] - [ 0.0013554500000000, -0.0009755500000000, 0.0071810400000000 ] - [ -0.0018148000000000, 0.0019938600000000, -0.0024305900000000 ] - [ -0.0016647100000000, 0.0023397400000000, -0.0019072300000000 ] - [ -0.0012307400000000, 0.0130228800000000, -0.0063780800000000 ] - [ -0.0014058300000000, 0.0128715400000000, -0.0053891600000000 ] - [ 0.0001158700000000, -0.0089421000000000, 0.0049465100000000 ] - [ 0.0001259400000000, -0.0089472200000000, 0.0054205100000000 ] - [ -0.0005606300000000, -0.0010805500000000, -0.0022349300000000 ] - [ -0.0004407500000000, -0.0010832800000000, -0.0023359000000000 ] - [ 0.0005185200000000, -0.0012802800000000, 0.0020745200000000 ] - [ 0.0005902600000000, -0.0011619300000000, 0.0021225000000000 ] - [ -0.0000994000000000, -0.0089726000000000, -0.0054539100000000 ] - [ -0.0000886800000000, -0.0089553700000000, -0.0054925600000000 ] - [ 0.0014014000000000, 0.0128265700000000, 0.0052556100000000 ] - [ 0.0014208500000000, 0.0128017600000000, 0.0052591300000000 ] - [ 0.0016383400000000, 0.0023452500000000, 0.0018529800000000 ] - [ 0.0016017700000000, 0.0023289800000000, 0.0018251700000000 ] - [ -0.0015341800000000, -0.0008701100000000, -0.0072538800000000 ] - [ -0.0013412900000000, -0.0009630800000000, -0.0073021400000000 ] - [ 0.0009754200000000, 0.0048443300000000, -0.0028699600000000 ] - [ 0.0005153500000000, 0.0009020100000000, 0.0029103300000000 ] - [ 0.0004511200000000, -0.0010399800000000, -0.0005796200000000 ] - [ 0.0015662800000000, -0.0017172000000000, -0.0012570300000000 ]- atom: 37 displacement: [ 0.0099999993781635, 0.0000000000000000, -0.0000035265748852 ] forces: - [ 0.0016199600000000, -0.0025003900000000, 0.0006296000000000 ] - [ -0.0000336200000000, -0.0025464700000000, 0.0004435400000000 ] - [ -0.0003567600000000, -0.0005722600000000, -0.0035645200000000 ] - [ -0.0007914700000000, -0.0006939300000000, -0.0035352200000000 ] - [ 0.0074183800000000, -0.0009159100000000, 0.0057945000000000 ] - [ -0.0011622700000000, -0.0013096200000000, 0.0041328200000000 ] - [ -0.0004750900000000, -0.0028600200000000, -0.0003914600000000 ] - [ -0.0008150600000000, -0.0023521500000000, -0.0003113100000000 ] - [ 0.0010839200000000, 0.0026749900000000, 0.0004704300000000 ] - [ 0.0001325000000000, 0.0027533100000000, 0.0004284700000000 ] - [ 0.0000697500000000, 0.0007771200000000, -0.0036689800000000 ] - [ -0.0009806100000000, 0.0006061200000000, -0.0035816700000000 ] - [ 0.0006408100000000, 0.0010196000000000, 0.0035361400000000 ] - [ 0.0005074200000000, 0.0008454600000000, 0.0035347000000000 ] - [ -0.0002436100000000, 0.0023246900000000, -0.0004029200000000 ] - [ -0.0008289700000000, 0.0031019800000000, -0.0009254000000000 ] - [ 0.0085281500000000, 0.0026930800000000, 0.0075489600000000 ] - [ 0.0046311200000000, 0.0060669100000000, 0.0075236000000000 ] - [ -0.0057546300000000, 0.0069976200000000, -0.0074957800000000 ] - [ -0.0058162300000000, 0.0060521300000000, -0.0076091000000000 ] - [ 0.0058149800000000, -0.0062456200000000, 0.0075586600000000 ] - [ 0.0053585900000000, -0.0063596600000000, 0.0075836100000000 ] - [ -0.0055545900000000, -0.0065344600000000, -0.0071063500000000 ] - [ -0.0058787800000000, -0.0066734100000000, -0.0077242200000000 ] - [ 0.0012507600000000, -0.0002884700000000, -0.0013596900000000 ] - [ -0.0005460400000000, 0.0011175900000000, 0.0006851300000000 ] - [ -0.0005515200000000, -0.0009054300000000, -0.0029122500000000 ] - [ -0.0004146900000000, -0.0010006100000000, -0.0030217800000000 ] - [ 0.0012534700000000, 0.0009030700000000, 0.0071136800000000 ] - [ 0.0014639300000000, 0.0009458400000000, 0.0072404700000000 ] - [ -0.0009463200000000, -0.0017162100000000, -0.0020277300000000 ] - [ 0.0009951900000000, -0.0044623800000000, -0.0006942700000000 ] - [ -0.0021271900000000, -0.0132086300000000, -0.0051816300000000 ] - [ -0.0011982300000000, -0.0128327000000000, -0.0053078400000000 ] - [ 0.0001066900000000, 0.0091020100000000, 0.0054453800000000 ] - [ 0.0004088300000000, 0.0086790300000000, 0.0055330500000000 ] - [ -0.0164941100000000, 0.0074733300000000, -0.0070989900000000 ] - [ -0.0001776000000000, 0.0010989700000000, -0.0021275900000000 ] - [ 0.0004171200000000, 0.0008852200000000, 0.0021682000000000 ] - [ 