# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09b61cfb-2c0c-4af6-9418-6df8a243a282/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 KScAs2(HO4)2 / C2/c (15) / materials id 695800](https://mdr.nims.go.jp/datasets/cd79f998-8574-4ac6-8600-6ea4b466235e) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.256131790000000, -5.279918340000000, 0.049211280000000 ] # a - [ 4.256131790000000, 5.279918340000000, 0.049211280000000 ] # b - [ -3.187236940000000, 0.000000000000000, 8.577521870000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Sc # 3 coordinates: [ 0.145673020000000, 0.854326980000000, 0.750000000000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.854326980000000, 0.145673020000000, 0.250000000000000 ] mass: 44.955912 - symbol: As # 5 coordinates: [ 0.128328540000000, 0.315362840000000, 0.636547080000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.684637160000000, 0.871671460000000, 0.863452920000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.871671460000000, 0.684637160000000, 0.363452920000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.315362840000000, 0.128328540000000, 0.136547080000000 ] mass: 74.921600 - symbol: H # 9 coordinates: [ 0.290312070000000, 0.309299250000000, 0.442010340000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.690700750000000, 0.709687930000000, 0.057989660000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.709687930000000, 0.690700750000000, 0.557989660000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.309299250000000, 0.290312070000000, 0.942010340000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.097706350000000, 0.540557670000000, 0.733859660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.459442330000000, 0.902293650000000, 0.766140340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.902293650000000, 0.459442330000000, 0.266140340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.540557670000000, 0.097706350000000, 0.233859660000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.181675660000000, 0.180891900000000, 0.769585940000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.819108100000000, 0.818324340000000, 0.730414060000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.818324340000000, 0.819108100000000, 0.230414060000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.180891900000000, 0.181675660000000, 0.269585940000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.913134610000000, 0.186530930000000, 0.489766910000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.813469070000000, 0.086865390000000, 0.010233090000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.086865390000000, 0.813469070000000, 0.510233090000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.186530930000000, 0.913134610000000, 0.989766910000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.343100600000000, 0.360276680000000, 0.561473290000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.639723320000000, 0.656899400000000, 0.938526710000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.656899400000000, 0.639723320000000, 0.438526710000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.360276680000000, 0.343100600000000, 0.061473290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.116974996862595, -0.094698434294346, 0.043465587929401 ] # a* - [ 0.116974996862595, 0.094698434294346, 0.043465587929401 ] # b* - [ -0.001342226673589, 0.000000000000000, 0.116085044218498 ] # c*unit_cell: lattice: - [ 8.512263580000001, 0.000000000000000, 0.098422560000000 ] # a - [ 0.000000000000000, 10.559836680000000, 0.000000000000000 ] # b - [ -3.187236940000000, 0.000000000000000, 8.577521870000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Sc # 5 coordinates: [ 0.500000000000000, 0.354326980000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.645673020000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.854326980000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.145673020000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: As # 9 coordinates: [ 0.221845690000000, 0.093517150000000, 0.636547080000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.778154310000000, 0.093517150000000, 0.863452920000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.778154310000000, 0.906482850000000, 0.363452920000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.221845690000000, 0.906482850000000, 0.136547080000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.721845690000000, 0.593517150000000, 0.636547080000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 14 coordinates: [ 0.278154310000000, 0.593517150000000, 0.863452920000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 15 coordinates: [ 0.278154310000000, 0.406482850000000, 0.363452920000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 16 coordinates: [ 0.721845690000000, 0.406482850000000, 0.136547080000000 ] mass: 74.921600 reduced_to: 12 - symbol: H # 17 coordinates: [ 0.299805660000000, 0.009493590000000, 0.442010340000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.700194340000000, 0.009493590000000, 0.057989660000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.700194340000000, 0.990506410000000, 0.557989660000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.299805660000000, 0.990506410000000, 0.942010340000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.799805660000000, 0.509493590000000, 0.442010340000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.200194340000000, 0.509493590000000, 0.057989660000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 23 coordinates: [ 0.200194340000000, 0.490506410000000, 0.557989660000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.799805660000000, 0.490506410000000, 0.942010340000000 ] mass: 1.007940 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.319132010000000, 0.221425660000000, 0.733859660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.680867990000000, 0.221425660000000, 0.766140340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.680867990000000, 0.778574340000000, 0.266140340000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.319132010000000, 0.778574340000000, 0.233859660000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.181283780000000, 0.999608120000000, 0.769585940000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.818716220000000, 0.999608120000000, 0.730414060000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.818716220000000, 0.000391880000000, 0.230414060000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.181283780000000, 0.000391880000000, 0.269585940000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.549832770000000, 0.636698160000000, 0.489766910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.450167230000000, 0.636698160000000, 0.010233090000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.450167230000000, 0.363301840000000, 0.510233090000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.549832770000000, 0.363301840000000, 0.989766910000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.351688640000000, 0.008588040000000, 0.561473290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.648311360000000, 0.008588040000000, 0.938526710000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.648311360000000, 0.991411960000000, 0.438526710000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.351688640000000, 0.991411960000000, 0.061473290000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.819132010000000, 0.721425660000000, 0.733859660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.180867990000000, 0.721425660000000, 0.766140340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.180867990000000, 0.278574340000000, 0.266140340000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.819132010000000, 0.278574340000000, 0.233859660000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.681283780000000, 0.499608120000000, 0.769585940000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.318716220000000, 0.499608120000000, 0.730414060000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.318716220000000, 0.500391880000000, 0.230414060000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.681283780000000, 0.500391880000000, 0.269585940000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.049832770000000, 0.136698160000000, 0.489766910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.950167230000000, 0.136698160000000, 0.010233090000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.950167230000000, 0.863301840000000, 0.510233090000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.049832770000000, 0.863301840000000, 0.989766910000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.851688640000000, 0.508588040000000, 0.561473290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.148311360000000, 0.508588040000000, 0.938526710000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.148311360000000, 0.491411960000000, 0.438526710000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.851688640000000, 0.491411960000000, 0.061473290000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 17.024527160000002, 0.000000000000000, 0.196845120000000 ] # a - [ 0.000000000000000, 10.559836680000000, 0.000000000000000 ] # b - [ -3.187236940000000, 0.000000000000000, 8.577521870000000 ] # c points: - symbol: K # 1 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: Sc # 9 coordinates: [ 0.250000000000000, 0.354326980000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 10 coordinates: [ 0.750000000000000, 0.354326980000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 11 coordinates: [ 0.250000000000000, 0.645673020000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 11 - symbol: Sc # 12 coordinates: [ 0.750000000000000, 0.645673020000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 11 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.854326980000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 14 coordinates: [ 0.500000000000000, 0.854326980000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.145673020000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 11 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.145673020000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 11 - symbol: As # 17 coordinates: [ 0.110922845000000, 0.093517150000000, 0.636547080000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.610922845000000, 0.093517150000000, 0.636547080000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.389077155000000, 0.093517150000000, 0.863452920000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.889077155000000, 0.093517150000000, 0.863452920000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.389077155000000, 0.906482850000000, 0.363452920000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.889077155000000, 0.906482850000000, 0.363452920000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.110922845000000, 0.906482850000000, 0.136547080000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.610922845000000, 0.906482850000000, 0.136547080000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 25 coordinates: [ 0.360922845000000, 0.593517150000000, 0.636547080000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 26 coordinates: [ 0.860922845000000, 0.593517150000000, 0.636547080000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 27 coordinates: [ 0.139077155000000, 0.593517150000000, 0.863452920000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 28 coordinates: [ 0.639077155000000, 0.593517150000000, 0.863452920000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 29 coordinates: [ 0.139077155000000, 0.406482850000000, 0.363452920000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 30 coordinates: [ 0.639077155000000, 0.406482850000000, 0.363452920000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 31 coordinates: [ 0.360922845000000, 0.406482850000000, 0.136547080000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 32 coordinates: [ 0.860922845000000, 0.406482850000000, 0.136547080000000 ] mass: 74.921600 reduced_to: 23 - symbol: H # 33 coordinates: [ 0.149902830000000, 0.009493590000000, 0.442010340000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.649902830000000, 0.009493590000000, 0.442010340000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.350097170000000, 0.009493590000000, 0.057989660000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.850097170000000, 0.009493590000000, 0.057989660000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.350097170000000, 0.990506410000000, 0.557989660000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.850097170000000, 0.990506410000000, 0.557989660000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.149902830000000, 0.990506410000000, 0.942010340000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.649902830000000, 0.990506410000000, 0.942010340000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.399902830000000, 0.509493590000000, 0.442010340000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 