0.0006254500000000, 0.0011376500000000, 0.0021446200000000 ] - [ 0.0012118800000000, 0.0115062500000000, -0.0061440300000000 ] - [ 0.0000696300000000, 0.0085807900000000, -0.0055175600000000 ] - [ 0.0020545000000000, -0.0151884900000000, 0.0057634200000000 ] - [ 0.0016356700000000, -0.0128012300000000, 0.0052547500000000 ] - [ 0.0014267700000000, -0.0022967600000000, 0.0017701200000000 ] - [ 0.0017367600000000, -0.0024538500000000, 0.0018495400000000 ] - [ -0.0015705800000000, 0.0028309400000000, -0.0060778900000000 ] - [ -0.0011153700000000, 0.0009203100000000, -0.0071544300000000 ] - [ 0.0006948500000000, -0.0005817500000000, 0.0030392100000000 ] - [ 0.0009686300000000, -0.0016320900000000, 0.0022218800000000 ] - [ 0.0005194800000000, 0.0010344000000000, -0.0006529600000000 ] - [ 0.0007203500000000, 0.0010006500000000, -0.0006353700000000 ] - [ -0.0006306700000000, -0.0011014800000000, 0.0007220200000000 ] - [ -0.0005186400000000, -0.0010341700000000, 0.0004937200000000 ] - [ -0.0005134900000000, 0.0009770200000000, -0.0029262200000000 ] - [ -0.0001121800000000, 0.0007210200000000, -0.0023183700000000 ] - [ 0.0011061800000000, -0.0009918500000000, 0.0075411200000000 ] - [ 0.0015545000000000, -0.0009203500000000, 0.0071436100000000 ] - [ -0.0015570800000000, 0.0023092000000000, -0.0018129500000000 ] - [ -0.0016236200000000, 0.0022917300000000, -0.0018450500000000 ] - [ -0.0015740000000000, 0.0128957800000000, -0.0051314400000000 ] - [ -0.0013205500000000, 0.0128107800000000, -0.0052553800000000 ] - [ 0.0001410300000000, -0.0089293900000000, 0.0054941000000000 ] - [ 0.0000071100000000, -0.0091102600000000, 0.0053730800000000 ] - [ -0.0005894600000000, -0.0011942800000000, -0.0021900300000000 ] - [ -0.0004333500000000, -0.0011185300000000, -0.0021674400000000 ] - [ 0.0003458500000000, -0.0008478600000000, 0.0021863400000000 ] - [ 0.0006207100000000, -0.0010169900000000, 0.0022557200000000 ] - [ -0.0001882300000000, -0.0089028100000000, -0.0054521200000000 ] - [ 0.0000147600000000, -0.0091443000000000, -0.0055211100000000 ] - [ 0.0012936900000000, 0.0126643400000000, 0.0052776800000000 ] - [ 0.0015867100000000, 0.0128899100000000, 0.0052938800000000 ] - [ 0.0017410200000000, 0.0024134400000000, 0.0029265000000000 ] - [ 0.0018197000000000, 0.0024261800000000, 0.0018797900000000 ] - [ -0.0014348100000000, -0.0009843500000000, -0.0071528800000000 ] - [ -0.0012741200000000, -0.0010215100000000, -0.0071467100000000 ] - [ 0.0005177900000000, 0.0008840400000000, 0.0029580500000000 ] - [ 0.0004186800000000, 0.0008193400000000, 0.0030287000000000 ] - [ 0.0001744900000000, -0.0010158300000000, -0.0001751700000000 ] - [ 0.0008957400000000, -0.0009653800000000, -0.0006629500000000 ]- atom: 37 displacement: [ -0.0099999993781635, 0.0000000000000000, 0.0000035265748852 ] forces: - [ -0.0006358100000000, -0.0028585600000000, 0.0002739900000000 ] - [ 0.0010016900000000, -0.0028156500000000, 0.0004533400000000 ] - [ -0.0008231800000000, -0.0009838200000000, -0.0036472400000000 ] - [ -0.0003978100000000, -0.0008673000000000, -0.0036820100000000 ] - [ -0.0059090100000000, -0.0006786900000000, 0.0015734600000000 ] - [ 0.0023571300000000, -0.0002590200000000, 0.0030835200000000 ] - [ -0.0005007700000000, -0.0024979100000000, -0.0005050200000000 ] - [ -0.0001607800000000, -0.0030060600000000, -0.0005816300000000 ] - [ -0.0001039600000000, 0.0026812500000000, 0.0004292800000000 ] - [ 0.0008379000000000, 0.0026070800000000, 0.0004723400000000 ] - [ -0.0012485800000000, 0.0007848000000000, -0.0035492400000000 ] - [ -0.0002094900000000, 0.0009539800000000, -0.0036339600000000 ] - [ 0.0005430000000000, 0.0005479200000000, 0.0036783400000000 ] - [ 0.0006773700000000, 0.0007194200000000, 0.0036809800000000 ] - [ -0.0007252300000000, 0.0030337300000000, -0.0004968200000000 ] - [ -0.0001491800000000, 0.0022581600000000, 0.0000222400000000 ] - [ 0.0026387800000000, 0.0101142900000000, 0.0078705000000000 ] - [ 0.0064853500000000, 0.0067697500000000, 0.0078810600000000 ] - [ -0.0053706800000000, 0.0058384500000000, -0.0079062200000000 ] - [ -0.0053077100000000, 0.0067834000000000, -0.0077985100000000 ] - [ 0.0053162000000000, -0.0065805400000000, 0.0078368600000000 ] - [ 0.0057735500000000, -0.0064582600000000, 