42 coordinates: [ 0.899902830000000, 0.509493590000000, 0.442010340000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 43 coordinates: [ 0.100097170000000, 0.509493590000000, 0.057989660000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 44 coordinates: [ 0.600097170000000, 0.509493590000000, 0.057989660000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 45 coordinates: [ 0.100097170000000, 0.490506410000000, 0.557989660000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 46 coordinates: [ 0.600097170000000, 0.490506410000000, 0.557989660000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 47 coordinates: [ 0.399902830000000, 0.490506410000000, 0.942010340000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 48 coordinates: [ 0.899902830000000, 0.490506410000000, 0.942010340000000 ] mass: 1.007940 reduced_to: 39 - symbol: O # 49 coordinates: [ 0.159566005000000, 0.221425660000000, 0.733859660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.659566005000000, 0.221425660000000, 0.733859660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.340433995000000, 0.221425660000000, 0.766140340000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.840433995000000, 0.221425660000000, 0.766140340000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.340433995000000, 0.778574340000000, 0.266140340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.840433995000000, 0.778574340000000, 0.266140340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.159566005000000, 0.778574340000000, 0.233859660000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.659566005000000, 0.778574340000000, 0.233859660000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.090641890000000, 0.999608120000000, 0.769585940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.590641890000000, 0.999608120000000, 0.769585940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.409358110000000, 0.999608120000000, 0.730414060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.909358110000000, 0.999608120000000, 0.730414060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.409358110000000, 0.000391880000000, 0.230414060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.909358110000000, 0.000391880000000, 0.230414060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.090641890000000, 0.000391880000000, 0.269585940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.590641890000000, 0.000391880000000, 0.269585940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.274916385000000, 0.636698160000000, 0.489766910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.774916385000000, 0.636698160000000, 0.489766910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.225083615000000, 0.636698160000000, 0.010233090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.725083615000000, 0.636698160000000, 0.010233090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.225083615000000, 0.363301840000000, 0.510233090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.725083615000000, 0.363301840000000, 0.510233090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.274916385000000, 0.363301840000000, 0.989766910000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.774916385000000, 0.363301840000000, 0.989766910000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.175844320000000, 0.008588040000000, 0.561473290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.675844320000000, 0.008588040000000, 0.561473290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.324155680000000, 0.008588040000000, 0.938526710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.824155680000000, 0.008588040000000, 0.938526710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.324155680000000, 0.991411960000000, 0.438526710000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.824155680000000, 0.991411960000000, 0.438526710000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.175844320000000, 0.991411960000000, 0.061473290000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.675844320000000, 0.991411960000000, 0.061473290000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.409566005000000, 0.721425660000000, 0.733859660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.909566005000000, 0.721425660000000, 0.733859660000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.090433995000000, 0.721425660000000, 0.766140340000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.590433995000000, 0.721425660000000, 0.766140340000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 85 coordinates: [ 0.090433995000000, 0.278574340000000, 0.266140340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.590433995000000, 0.278574340000000, 0.266140340000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.409566005000000, 0.278574340000000, 0.233859660000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.909566005000000, 0.278574340000000, 0.233859660000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 89 coordinates: [ 0.340641890000000, 0.499608120000000, 0.769585940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.840641890000000, 0.499608120000000, 0.769585940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.159358110000000, 0.499608120000000, 0.730414060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.659358110000000, 0.499608120000000, 0.730414060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 93 coordinates: [ 0.159358110000000, 0.500391880000000, 0.230414060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.659358110000000, 0.500391880000000, 0.230414060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.340641890000000, 0.500391880000000, 0.269585940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.840641890000000, 0.500391880000000, 0.269585940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 97 coordinates: [ 0.024916385000000, 0.136698160000000, 0.489766910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.524916385000000, 0.136698160000000, 0.489766910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.475083615000000, 0.136698160000000, 0.010233090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 100 coordinates: [ 0.975083615000000, 0.136698160000000, 0.010233090000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 101 coordinates: [ 0.475083615000000, 0.863301840000000, 0.510233090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.975083615000000, 0.863301840000000, 0.510233090000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.024916385000000, 