0.0078293300000000 ] - [ -0.0055853200000000, -0.0063052600000000, -0.0083142100000000 ] - [ -0.0052629200000000, -0.0061687700000000, -0.0076976500000000 ] - [ -0.0024210000000000, 0.0023335600000000, 0.0025285300000000 ] - [ -0.0006521400000000, 0.0009545700000000, 0.0005155300000000 ] - [ -0.0004492800000000, -0.0008500000000000, -0.0028961700000000 ] - [ -0.0005827300000000, -0.0007559000000000, -0.0027887400000000 ] - [ 0.0015014300000000, 0.0010700000000000, 0.0073211900000000 ] - [ 0.0012930900000000, 0.0010269200000000, 0.0071958400000000 ] - [ -0.0022692100000000, -0.0029612100000000, -0.0016955100000000 ] - [ -0.0042662100000000, -0.0001776500000000, -0.0030492300000000 ] - [ -0.0007589800000000, -0.0124530700000000, -0.0053748000000000 ] - [ -0.0016803800000000, -0.0128198300000000, -0.0052472900000000 ] - [ 0.0001121900000000, 0.0087849300000000, 0.0054542600000000 ] - [ -0.0001818200000000, 0.0091910100000000, 0.0053671900000000 ] - [ 0.0150712100000000, -0.0052172300000000, 0.0025343500000000 ] - [ -0.0008864100000000, 0.0010713300000000, -0.0022939800000000 ] - [ 0.0006471100000000, 0.0012851400000000, 0.0022519400000000 ] - [ 0.0004406800000000, 0.0010318100000000, 0.0022762700000000 ] - [ -0.0014460100000000, 0.0063448100000000, -0.0047453700000000 ] - [ -0.0002888000000000, 0.0092994700000000, -0.0053818200000000 ] - [ 0.0008242200000000, -0.0104794000000000, 0.0047969200000000 ] - [ 0.0012483200000000, -0.0128558900000000, 0.0053001900000000 ] - [ 0.0017943500000000, -0.0023863100000000, 0.0019490600000000 ] - [ 0.0014887400000000, -0.0022314100000000, 0.0018717800000000 ] - [ -0.0011968800000000, -0.0008555900000000, -0.0083596900000000 ] - [ -0.0016353400000000, 0.0010527800000000, -0.0072771800000000 ] - [ 0.0003061900000000, -0.0011707000000000, 0.0027705800000000 ] - [ 0.0000298000000000, -0.0001145700000000, 0.0035861700000000 ] - [ 0.0006826500000000, 0.0010341200000000, -0.0005466400000000 ] - [ 0.0004823900000000, 0.0010698100000000, -0.0005676200000000 ] - [ -0.0005715300000000, -0.0009689600000000, 0.0004746800000000 ] - [ -0.0006832100000000, -0.0010370400000000, 0.0007040600000000 ] - [ -0.0004853100000000, 0.0007800900000000, -0.0028829800000000 ] - [ -0.0008820400000000, 0.0010323500000000, -0.0034829900000000 ] - [ 0.0016464800000000, -0.0009812600000000, 0.0068958100000000 ] - [ 0.0012039800000000, -0.0010530100000000, 0.0072939800000000 ] - [ -0.0016670900000000, 0.0023747300000000, -0.0019078600000000 ] - [ -0.0016024200000000, 0.0023921400000000, -0.0018758300000000 ] - [ -0.0013058000000000, 0.0127561300000000, -0.0054226600000000 ] - [ -0.0015577900000000, 0.0128417100000000, -0.0053025400000000 ] - [ 0.0000775600000000, -0.0089570900000000, 0.0054054200000000 ] - [ 0.0002127700000000, -0.0087774900000000, 0.0055264000000000 ] - [ -0.0004743500000000, -0.0009786400000000, -0.0022291400000000 ] - [ -0.0006302200000000, -0.0010527700000000, -0.0022527400000000 ] - [ 0.0007154700000000, -0.0013210000000000, 0.0022344300000000 ] - [ 0.0004454600000000, -0.0011560500000000, 0.0021662900000000 ] - [ -0.0000329000000000, -0.0089794200000000, -0.0054461700000000 ] - [ -0.0002338000000000, -0.0087424100000000, -0.0053784700000000 ] - [ 0.0015858100000000, 0.0129904200000000, 0.0052788600000000 ] - [ 0.0012976800000000, 0.0127676300000000, 0.0052626300000000 ] - [ 0.0014914300000000, 0.0022729800000000, 0.0007954200000000 ] - [ 0.0014104900000000, 0.0022611200000000, 0.0018452200000000 ] - [ -0.0013191200000000, -0.0009897100000000, -0.0072787400000000 ] - [ -0.0014803100000000, -0.0009502300000000, -0.0072857700000000 ] - [ 0.0004808700000000, 0.0008722800000000, 0.0028530600000000 ] - [ 0.0005781800000000, 0.0009372800000000, 0.0027856200000000 ] - [ 0.0010252500000000, -0.0010626100000000, -0.0010094100000000 ] - [ 0.0003067200000000, -0.0011050600000000, -0.0005351100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005001200000000, -0.0012699300000000, 0.0009442700000000 ] - [ 0.0007750100000000, -0.0026392400000000, 0.0004226300000000 ] - [ -0.0007937000000000, -0.0022209400000000, -0.0035812100000000 ] - [ -0.0004784900000000, -0.0013048600000000, -0.0036164900000000 ] - [ 0.0012773700000000, 0.0012989700000000, 