0.863301840000000, 0.989766910000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 104 coordinates: [ 0.524916385000000, 0.863301840000000, 0.989766910000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 105 coordinates: [ 0.425844320000000, 0.508588040000000, 0.561473290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.925844320000000, 0.508588040000000, 0.561473290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.074155680000000, 0.508588040000000, 0.938526710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 108 coordinates: [ 0.574155680000000, 0.508588040000000, 0.938526710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 109 coordinates: [ 0.074155680000000, 0.491411960000000, 0.438526710000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.574155680000000, 0.491411960000000, 0.438526710000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.425844320000000, 0.491411960000000, 0.061473290000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 112 coordinates: [ 0.925844320000000, 0.491411960000000, 0.061473290000000 ] mass: 15.999400 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ -0.0205606000000000, -0.0008157600000000, 0.0135873100000000 ] - [ 0.0005824400000000, 0.0000669500000000, 0.0000446300000000 ] - [ 0.0001350100000000, -0.0000069300000000, 0.0005589500000000 ] - [ 0.0001387100000000, -0.0000067000000000, 0.0005577000000000 ] - [ 0.0000862200000000, 0.0000983100000000, -0.0000142600000000 ] - [ 0.0000885200000000, 0.0000995300000000, -0.0000143700000000 ] - [ -0.0004095100000000, 0.0000489600000000, -0.0002524800000000 ] - [ 0.0003734500000000, -0.0000488300000000, 0.0001298600000000 ] - [ 0.0035687800000000, 0.0023578500000000, -0.0071578400000000 ] - [ 0.0023343500000000, -0.0011720800000000, 0.0011501100000000 ] - [ -0.0022316100000000, 0.0010514000000000, -0.0003466000000000 ] - [ 0.0012882300000000, 0.0000383900000000, 0.0005682700000000 ] - [ -0.0022097700000000, 0.0005049500000000, -0.0003383700000000 ] - [ 0.0012834500000000, -0.0005111100000000, 0.0005684800000000 ] - [ 0.0035515200000000, 0.0028805400000000, -0.0070916200000000 ] - [ 0.0023415500000000, -0.0006318000000000, 0.0011532400000000 ] - [ -0.0042545000000000, -0.0044179000000000, -0.0049876300000000 ] - [ 0.0011083700000000, -0.0003432500000000, 0.0006435100000000 ] - [ 0.0024372000000000, -0.0015478200000000, -0.0000210700000000 ] - [ 0.0051065700000000, 0.0023005100000000, 0.0048754800000000 ] - [ 0.0006583900000000, 0.0000195900000000, 0.0009559100000000 ] - [ 0.0004102400000000, 0.0015669700000000, -0.0002366800000000 ] - [ -0.0045006300000000, 0.0023279800000000, -0.0000457900000000 ] - [ 0.0008665200000000, 0.0004133900000000, 0.0000586000000000 ] - [ -0.0003290600000000, 0.0000918800000000, -0.0008140500000000 ] - [ -0.0000652300000000, -0.0014546500000000, 0.0003806800000000 ] - [ -0.0037990800000000, 0.0008269600000000, 0.0005379600000000 ] - [ 0.0015979400000000, -0.0010678200000000, 0.0006317100000000 ] - [ -0.0035105200000000, -0.0029434700000000, -0.0044336500000000 ] - [ 0.0018511400000000, 0.0011364000000000, 0.0012139400000000 ] - [ 0.0044107400000000, 0.0038107100000000, 0.0043088500000000 ] - [ 0.0016976700000000, -0.0000656900000000, -0.0005858400000000 ] - [ -0.0009692800000000, -0.0001131500000000, -0.0010717500000000 ] - [ -0.0005337700000000, -0.0001381100000000, 0.0003237200000000 ] - [ 0.0010641000000000, -0.0005989700000000, 0.0004291100000000 ] - [ 0.0009243100000000, 0.0000518000000000, -0.0006951100000000 ] - [ 0.0006453100000000, 0.0001427200000000, -0.0000476900000000 ] - [ 0.0008108400000000, 0.0002243100000000, 0.0007574400000000 ] - [ -0.0016287700000000, -0.0010745600000000, -0.0004456300000000 ] - [ -0.0004817100000000, 0.0001469900000000, 0.0001810400000000 ] - [ -0.0005246700000000, -0.0000905600000000, 0.0008155800000000 ] - [ -0.0006898700000000, -0.0001717200000000, 0.0000042100000000 ] - [ -0.0002794700000000, -0.0014050400000000, -0.0005025700000000 ] - [ 0.0008541500000000, -0.0001678300000000, 0.0001307400000000 ] - [ 0.0003655700000000, 0.0002009400000000, -0.0011223700000000 ] - [ 0.0008019000000000, 0.0001770400000000, 0.0002722400000000 ] - [ -0.0004121000000000, 0.0003667500000000, -0.0006491500000000 ] - [ -0.0002738000000000, -0.0002799000000000, 0.0004772900000000 ] - [ 0.0042868300000000, 0.0004953600000000, -0.0019755600000000 ] - [ -0.0011475400000000, -0.0011717600000000, -0.0003326700000000 ] - [ -0.0007447800000000, -0.0000353500000000, 0.0002967600000000 ] - [ -0.0018718000000000, 0.0002478300000000, -0.0015199800000000 ] - [ 0.0004154900000000, 0.0007376200000000, -0.0001544500000000 ] - [ -0.0002249200000000, 0.0001466300000000, -0.0001474100000000 ] - [ 0.0010020400000000, 0.0000499700000000, 0.0002006000000000 ] - [ -0.0008168300000000, 0.0010466600000000, -0.0001389300000000 ] - [ 0.0028158100000000, 0.0018828700000000, -0.0005382300000000 ] - [ -0.0000779900000000, 0.0004008200000000, -0.0011269100000000 ] - [ -0.0012073200000000, 0.0011941000000000, 0.0011452900000000 ] - [ -0.0001887900000000, -0.0008837200000000, -0.0005197900000000 ] - [ -0.0009088900000000, -0.0002463800000000, 0.0003748400000000 ] - [ -0.0009324400000000, -0.0013427900000000, 0.0017411800000000 ] - [ 0.0019569500000000, -0.0023848400000000, -0.0001430500000000 ] - [ -0.0001899100000000, -0.0002239800000000, -0.0011133800000000 ] - [ 0.0007140900000000, -0.0004381900000000, 0.0012437900000000 ] - [ 0.0000045500000000, -0.0000769500000000, 0.0003996600000000 ] - [ 0.0010428900000000, -0.0005412300000000, -0.0002804800000000 ] - [ -0.0008972000000000, -0.0002292900000000, -0.0012808800000000 ] - [ 0.0009687000000000, 0.0001082600000000, 0.0020403500000000 ] - [ -0.0010023000000000, 0.0003764000000000, -0.0017835600000000 ] - [ 0.0016249800000000, -0.0000555700000000, 0.0007298500000000 ] - [ -0.0003919400000000, 0.0003175100000000, 0.0004544900000000 ] - [ -0.0001519800000000, 0.0009941800000000, 0.0003485000000000 ] - [ -0.0009562000000000, 0.0003596600000000, -0.0012032400000000 ] - [ -0.0005265800000000, 0.0008951500000000, 0.0010195600000000 ] - [ -0.0010438800000000, -0.0006594400000000, 0.0009277400000000 ] - [ 0.0004569100000000, -0.0000845200000000, 0.0007797200000000 ] - [ 0.0003989300000000, -0.0005514200000000, 0.0005040900000000 ] - [ 0.0018487200000000, -0.0008090500000000, -0.0012465600000000 ] - [ -0.0009684000000000, -0.0004135600000000, -0.0009669300000000 ] - [ -0.0005230400000000, -0.0009600900000000, 0.0000932100000000 ] - [ 0.0001069200000000, -0.0003741300000000, 0.0000844100000000 ] - [ 0.0013049400000000, -0.0010533800000000, -0.0000443200000000 ] - [ -0.0005136500000000, -0.0000647900000000, -0.0003785100000000 ] - [ 0.0045223700000000, 0.0016137900000000, -0.0020871000000000 ] - [ -0.0008484700000000, -0.0000689600000000, -0.0005755000000000 ] - [ -0.0021858500000000, 0.0013552000000000, -0.0012846500000000 ] - [ -0.0010477300000000, 0.0010780700000000, 0.0005306800000000 ] - [ 0.0001317100000000, -0.0000341500000000, -0.0001409000000000 ] - [ 0.0001519500000000, 0.0010599100000000, -0.0015076800000000 ] - [ 0.0009066300000000, -0.0010765900000000, 0.0017448700000000 ] - [ -0.0012512600000000, 0.0010854100000000, 0.0007720700000000 ] - [ 0.0017548500000000, 0.0005838400000000, 0.0013564300000000 ] - [ -0.0011394000000000, -0.0009087200000000, 0.0007565300000000 ] - [ 0.0008796300000000, -0.0022065400000000, -0.0024141500000000 ] - [ -0.0001427600000000, -0.0001201700000000, -0.0007471400000000 ] - [ 0.0016558300000000, -0.0003534400000000, 0.0037229400000000 ] - [ -0.0003136100000000, -0.0000864500000000, -0.0000950500000000 ] - [ -0.0010813300000000, -0.0001445200000000, -0.0012354200000000 ] - [ 0.0006977400000000, -0.0006253000000000, -0.0009660200000000 ] - [ -0.0006830400000000, 0.0003877200000000, -0.0012922400000000 ] - [ 0.0000229500000000, 0.0000255500000000, -0.0004507400000000 ] - [ 0.0017251200000000, -0.0000764400000000, 0.0014091400000000 ] - [ -0.0002074500000000, 0.0002346000000000, 0.0004111200000000 ] - [ -0.0005679600000000, 0.0001415700000000, -0.0013558400000000 ] - [ -0.0005119400000000, 0.0006066000000000, -0.0010745200000000 ] - [ 0.0028260400000000, -0.0000932400000000, 0.0006024500000000 ] - [ -0.0000021200000000, 0.0002789800000000, 0.0008874400000000 ] - [ 0.0008115300000000, 0.0003028000000000, 0.0022051800000000 ] - [ 0.0000105500000000, -0.0003337300000000, 0.0006524800000000 ] - [ -0.0020075700000000, -0.0013516900000000, -0.0009196600000000 ] - [ -0.0014880000000000, 0.0001951000000000, -0.0008359500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007845500000000, -0.0221958300000000, -0.0024083700000000 ] - [ 0.0000667900000000, -0.0000790500000000, 0.0000062400000000 ] - [ 0.0000059200000000, -0.0004338900000000, 0.0000004900000000 ] - [ 0.0000075900000000, -0.0004333300000000, 0.0000028400000000 ] - [ 0.0001006400000000, 0.0004915900000000, 0.0000092800000000 ] - [ 0.0000972000000000, 0.0004921600000000, 0.0000088000000000 ] - [ -0.0000462800000000, 0.0009316000000000, -0.0002410300000000 ] - [ 0.0000491000000000, 0.0000785800000000, 0.0000235000000000 ] - [ 0.0017739500000000, -0.0035491500000000, -0.0018787400000000 ] - [ 0.0002912800000000, -0.0010717600000000, -0.0000315400000000 ] - [ 0.0003218000000000, 0.0045835900000000, 0.0015664300000000 ] - [ 0.0002082300000000, 0.0007391800000000, -0.0000222900000000 ] - [ 0.0003126300000000, 0.0040373100000000, 0.0015511700000000 ] - [ 0.0002083700000000, 0.0001973300000000, -0.0000194900000000 ] - [ 0.0017802700000000, -0.0029720700000000, -0.0018906900000000 ] - [ 0.0002904800000000, -0.0005222300000000, -0.0000298500000000 ] - [ -0.0030615400000000, -0.0034398100000000, 0.0045787200000000 ] - [ -0.0001156700000000, -0.0008275300000000, -0.0001728400000000 ] - [ -0.0004794600000000, -0.0019509100000000, 0.0007957100000000 ] - [ 0.0031662600000000, -0.0009335800000000, 0.0022977300000000 ] - [ -0.0002199900000000, 0.0018166000000000, 0.0001311100000000 ] - [ 0.0009804400000000, 0.0013687800000000, 0.0005050200000000 ] - [ 0.0033594600000000, 0.0098431200000000, -0.0042199900000000 ] - [ -0.0001740400000000, 0.0008552300000000, -0.0002580800000000 ] - [ 0.0002500900000000, -0.0001107500000000, -0.0000634400000000 ] - [ -0.0009642600000000, 0.0003393900000000, -0.0004460400000000 ] - [ 0.0041045900000000, 0.0084370900000000, -0.0036768400000000 ] - [ 0.0005821700000000, -0.0006150200000000, 0.0003116300000000 ] - [ -0.0023423900000000, -0.0020217200000000, 0.0051637500000000 ] - [ 0.0006321700000000, 0.0006435200000000, 0.0004010300000000 ] - [ 0.0024301100000000, 0.0005239500000000, 0.0017069600000000 ] - [ -0.0012250200000000, -0.0004909200000000, 0.0002264600000000 ] - [ -0.0007276300000000, -0.0001898700000000, -0.0007987800000000 ] - [ -0.0006371100000000, -0.0001504000000000, 0.0000780400000000 ] - [ 0.0002180000000000, 0.0000226100000000, -0.0002575800000000 ] - [ 0.0008045400000000, -0.0000892800000000, -0.0001851400000000 ] - [ 0.0006490400000000, 0.0000873500000000, -0.0002314800000000 ] - [ 0.0007774700000000, 0.0001908600000000, 0.0004633900000000 ] - [ -0.0019069000000000, 0.0043703500000000, 0.0020275800000000 ] - [ -0.0006146100000000, 0.0001518900000000, 0.0000603600000000 ] - [ -0.0005578700000000, -0.0001247000000000, 0.0005154700000000 ] - [ -0.0006864300000000, -0.0002285100000000, -0.0001836200000000 ] - [ -0.0005922300000000, 0.0041233600000000, 0.0019982400000000 ] - [ 0.0007210600000000, -0.0001635900000000, 0.0000129600000000 ] - [ 0.0006066200000000, 0.0001235000000000, -0.0008591700000000 ] - [ 0.0006983700000000, 0.0001642600000000, 0.0000275200000000 ] - [ -0.0005313700000000, 0.0002244900000000, -0.0001344500000000 ] - [ -0.0011191500000000, 0.0003371400000000, -0.0002053100000000 ] - [ 0.0008187700000000, 0.0026935800000000, 0.0010962200000000 ] - [ -0.0002649000000000, -0.0004967100000000, 0.0000871700000000 ] - [ -0.0001691500000000, 0.0004772000000000, -0.0002301200000000 ] - [ -0.0005682300000000, 0.0005235000000000, -0.0008174900000000 ] - [ -0.0001271500000000, -0.0005417000000000, -0.0002752900000000 ] - [ -0.0002012700000000, 0.0000264800000000, -0.0002977000000000 ] - [ 0.0008550200000000, -0.0028837700000000, 0.0013488700000000 ] - [ -0.0002230500000000, 0.0004922900000000, 0.0001110200000000 ] - [ 0.0007287100000000, -0.0008134100000000, -0.0043604600000000 ] - [ 0.0004361800000000, 0.0006143400000000, -0.0009802700000000 ] - [ -0.0003427900000000, 0.0007414900000000, 0.0009543000000000 ] - [ -0.0011159100000000, 0.0002857400000000, 0.0002447800000000 ] - [ -0.0001970000000000, -0.0007721900000000, 0.0011974100000000 ] - [ -0.0009235900000000, -0.0007827000000000, 0.0010792500000000 ] - [ -0.0009330000000000, -0.0015701200000000, 0.0007011200000000 ] - [ 0.0004421500000000, -0.0005874300000000, -0.0009664300000000 ] - [ 0.0001180400000000, -0.0006431100000000, 0.0004704600000000 ] - [ 0.0004362900000000, -0.0004654100000000, 0.0009646700000000 ] - [ -0.0015744300000000, -0.0021439300000000, -0.0016690800000000 ] - [ -0.0004253100000000, -0.0003346700000000, -0.0009302400000000 ] - [ -0.0003805200000000, 0.0011034800000000, -0.0016427200000000 ] - [ -0.0004300800000000, 0.0003481400000000, -0.0009807600000000 ] - [ 0.0003626800000000, 0.0017117700000000, 0.0008548800000000 ] - [ 0.0005033400000000, 0.0005566900000000, 0.0009784100000000 ] - [ -0.0000298500000000, 0.0006705400000000, -0.0008094500000000 ] - [ -0.0006110400000000, 0.0003710900000000, -0.0009703700000000 ] - [ 0.0014403700000000, 0.0004288700000000, 0.0006877500000000 ] - [ -0.0001720000000000, 0.0000332700000000, 0.0008583300000000 ] - [ 0.0008297500000000, -0.0005791100000000, 0.0011423300000000 ] - [ 0.0003562300000000, -0.0004134100000000, 0.0006296700000000 ] - [ -0.0023264300000000, 0.0008675400000000, -0.0006464300000000 ] - [ -0.0006149200000000, -0.0003813900000000, -0.0009298000000000 ] - [ -0.0005056900000000, -0.0010923200000000, -0.0000650000000000 ] - [ -0.0004265700000000, -0.0016596000000000, -0.0000403500000000 ] - [ 0.0011615800000000, -0.0040042900000000, 0.0011149000000000 ] - [ 0.0000805900000000, -0.0006262400000000, -0.0001256000000000 ] - [ 0.0011344500000000, 0.0038114500000000, 0.0008484100000000 ] - [ 0.0000360800000000, 0.0006136900000000, -0.0001525900000000 ] - [ -0.0008686900000000, 0.0016424600000000, -0.0005804800000000 ] - [ -0.0004712100000000, 0.0015904800000000, 0.0000081600000000 ] - [ 0.0001430500000000, 0.0005366000000000, -0.0008132700000000 ] - [ 0.0008751500000000, 0.0005476500000000, -0.0006906700000000 ] - [ -0.0020169300000000, -0.0002494300000000, 0.0026111400000000 ] - [ -0.0006279600000000, 0.0007327000000000, 0.0009296000000000 ] - [ -0.0003350700000000, -0.0021022000000000, -0.0024899600000000 ] - [ -0.0006271100000000, -0.0006949900000000, 0.0009037400000000 ] - [ -0.0000549500000000, -0.0010224900000000, -0.0016431700000000 ] - [ 0.0007219900000000, -0.0005670700000000, -0.0009274400000000 ] - [ 0.0003188700000000, 0.0006226100000000, 0.0000589800000000 ] - [ 0.0002709200000000, -0.0001246100000000, 0.0007185100000000 ] - [ -0.0001960000000000, 0.0000853600000000, -0.0007179100000000 ] - [ -0.0003985200000000, 0.0012153900000000, -0.0008543100000000 ] - [ -0.0002688400000000, 0.0000057000000000, -0.0007415700000000 ] - [ -0.0005818600000000, -0.0001735500000000, -0.0012252700000000 ] - [ -0.0008621400000000, -0.0016638800000000, 0.0000365800000000 ] - [ 0.0002780900000000, 0.0001367200000000, 0.0007737800000000 ] - [ -0.0006093500000000, 0.0002798700000000, -0.0012334400000000 ] - [ -0.0001344700000000, 0.0001143800000000, -0.0007172100000000 ] - [ -0.0014250700000000, 0.0018509000000000, 0.0011573200000000 ] - [ 0.0003478400000000, 0.0003089500000000, 0.0009299100000000 ] - [ 0.0009339900000000, -0.0000103600000000, 0.0010577800000000 ] - [ 0.0003478600000000, -0.0003144100000000, 0.0008937200000000 ] - [ -0.0011269700000000, -0.0006499300000000, -0.0010008700000000 ] - [ 0.0004819200000000, -0.0002574100000000, -0.0011791200000000 ]- atom: 1 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ 0.0202425800000000, -0.0019864700000000, -0.0295253700000000 ] - [ -0.0001609300000000, -0.0000177600000000, -0.0000096000000000 ] - [ 0.0004714700000000, 0.0000001600000000, 0.0005787900000000 ] - [ 0.0004670300000000, 0.0000007400000000, 0.0005791500000000 ] - [ -0.0000424800000000, -0.0000260700000000, -0.0001058500000000 ] - [ -0.0000421200000000, -0.0000251900000000, -0.0001065700000000 ] - [ -0.0001003400000000, 0.0002095200000000, 0.0005712900000000 ] - [ -0.0000079800000000, -0.0000056900000000, -0.0000187100000000 ] - [ -0.0074232000000000, -0.0042673100000000, 0.0043653400000000 ] - [ -0.0001280200000000, -0.0000828600000000, -0.0004114000000000 ] - [ 0.0020909900000000, 0.0015881100000000, -0.0002500300000000 ] - [ -0.0003258900000000, 0.0004018000000000, 0.0000739300000000 ] - [ 0.0020874700000000, 0.0010372700000000, -0.0002407300000000 ] - [ -0.0003245200000000, -0.0001456400000000, 0.0000745300000000 ] - [ -0.0074888800000000, -0.0037559600000000, 0.0043677000000000 ] - [ -0.0001298600000000, 0.0004650800000000, -0.0004115400000000 ] - [ -0.0010083600000000, 0.0058766400000000, 0.0100449400000000 ] - [ -0.0005425100000000, -0.0008035900000000, -0.0003760400000000 ] - [ -0.0009777500000000, -0.0000642200000000, 0.0000858700000000 ] - [ 0.0001240100000000, -0.0011565600000000, -0.0028622400000000 ] - [ 0.0008951000000000, 0.0007464500000000, 0.0002579600000000 ] - [ 0.0003556500000000, 0.0004152500000000, 0.0013365300000000 ] - [ 0.0003078200000000, -0.0024202800000000, -0.0020938100000000 ] - [ -0.0006044500000000, 0.0007679000000000, -0.0003598300000000 ] - [ -0.0003830200000000, -0.0010530800000000, 0.0007657200000000 ] - [ 0.0001500800000000, -0.0007187100000000, -0.0003056000000000 ] - [ 0.0010251200000000, -0.0038921900000000, -0.0014820400000000 ] - [ 0.0001369200000000, -0.0006987500000000, 0.0002080400000000 ] - [ -0.0003049500000000, 0.0074120800000000, 0.0106949400000000 ] - [ 0.0002015700000000, 0.0006662100000000, 0.0001952800000000 ] - [ -0.0006447200000000, 0.0002918800000000, -0.0034457700000000 ] - [ -0.0017194400000000, 0.0014109700000000, -0.0004922200000000 ] - [ -0.0005088600000000, -0.0004211800000000, 0.0019953100000000 ] - [ -0.0006751600000000, -0.0001609200000000, -0.0000279900000000 ] - [ 0.0006595000000000, -0.0000605100000000, -0.0005542900000000 ] - [ 0.0005370900000000, -0.0002511600000000, 0.0001582900000000 ] - [ 0.0006099400000000, 0.0002108400000000, 0.0003617900000000 ] - [ 0.0007038400000000, 0.0001862200000000, -0.0000695900000000 ] - [ -0.0007073100000000, 0.0020816100000000, -0.0024352200000000 ] - [ -0.0007159600000000, 0.0001597800000000, 0.0000028500000000 ] - [ -0.0006317800000000, -0.0001287100000000, -0.0000222300000000 ] - [ -0.0007265300000000, -0.0001029500000000, 0.0004043200000000 ] - [ 0.0006369400000000, 0.0017531100000000, -0.0025067300000000 ] - [ 0.0006193800000000, -0.0001550100000000, -0.0000451400000000 ] - [ 0.0008279100000000, -0.0001047600000000, 0.0019483700000000 ] - [ 0.0006602500000000, 0.0001537700000000, -0.0000777800000000 ] - [ -0.0007993300000000, 0.0000622600000000, 0.0002052500000000 ] - [ -0.0006736100000000, 0.0002524900000000, -0.0005081300000000 ] - [ -0.0037712700000000, 0.0001345800000000, 0.0060962900000000 ] - [ -0.0000333900000000, -0.0004800700000000, 0.0001892300000000 ] - [ 0.0013437000000000, -0.0009823000000000, -0.0002251800000000 ] - [ 0.0002750400000000, -0.0009529200000000, 0.0006950300000000 ] - [ -0.0002266300000000, 