0.0043260100000000 ] - [ 0.0001735200000000, 0.0006399700000000, 0.0035883600000000 ] - [ -0.0011474900000000, -0.0034855500000000, -0.0006496600000000 ] - [ 0.0001393300000000, -0.0031679100000000, -0.0008157900000000 ] - [ 0.0002575800000000, 0.0024160100000000, 0.0010462800000000 ] - [ 0.0006074000000000, 0.0026610200000000, 0.0005155100000000 ] - [ -0.0004497400000000, 0.0021142900000000, -0.0040625600000000 ] - [ -0.0004890500000000, 0.0012317200000000, -0.0037425800000000 ] - [ 0.0005820700000000, 0.0000985500000000, 0.0035554500000000 ] - [ 0.0005414200000000, 0.0002155600000000, 0.0035403500000000 ] - [ -0.0012288700000000, 0.0026814400000000, -0.0001050800000000 ] - [ 0.0000931400000000, 0.0025012700000000, 0.0001856200000000 ] - [ 0.0021433500000000, 0.0317051000000000, 0.0107599900000000 ] - [ 0.0057104500000000, 0.0068848600000000, 0.0078618000000000 ] - [ -0.0046254200000000, 0.0051919300000000, -0.0079340500000000 ] - [ -0.0062729200000000, 0.0050954700000000, -0.0078560300000000 ] - [ 0.0056730900000000, -0.0073254000000000, 0.0077735800000000 ] - [ 0.0056419900000000, -0.0068534000000000, 0.0077741700000000 ] - [ -0.0052544400000000, -0.0056046500000000, -0.0087200000000000 ] - [ -0.0062265900000000, -0.0060900200000000, -0.0079316300000000 ] - [ -0.0024801500000000, 0.0015959100000000, 0.0021709300000000 ] - [ -0.0004765700000000, 0.0008378100000000, 0.0005680600000000 ] - [ -0.0003032300000000, -0.0003518100000000, -0.0028831500000000 ] - [ -0.0006534600000000, -0.0007028300000000, -0.0027423000000000 ] - [ 0.0012501800000000, 0.0015522200000000, 0.0071987500000000 ] - [ 0.0014678300000000, 0.0011403500000000, 0.0073084100000000 ] - [ -0.0014279700000000, -0.0026083100000000, -0.0016722000000000 ] - [ -0.0038878000000000, -0.0024840100000000, -0.0024156200000000 ] - [ -0.0002312900000000, -0.0116534100000000, -0.0054631900000000 ] - [ -0.0016797200000000, -0.0127919000000000, -0.0052661700000000 ] - [ 0.0003062100000000, 0.0089286900000000, 0.0054327300000000 ] - [ -0.0021082800000000, 0.0119130200000000, 0.0051683200000000 ] - [ 0.0059369100000000, -0.0430753700000000, -0.0080482400000000 ] - [ -0.0005221400000000, 0.0006504400000000, -0.0022724900000000 ] - [ 0.0007368200000000, 0.0018819300000000, 0.0021556300000000 ] - [ 0.0004801000000000, 0.0019438600000000, 0.0021600500000000 ] - [ 0.0022764200000000, 0.0120484300000000, -0.0064696500000000 ] - [ -0.0002218600000000, 0.0089441900000000, -0.0054752400000000 ] - [ -0.0012862900000000, -0.0076739200000000, 0.0039844600000000 ] - [ 0.0014924500000000, -0.0129008000000000, 0.0052698600000000 ] - [ 0.0015615600000000, -0.0019940900000000, 0.0020161600000000 ] - [ 0.0013730000000000, -0.0021535000000000, 0.0018601800000000 ] - [ 0.0010874500000000, 0.0037247700000000, -0.0033749500000000 ] - [ -0.0015376000000000, 0.0008568700000000, -0.0072429000000000 ] - [ 0.0005834700000000, -0.0011456200000000, 0.0028311900000000 ] - [ -0.0006972400000000, -0.0009303900000000, 0.0043015800000000 ] - [ 0.0005923700000000, 0.0012635000000000, -0.0004578100000000 ] - [ 0.0005339100000000, 0.0011474600000000, -0.0005768400000000 ] - [ -0.0007469700000000, -0.0008092400000000, 0.0002394400000000 ] - [ -0.0004713100000000, -0.0009036600000000, 0.0004524600000000 ] - [ -0.0003831800000000, 0.0005503700000000, -0.0027948800000000 ] - [ -0.0006645600000000, 0.0007417600000000, -0.0029224500000000 ] - [ 0.0013727600000000, -0.0013481400000000, 0.0069986800000000 ] - [ 0.0013972000000000, -0.0011638700000000, 0.0072786000000000 ] - [ -0.0016198800000000, 0.0026147200000000, -0.0017332200000000 ] - [ -0.0017419200000000, 0.0025886500000000, -0.0018215700000000 ] - [ -0.0014263100000000, 0.0130800100000000, -0.0051527800000000 ] - [ -0.0015686300000000, 0.0128384200000000, -0.0052680700000000 ] - [ 0.0002170500000000, -0.0088893300000000, 0.0054400300000000 ] - [ 0.0000847000000000, -0.0087154100000000, 0.0054316600000000 ] - [ -0.0004241200000000, -0.0005323100000000, -0.0022828200000000 ] - [ -0.0004945300000000, -0.0007764300000000, -0.0022700500000000 ] - [ 0.0007729400000000, -0.0017788700000000, 0.0022125500000000 ] - [ 0.0006053600000000, -0.0015391400000000, 0.0021437300000000 ] - [ 0.0001513800000000, -0.0089164000000000, -0.0052404300000000 ] - [ -0.0002168500000000, -0.0088620900000000, -0.0053620000000000 ] - [ 0.0011822800000000, 0.0129135500000000, 0.0055761800000000 ] - [ 0.0014405000000000, 0.0128728000000000, 0.0052786200000000 ] - [ 0.0021339900000000, 0.0017269800000000, 0.0030055100000000 ] - [ 0.0013982200000000, 0.0020976200000000, 0.0019955400000000 ] - [ -0.0013147100000000, -0.0006468200000000, -0.0072806600000000 ] - [ -0.0014404600000000, -0.0008312900000000, -0.0072647300000000 ] - [ 0.0005247300000000, 0.0010464400000000, 0.0028741800000000 ] - [ 0.0005046900000000, 0.0012161000000000, 0.0027472500000000 ] - [ 0.0008803800000000, -0.0002153000000000, -0.0029107700000000 ] - [ 0.0005330600000000, -0.0010968700000000, -0.0007145200000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004575900000000, -0.0042937400000000, -0.0001770500000000 ] - [ 0.0001896200000000, -0.0027487000000000, 0.0004501400000000 ] - [ -0.0003758800000000, 0.0006707300000000, -0.0036505000000000 ] - [ -0.0006862700000000, -0.0002421900000000, -0.0036148400000000 ] - [ -0.0000886100000000, -0.0028532100000000, 0.0029068900000000 ] - [ 0.0009778600000000, -0.0021818500000000, 0.0036424800000000 ] - [ 0.0001816700000000, -0.0019000000000000, -0.0002235600000000 ] - [ -0.0010986400000000, -0.0022188600000000, -0.0000596200000000 ] - [ 0.0007057700000000, 0.0029605600000000, -0.0001742400000000 ] - [ 0.0003586600000000, 0.0027213200000000, 0.0003552600000000 ] - [ -0.0007178500000000, -0.0005600500000000, -0.0031613800000000 ] - [ -0.0006738700000000, 0.0003175500000000, -0.0034845200000000 ] - [ 0.0005815700000000, 0.0014427800000000, 0.0036733100000000 ] - [ 0.0006270300000000, 0.0013255400000000, 0.0036877100000000 ] - [ 0.0002589100000000, 0.0027104100000000, -0.0007661400000000 ] - [ -0.0010547600000000, 0.0028875400000000, -0.0010542800000000 ] - [ 0.0087714200000000, -0.0177043400000000, 0.0048729500000000 ] - [ 0.0054978100000000, 0.0060062800000000, 0.0076822500000000 ] - [ -0.0065868300000000, 0.0076841000000000, -0.0076093700000000 ] - [ -0.0049283900000000, 0.0077826600000000, -0.0076894000000000 ] - [ 0.0055272500000000, -0.0055568800000000, 0.0077735500000000 ] - [ 0.0055621300000000, -0.0060270900000000, 0.0077753400000000 ] - [ -0.0059427700000000, -0.0072818400000000, -0.0068214400000000 ] - [ -0.0049834500000000, -0.0067965600000000, -0.0076156800000000 ] - [ 0.0012875000000000, 0.0004794900000000, -0.0009773200000000 ] - [ -0.0007232700000000, 0.0012343900000000, 0.0006255500000000 ] - [ -0.0007067900000000, -0.0013917100000000, -0.0028825000000000 ] - [ -0.0003523000000000, -0.0010380500000000, -0.0030269600000000 ] - [ 0.0015210800000000, 0.0004500600000000, 0.0072686800000000 ] - [ 0.0013005800000000, 0.0008613200000000, 0.0071560000000000 ] - [ -0.0018193700000000, -0.0020961800000000, -0.0020798600000000 ] - [ 0.0006311800000000, -0.0022203500000000, -0.0013395800000000 ] - [ -0.0026312800000000, -0.0140002800000000, -0.0050971200000000 ] - [ -0.0011959300000000, -0.0128673900000000, -0.0052930300000000 ] - [ -0.0000789100000000, 0.0089195000000000, 0.0054650000000000 ] - [ 0.0023093200000000, 0.0059696800000000, 0.0057259500000000 ] - [ -0.0067451000000000, 0.0444067100000000, 0.0035193700000000 ] - [ -0.0005547700000000, 0.0015103400000000, -0.0021715600000000 ] - [ 0.0003394900000000, 0.0002796600000000, 0.0022884800000000 ] - [ 0.0005929700000000, 0.0002188400000000, 0.0022834800000000 ] - [ -0.0025424700000000, 0.0057576300000000, -0.0044109200000000 ] - [ -0.0000067500000000, 0.0089125100000000, -0.0054211800000000 ] - [ 0.0042194900000000, -0.0180910000000000, 0.0066077400000000 ] - [ 0.0013801700000000, -0.0127556300000000, 0.0052895400000000 ] - [ 0.0016803700000000, -0.0026987300000000, 0.0017403000000000 ] - [ 0.0018701000000000, -0.0025413500000000, 0.0018961900000000 ] - [ -0.0038269300000000, -0.0016996200000000, -0.0110411100000000 ] - [ -0.0012324400000000, 0.0011434100000000, -0.0072222300000000 ] - [ 0.0004223300000000, -0.0006010000000000, 0.0029341500000000 ] - [ 0.0016996600000000, -0.0008210100000000, 0.0014741400000000 ] - [ 0.0006085500000000, 0.0008074900000000, -0.0007354100000000 ] - [ 0.0006660500000000, 0.0009237300000000, -0.0006184500000000 ] - [ -0.0004526100000000, -0.0012618600000000, 0.0009563500000000 ] - [ -0.0007299700000000, -0.0011681600000000, 0.0007437300000000 ] - [ -0.0006223200000000, 0.0011921700000000, -0.0029724600000000 ] - [ -0.0003470300000000, 0.0010026800000000, -0.0028509600000000 ] - [ 0.0013965400000000, -0.0006517900000000, 0.0074611200000000 ] - [ 0.0013731700000000, -0.0008374000000000, 0.0071881300000000 ] - [ -0.0016230200000000, 0.0020826200000000, -0.0020219400000000 ] - [ -0.0015015400000000, 0.0021083300000000, -0.0019327200000000 ] - [ -0.0014462900000000, 0.0125752200000000, -0.0054056300000000 ] - [ -0.0013040700000000, 0.0128167900000000, -0.0052923300000000 ] - [ 0.0000085100000000, -0.0089640100000000, 0.0054565100000000 ] - [ 0.0001409700000000, -0.0091369900000000, 0.0054636400000000 ] - [ -0.0006504100000000, -0.0016278500000000, -0.0021605000000000 ] - [ -0.0005796900000000, -0.0013829100000000, -0.0021732500000000 ] - [ 0.0003022100000000, -0.0003878000000000, 0.0022305400000000 ] - [ 0.0004692500000000, -0.0006248500000000, 0.0022994700000000 ] - [ -0.0003797900000000, -0.0089327200000000, -0.0056591800000000 ] - [ -0.0000093300000000, -0.0089867800000000, -0.0055342700000000 ] - [ 0.0016949100000000, 0.0127477000000000, 0.0049808500000000 ] - [ 0.0014331700000000, 0.0127862300000000, 0.0052811100000000 ] - [ 0.0011190500000000, 0.0029756700000000, 0.0007651200000000 ] - [ 0.0018439600000000, 0.0025995000000000, 0.0017599500000000 ] - [ -0.0014534500000000, -0.0013533000000000, -0.0071847600000000 ] - [ -0.0013292600000000, -0.0011682400000000, -0.0072006500000000 ] - [ 0.0004825800000000, 0.0006969200000000, 0.0028936900000000 ] - [ 0.0005033400000000, 0.0005287300000000, 0.0030171800000000 ] - [ 0.0003233200000000, -0.0018479600000000, 0.0016951800000000 ] - [ 0.0006653200000000, -0.0009765500000000, -0.0004791900000000 ]- atom: 37 displacement: [ -0.0001618829132868, 0.0000000000000000, 0.0099986896102632 ] forces: - [ 0.0007730800000000, -0.0013827000000000, 0.0018023700000000 ] - [ 0.0005410600000000, -0.0027055800000000, 0.0005088000000000 ] - [ -0.0005507700000000, -0.0009068200000000, -0.0035477200000000 ] - [ -0.0005791600000000, -0.0008013600000000, -0.0035797700000000 ] - [ 0.0032396700000000, -0.0005425400000000, 0.0053633800000000 ] - [ 0.0007841600000000, -0.0005556700000000, 0.0038017400000000 ] - [ -0.0007152300000000, -0.0031303200000000, -0.0004289200000000 ] - [ -0.0003768500000000, -0.0028329600000000, -0.0004562600000000 ] - [ 0.0006158300000000, 0.0027963200000000, 0.0003424600000000 ] - [ 0.0004440700000000, 0.0027060700000000, 0.0003687700000000 ] - [ -0.0002734500000000, 0.0010150900000000, -0.0044092100000000 ] - [ -0.0006534000000000, 0.0008071400000000, -0.0037279900000000 ] - [ 0.0005937300000000, 0.0006642300000000, 0.0035561300000000 ] - [ 0.0005155000000000, 0.0006652100000000, 0.0035717600000000 ] - [ -0.0003615700000000, 0.0027726100000000, -0.0004361600000000 ] - [ -0.0005679800000000, 0.0028319100000000, -0.0004722200000000 ] - [ 0.0055941000000000, 0.0091129600000000, 0.0093094300000000 ] - [ 0.0055185400000000, 0.0064487500000000, 0.0079701000000000 ] - [ -0.0056237700000000, 0.0064483400000000, -0.0077027600000000 ] - [ -0.0057081800000000, 0.0063434000000000, -0.0077215800000000 ] - [ 0.0057068200000000, -0.0065127100000000, 0.0076494200000000 ] - [ 0.0055641900000000, -0.0064945500000000, 0.0077427600000000 ] - [ -0.0056583100000000, -0.0062631300000000, -0.0085346300000000 ] - [ -0.0062001300000000, -0.0066222600000000, -0.0080593400000000 ] - [ -0.0021864900000000, 0.0018388300000000, 0.0015546700000000 ] - [ -0.0005113900000000, 0.0010251600000000, 0.0005251100000000 ] - [ -0.0003880800000000, -0.0007239000000000, -0.0029563300000000 ] - [ -0.0005066200000000, -0.0008668500000000, -0.0029173500000000 ] - [ 0.0012642100000000, 0.0011339500000000, 0.0071395100000000 ] - [ 0.0014023300000000, 0.0010120500000000, 0.0072151200000000 ] - [ -0.0016610500000000, -0.0022777200000000, -0.0020290800000000 ] - [ -0.0009648000000000, -0.0029850500000000, -0.0018372800000000 ] - [ -0.0013921200000000, -0.0127786600000000, -0.0053247200000000 ] - [ -0.0014122000000000, -0.0128466900000000, -0.0053071300000000 ] - [ 0.0001510400000000, 0.0089305700000000, 0.0054068600000000 ] - [ -0.0001145700000000, 0.0092476500000000, 0.0055006200000000 ] - [ -0.0051581200000000, -0.0047389500000000, -0.0133791600000000 ] - [ -0.0004826000000000, 0.0010381200000000, -0.0022705300000000 ] - [ 0.0005200400000000, 0.0011606700000000, 0.0022014600000000 ] - [ 0.0004929800000000, 0.0011506500000000, 0.0022394900000000 ] - [ -0.0005776700000000, 0.0082184700000000, -0.0055275400000000 ] - [ -0.0000667000000000, 0.0087748100000000, -0.0055040100000000 ] - [ 0.0019979100000000, -0.0142573900000000, 0.0052820800000000 ] - [ 0.0014772900000000, -0.0128356400000000, 0.0052742500000000 ] - [ 0.0015946500000000, -0.0023217800000000, 0.0018713900000000 ] - [ 0.0016413000000000, -0.0023638900000000, 0.0019019200000000 ] - [ 0.0001561900000000, 0.0042915300000000, -0.0051326400000000 ] - [ -0.0013945200000000, 0.0009681900000000, -0.0072604200000000 ] - [ 0.0005978200000000, -0.0008298800000000, 0.0028561300000000 ] - [ 0.0000251800000000, -0.0002768900000000, 0.0031865600000000 ] - [ 0.0005569400000000, 0.0010997400000000, -0.0005536700000000 ] - [ 0.0005979400000000, 0.0010564200000000, -0.0005830200000000 ] - [ -0.0006126800000000, -0.0010224600000000, 0.0006266200000000 ] - [ -0.0005779000000000, -0.0010248800000000, 0.0006158600000000 ] - [ -0.0004451300000000, 0.0008569400000000, -0.0025927700000000 ] - [ -0.0004686100000000, 0.0008023700000000, -0.0026632800000000 ] - [ 0.0015026700000000, -0.0011138300000000, 0.0076443500000000 ] - [ 0.0014405400000000, -0.0010153900000000, 0.0073044300000000 ] - [ -0.0015964400000000, 0.0024205700000000, -0.0018037500000000 ] - [ -0.0016335000000000, 0.0023917000000000, -0.0018544000000000 ] - [ -0.0015392700000000, 0.0129186800000000, -0.0050605500000000 ] - [ -0.0014318600000000, 0.0128182800000000, -0.0052606900000000 ] - [ 0.0001359700000000, -0.0089143000000000, 0.0054868300000000 ] - [ 0.0001368400000000, -0.0089102400000000, 0.0055879800000000 ] - [ -0.0005380800000000, -0.0010259900000000, -0.0022190200000000 ] - [ -0.0005161400000000, -0.0010372700000000, -0.0022195500000000 ] - [ 0.0005380500000000, -0.0011049300000000, 0.0022775500000000 ] - [ 0.0006025400000000, -0.0011688200000000, 0.0022448400000000 ] - [ -0.0000652000000000, -0.0088679200000000, -0.0053279600000000 ] - [ -0.0001487900000000, -0.0089074700000000, -0.0053755900000000 ] - [ 0.0013296700000000, 0.0128182900000000, 0.0054246000000000 ] - [ 0.0015085700000000, 0.0129020700000000, 0.0052897800000000 ] - [ 0.0029134500000000, 0.0025005800000000, 0.0048258900000000 ] - [ 0.0016020000000000, 0.0023131300000000, 0.0019619300000000 ] - [ -0.0013984800000000, -0.0009655700000000, -0.0072084900000000 ] - [ -0.0013682900000000, -0.0009777800000000, -0.0072290900000000 ] - [ 0.0005017600000000, 0.0008959600000000, 0.0028845700000000 ] - [ 0.0004890200000000, 0.0008890500000000, 0.0028957300000000 ] - [ 0.0007186400000000, -0.0021126900000000, -0.0001236700000000 ] - [ 0.0006398100000000, -0.0010630000000000, -0.0006150100000000 ]- atom: 37 displacement: [ 0.0001618829132868, 0.0000000000000000, -0.0099986896102632 ] forces: - [ 0.0002225100000000, -0.0040392700000000, -0.0009595000000000 ] - [ 0.0004477700000000, -0.0026704200000000, 0.0003446300000000 ] - [ -0.0005804400000000, -0.0006167900000000, -0.0036729100000000 ] - [ -0.0005566900000000, -0.0007244800000000, -0.0036416900000000 ] - [ -0.0020690200000000, -0.0009904900000000, 0.0018530700000000 ] - [ 0.0003532000000000, -0.0009713600000000, 0.0034196900000000 ] - [ -0.0002783300000000, -0.0022420600000000, -0.0004247000000000 ] - [ -0.0006140300000000, -0.0025390600000000, -0.0003940200000000 ] - [ 0.0003754200000000, 0.0025756700000000, 0.0005138800000000 ] - [ 0.0005504500000000, 0.0026639000000000, 0.0004916300000000 ] - [ -0.0008612700000000, 0.0005105200000000, -0.0028066300000000 ] - [ -0.0004788600000000, 0.0007203800000000, -0.0034890900000000 ] - [ 0.0005406700000000, 0.0008611700000000, 0.0036641600000000 ] - [ 0.0006186700000000, 0.0008659900000000, 0.0036449500000000 ] - [ -0.0006362300000000, 0.0026021700000000, -0.0004244400000000 ] - [ -0.0004339100000000, 0.0025372800000000, -0.0003887400000000 ] - [ 0.0056578000000000, 0.0036733600000000, 0.0061755300000000 ] - [ 0.0057107000000000, 0.0064382000000000, 0.0075553800000000 ] - [ -0.0056068500000000, 0.0064418700000000, -0.0078154300000000 ] - [ -0.0055123600000000, 0.0065568200000000, -0.0077997600000000 ] - [ 0.0055281400000000, -0.0063723400000000, 0.0078790100000000 ] - [ 0.0056622200000000, -0.0063917500000000, 0.0077858700000000 ] - [ -0.0055765200000000, -0.0066327500000000, -0.0069757000000000 ] - [ -0.0050315900000000, -0.0062647400000000, -0.0074697100000000 ] - [ 0.0010054100000000, 0.0002312100000000, -0.0003813500000000 ] - [ -0.0006893200000000, 0.0010557500000000, 0.0006584800000000 ] - [ -0.0006210200000000, -0.0010343200000000, -0.0028158000000000 ] - [ -0.0004997100000000, -0.0008885700000000, -0.0028565700000000 ] - [ 0.0015111200000000, 0.0008485200000000, 0.0073254200000000 ] - [ 0.0013698600000000, 0.0009719000000000, 0.0072484100000000 ] - [ -0.0015761000000000, -0.0024275800000000, -0.0017169000000000 ] - [ -0.0022664300000000, -0.0017177700000000, -0.0019053900000000 ] - [ -0.0014998400000000, -0.0128887600000000, -0.0052344500000000 ] - [ -0.0014748200000000, -0.0128135200000000, -0.0052530600000000 ] - [ 0.0000765800000000, 0.0089222200000000, 0.0054860300000000 ] - [ 0.0003525200000000, 0.0085935600000000, 0.0053969300000000 ] - [ 0.0040164700000000, 0.0070297200000000, 0.0090058400000000 ] - [ -0.0005913700000000, 0.0011382500000000, -0.0021700600000000 ] - [ 0.0005521200000000, 0.0010178700000000, 0.0022388400000000 ] - [ 0.0005797100000000, 0.0010258400000000, 0.0022013000000000 ] - [ 0.0003456300000000, 0.0096282500000000, -0.0053664100000000 ] - [ -0.0001634600000000, 0.0090747700000000, -0.0053883100000000 ] - [ 0.0008931200000000, -0.0114047500000000, 0.0052746800000000 ] - [ 0.0014106900000000, -0.0128282400000000, 0.0052864900000000 ] - [ 0.0016375500000000, -0.0023803400000000, 0.0018762500000000 ] - [ 0.0015911800000000, -0.0023380400000000, 0.0018445300000000 ] - [ -0.0029027400000000, -0.0022574000000000, -0.0093079100000000 ] - [ -0.0013759600000000, 0.0010149900000000, -0.0072010300000000 ] - [ 0.0004068000000000, -0.0009282600000000, 0.0029178100000000 ] - [ 0.0009787700000000, -0.0014720100000000, 0.0025883100000000 ] - [ 0.0006442100000000, 0.0009811900000000, -0.0006323400000000 ] - [ 0.0006022300000000, 0.0010254400000000, -0.0006033000000000 ] - [ -0.0005863000000000, -0.0010595200000000, 0.0005509800000000 ] - [ -0.0006220800000000, -0.0010577100000000, 0.0005652000000000 ] - [ -0.0005627000000000, 0.0009000200000000, -0.0031835200000000 ] - [ -0.0005401000000000, 0.0009543200000000, -0.0031130000000000 ] - [ 0.0012758900000000, -0.0008705200000000, 0.0068281000000000 ] - [ 0.0013318200000000, -0.0009694400000000, 0.0071591500000000 ] - [ -0.0016406500000000, 0.0022851300000000, -0.0019433700000000 ] - [ -0.0016032300000000, 0.0023125600000000, -0.0018933700000000 ] - [ -0.0013463800000000, 0.0127405600000000, -0.0054985500000000 ] - [ -0.0014523500000000, 0.0128403400000000, -0.0053015200000000 ] - [ 0.0000903100000000, -0.0089395800000000, 0.0054048300000000 ] - [ 0.0000913900000000, -0.0089442600000000, 0.0053026600000000 ] - [ -0.0005327000000000, -0.0011493100000000, -0.0022207900000000 ] - [ -0.0005550000000000, -0.0011336800000000, -0.0022208700000000 ] - [ 0.0005323500000000, -0.0010756300000000, 0.0021627100000000 ] - [ 0.0004692200000000, -0.0010078600000000, 0.0021953200000000 ] - [ -0.0001637300000000, -0.0089836700000000, -0.0055644800000000 ] - [ -0.0000801900000000, -0.0089441000000000, -0.0055165500000000 ] - [ 0.0015604100000000, 0.0128441800000000, 0.0051348900000000 ] - [ 0.0013778400000000, 0.0127581700000000, 0.0052708700000000 ] - [ 0.0002925900000000, 0.0021967400000000, -0.0011522700000000 ] - [ 0.0016328300000000, 0.0023899500000000, 0.0017857500000000 ] - [ -0.0013704600000000, -0.0010163400000000, -0.0072511500000000 ] - [ -0.0014031700000000, -0.0010031600000000, -0.0072305800000000 ] - [ 0.0005027200000000, 0.0008622500000000, 0.0028930900000000 ] - [ 0.0005160800000000, 0.0008693100000000, 0.0028815600000000 ] - [ 0.0004811100000000, 0.0000484300000000, -0.0010622700000000 ] - [ 0.0005598100000000, -0.0010189300000000, -0.0005647200000000 ]