0.0003200400000000, -0.0001299800000000 ] - [ 0.0002391600000000, 0.0006619400000000, -0.0003008800000000 ] - [ -0.0005109400000000, 0.0007300000000000, 0.0002881500000000 ] - [ -0.0000386500000000, 0.0004867700000000, 0.0001481300000000 ] - [ -0.0005669800000000, -0.0028849100000000, -0.0014835100000000 ] - [ 0.0006448500000000, 0.0006901500000000, -0.0009330800000000 ] - [ -0.0001831500000000, 0.0003156000000000, 0.0006195900000000 ] - [ -0.0012674300000000, 0.0010424600000000, 0.0017777400000000 ] - [ -0.0007147800000000, -0.0008051400000000, 0.0012841600000000 ] - [ 0.0001119200000000, -0.0000389300000000, 0.0003434500000000 ] - [ 0.0007656600000000, 0.0014786700000000, -0.0019182200000000 ] - [ 0.0006264300000000, -0.0007323800000000, -0.0008917100000000 ] - [ 0.0000986000000000, -0.0002742600000000, 0.0001528900000000 ] - [ 0.0002624700000000, -0.0002310800000000, 0.0007343600000000 ] - [ -0.0005149500000000, 0.0000422100000000, 0.0002675500000000 ] - [ -0.0002250500000000, -0.0002428200000000, -0.0007836400000000 ] - [ -0.0006829700000000, 0.0000272700000000, -0.0051035200000000 ] - [ -0.0003326700000000, 0.0002243200000000, -0.0007056600000000 ] - [ 0.0000488600000000, 0.0004955200000000, 0.0033461000000000 ] - [ 0.0006377600000000, 0.0002070800000000, 0.0012014200000000 ] - [ 0.0003292700000000, -0.0007919200000000, -0.0034595400000000 ] - [ -0.0004450500000000, 0.0003531000000000, -0.0008795300000000 ] - [ 0.0010029000000000, 0.0000408400000000, 0.0012434100000000 ] - [ 0.0010508500000000, 0.0007205100000000, 0.0012145300000000 ] - [ 0.0002828400000000, -0.0001643700000000, 0.0006238000000000 ] - [ 0.0004920900000000, -0.0003578100000000, 0.0007969200000000 ] - [ -0.0011675100000000, -0.0005612100000000, 0.0012050400000000 ] - [ -0.0003611400000000, -0.0003192100000000, -0.0009329200000000 ] - [ -0.0000643400000000, -0.0004621900000000, -0.0000687900000000 ] - [ -0.0005318300000000, -0.0008101500000000, 0.0000958300000000 ] - [ -0.0002062100000000, -0.0003824900000000, 0.0000422500000000 ] - [ 0.0002643400000000, -0.0006427400000000, -0.0000805500000000 ] - [ -0.0037876900000000, 0.0013495600000000, 0.0063679000000000 ] - [ 0.0002671000000000, 0.0006373600000000, -0.0000442100000000 ] - [ -0.0000265200000000, 0.0001769200000000, 0.0009276200000000 ] - [ 0.0010458000000000, 0.0001364000000000, 0.0000139300000000 ] - [ 0.0011741000000000, 0.0012736300000000, -0.0015503400000000 ] - [ 0.0003534900000000, 0.0005177300000000, -0.0006131700000000 ] - [ -0.0002952700000000, 0.0027706100000000, -0.0000397800000000 ] - [ -0.0004426500000000, 0.0005861100000000, 0.0009994500000000 ] - [ -0.0016495900000000, -0.0042221900000000, 0.0004292100000000 ] - [ -0.0004171600000000, -0.0006210100000000, 0.0009469500000000 ] - [ -0.0002001000000000, -0.0002749700000000, -0.0001094400000000 ] - [ 0.0008820700000000, -0.0010019200000000, -0.0012711300000000 ] - [ 0.0000168600000000, -0.0004352100000000, -0.0033904500000000 ] - [ 0.0003711200000000, -0.0002459000000000, 0.0009937600000000 ] - [ -0.0000672000000000, -0.0002643900000000, -0.0005041300000000 ] - [ -0.0006830100000000, 0.0000152300000000, 0.0016557600000000 ] - [ -0.0004405100000000, 0.0002399300000000, -0.0009699300000000 ] - [ -0.0006021400000000, 0.0001977100000000, -0.0015486500000000 ] - [ 0.0001797300000000, 0.0005086800000000, 0.0019658700000000 ] - [ 0.0004753900000000, 0.0002263400000000, 0.0009173800000000 ] - [ -0.0004677600000000, 0.0003308500000000, -0.0010572100000000 ] - [ -0.0006657000000000, 0.0005199800000000, -0.0012199300000000 ] - [ -0.0002087700000000, 0.0001328800000000, 0.0030526700000000 ] - [ 0.0005975000000000, 0.0003711200000000, 0.0009191400000000 ] - [ 0.0012837300000000, -0.0014803000000000, -0.0016123500000000 ] - [ 0.0005107300000000, -0.0003349000000000, 0.0009780800000000 ] - [ 0.0001048400000000, 0.0000383600000000, -0.0006333700000000 ] - [ 0.0000470800000000, -0.0006473500000000, -0.0006045000000000 ]- atom: 9 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ 0.0035402200000000, 0.0017471900000000, -0.0065503400000000 ] - [ 0.0023464000000000, 0.0002876300000000, 0.0007283000000000 ] - [ 0.0035665700000000, -0.0017666200000000, -0.0066096200000000 ] - [ 0.0023419500000000, -0.0002881800000000, 0.0007257600000000 ] - [ -0.0022425400000000, 0.0003323000000000, 0.0013937500000000 ] - [ 0.0012888800000000, 0.0002093900000000, 0.0001337100000000 ] - [ -0.0022400100000000, -0.0003359100000000, 0.0013919800000000 ] - [ 0.0012882700000000, -0.0002087600000000, 0.0001337200000000 ] - [ -0.1580188500000000, 0.0003950100000000, -0.0087984600000000 ] - [ 0.0056825600000000, -0.0002709900000000, 0.0025765200000000 ] - [ -0.0059183400000000, 0.0002572800000000, -0.0124429400000000 ] - [ 0.0049372800000000, 0.0002730300000000, 0.0032883100000000 ] - [ 0.0074237500000000, 0.0005757200000000, 0.0010476100000000 ] - [ 0.0074204200000000, -0.0011212900000000, 0.0010460500000000 ] - [ 0.0003097700000000, -0.0007733100000000, 0.0061237700000000 ] - [ 0.0002870500000000, 0.0013392000000000, 0.0061301000000000 ] - [ 0.0100470200000000, 0.0303201900000000, 0.0176987900000000 ] - [ 0.0040590400000000, 0.0002495800000000, 0.0005537100000000 ] - [ 0.0108604600000000, -0.0319925900000000, 0.0183313800000000 ] - [ 0.0048013200000000, -0.0017280900000000, 0.0011297600000000 ] - [ -0.0015902800000000, -0.0016071500000000, -0.0021380900000000 ] - [ 0.0045820700000000, 0.0024331100000000, 0.0030603600000000 ] - [ -0.0023223900000000, 0.0030831600000000, -0.0027096100000000 ] - [ 0.0038415800000000, -0.0009538400000000, 0.0024878100000000 ] - [ 0.0096384500000000, 0.0206701800000000, -0.0224676100000000 ] - [ 0.0047342300000000, 0.0001241900000000, 0.0015316500000000 ] - [ 0.0103248500000000, -0.0220084900000000, -0.0218434500000000 ] - [ 0.0054732000000000, -0.0015988000000000, 0.0021054500000000 ] - [ -0.0125520200000000, 0.0027221500000000, -0.0005180700000000 ] - [ 0.0041578300000000, 0.0018995000000000, 0.0023821700000000 ] - [ -0.0134135000000000, -0.0013001300000000, -0.0012128900000000 ] - [ 0.0034272100000000, -0.0004245700000000, 0.0018095200000000 ] - [ -0.0005279800000000, -0.0009885400000000, 0.0029170600000000 ] - [ -0.0002225800000000, -0.0000897400000000, 0.0008039000000000 ] - [ 0.0008056200000000, 0.0006794600000000, 0.0028768400000000 ] - [ 0.0011131400000000, -0.0002250700000000, 0.0007522300000000 ] - [ -0.0001580500000000, -0.0007461500000000, -0.0037161900000000 ] - [ 0.0012218700000000, 0.0002541500000000, 0.0007044800000000 ] - [ -0.0014926900000000, 0.0010598000000000, -0.0036596800000000 ] - [ -0.0001134500000000, 0.0000609600000000, 0.0007574200000000 ] - [ -0.0018790100000000, -0.0002543800000000, -0.0046554200000000 ] - [ -0.0002930500000000, -0.0001018100000000, 0.0012140000000000 ] - [ -0.0005375800000000, -0.0000639100000000, -0.0046752400000000 ] - [ 0.0010420800000000, -0.0002132400000000, 0.0011674200000000 ] - [ 0.0027046800000000, -0.0014011600000000, 0.0128749200000000 ] - [ 0.0012433700000000, 0.0002008700000000, 0.0003475100000000 ] - [ 0.0013732900000000, 0.0017426600000000, 0.0130120800000000 ] - [ -0.0000928800000000, 0.0001140900000000, 0.0004011200000000 ] - [ 0.0318028900000000, 0.0180347400000000, 0.0003710200000000 ] - [ -0.0029567300000000, -0.0023928600000000, -0.0007327400000000 ] - [ 0.0334588000000000, -0.0207181200000000, 0.0003131200000000 ] - [ -0.0026521900000000, 0.0012802200000000, -0.0009729600000000 ] - [ 0.0029336400000000, 0.0029555100000000, 0.0017432000000000 ] - [ -0.0023054800000000, -0.0013430500000000, -0.0014483900000000 ] - [ 0.0026295200000000, -0.0018414600000000, 0.0019827200000000 ] - [ -0.0026032100000000, 0.0024425600000000, -0.0012021700000000 ] - [ -0.0052193900000000, -0.0086202100000000, 0.0011554900000000 ] - [ -0.0020117500000000, -0.0003962700000000, -0.0009865000000000 ] - [ -0.0062684200000000, 0.0099072300000000, 0.0030336800000000 ] - [ -0.0030811200000000, 0.0017132300000000, 0.0009050100000000 ] - [ 0.0000048000000000, 0.0001678700000000, -0.0005898800000000 ] - [ -0.0021365700000000, -0.0016962100000000, -0.0003400400000000 ] - [ 0.0010688500000000, -0.0014809200000000, -0.0024708400000000 ] - [ -0.0010706600000000, 0.0003848400000000, -0.0022249800000000 ] - [ 0.0039219800000000, -0.0041508900000000, 0.0124745000000000 ] - [ -0.0018318800000000, 0.0000307000000000, -0.0014490500000000 ] - [ 0.0032204800000000, 0.0036853500000000, 0.0107610600000000 ] - [ -0.0025254300000000, -0.0004982800000000, -0.0031448900000000 ] - [ 0.0133070200000000, -0.0001949400000000, -0.0027078900000000 ] - [ -0.0024151100000000, 0.0004036700000000, -0.0028414400000000 ] - [ 0.0140399200000000, 0.0006226800000000, -0.0012448000000000 ] - [ -0.0017224000000000, 0.0000649700000000, -0.0011472000000000 ] - [ 0.0039578300000000, -0.0058086000000000, -0.0075330300000000 ] - [ -0.0019511100000000, 0.0005258900000000, -0.0012835400000000 ] - [ 0.0049234600000000, 0.0065105600000000, -0.0056900200000000 ] - [ -0.0009818800000000, 0.0001677000000000, 0.0005735400000000 ] - [ 0.0013740800000000, 0.0007159100000000, 0.0034889800000000 ] - [ -0.0009624300000000, -0.0004039900000000, 0.0002671900000000 ] - [ 0.0004041000000000, -0.0014086800000000, 0.0016252700000000 ] - [ -0.0019265500000000, -0.0002863200000000, -0.0015956000000000 ] - [ -0.0047830600000000, -0.0079665000000000, 0.0010410100000000 ] - [ -0.0031152700000000, -0.0025099800000000, -0.0008817900000000 ] - [ -0.0044964300000000, 0.0068880600000000, 0.0008002100000000 ] - [ -0.0028119000000000, 0.0014004400000000, -0.0011231800000000 ] - [ 0.0033934600000000, 0.0026749200000000, 0.0022175800000000 ] - [ -0.0017994400000000, -0.0012508600000000, -0.0015006400000000 ] - [ 0.0031370400000000, -0.0015960500000000, 0.0025020800000000 ] - [ -0.0021063800000000, 0.0023611700000000, -0.0012590300000000 ] - [ 0.0200050300000000, 0.0105857300000000, 0.0031690000000000 ] - [ -0.0018370000000000, -0.0004733100000000, -0.0012490300000000 ] - [ 0.0180824200000000, -0.0082599600000000, 0.0049906100000000 ] - [ -0.0029031700000000, 0.0017856800000000, 0.0006392900000000 ] - [ 0.0029161900000000, -0.0002579500000000, 0.0050009400000000 ] - [ -0.0024562900000000, -0.0015888500000000, -0.0000042900000000 ] - [ 0.0039854500000000, -0.0010247400000000, 0.0031559600000000 ] - [ -0.0013917300000000, 0.0002781600000000, -0.0018916300000000 ] - [ -0.0039147000000000, -0.0033913200000000, -0.0091447000000000 ] - [ -0.0014484600000000, 0.0000975900000000, -0.0004628600000000 ] - [ -0.0046065700000000, 0.0029352700000000, -0.0108482300000000 ] - [ -0.0021445000000000, -0.0005676200000000, -0.0021687000000000 ] - [ -0.0006758400000000, 0.0003937500000000, 0.0008774200000000 ] - [ -0.0021256100000000, -0.0000343100000000, -0.0033525300000000 ] - [ 0.0000161600000000, 0.0000742000000000, 0.0025715400000000 ] - [ -0.0014372000000000, 0.0005028300000000, -0.0016614000000000 ] - [ -0.0033995500000000, -0.0012662100000000, 0.0061502800000000 ] - [ -0.0024372800000000, 0.0008214200000000, -0.0017261000000000 ] - [ -0.0024294900000000, 0.0019444400000000, 0.0079816400000000 ] - [ -0.0014758600000000, -0.0001334700000000, 0.0001273700000000 ] - [ 0.0055281400000000, -0.0025028100000000, -0.0061337800000000 ] - [ -0.0008048000000000, -0.0002597300000000, 0.0006723700000000 ] - [ 0.0046155800000000, 0.0018302000000000, -0.0080329000000000 ] - [ -0.0017732300000000, -0.0004310900000000, -0.0011868700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026630500000000, -0.0032509700000000, -0.0032878000000000 ] - [ -0.0008998700000000, -0.0007978800000000, -0.0001287900000000 ] - [ -0.0026630500000000, -0.0032509700000000, 0.0032878000000000 ] - [ 0.0008998700000000, -0.0007978800000000, 0.0001287900000000 ] - [ 0.0007638300000000, 0.0043150800000000, 0.0016894300000000 ] - [ -0.0002367900000000, 0.0004682400000000, 0.0000480100000000 ] - [ -0.0007638300000000, 0.0043150800000000, -0.0016894300000000 ] - [ 0.0002367900000000, 0.0004682400000000, -0.0000480100000000 ] - [ 0.0000000000000000, -0.1518307100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018359900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039555500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011031600000000, 0.0000000000000000 ] - [ -0.0008521300000000, 0.0098715100000000, -0.0002995200000000 ] - [ 0.0008521300000000, 0.0098715100000000, 0.0002995200000000 ] - [ -0.0011176200000000, -0.0022032900000000, 0.0060561600000000 ] - [ 0.0011176200000000, -0.0022032900000000, -0.0060561600000000 ] - [ 0.0195563100000000, 0.0310822700000000, 0.0171994100000000 ] - [ -0.0015151300000000, -0.0008110200000000, -0.0007670500000000 ] - [ -0.0195563100000000, 0.0310822700000000, -0.0171994100000000 ] - [ 0.0015151300000000, -0.0008110200000000, 0.0007670500000000 ] - [ 0.0005646100000000, 0.0078043400000000, 0.0010642900000000 ] - [ 0.0011799400000000, 0.0028379100000000, 0.0003533400000000 ] - [ -0.0005646100000000, 0.0078043400000000, -0.0010642900000000 ] - [ -0.0011799400000000, 0.0028379100000000, -0.0003533400000000 ] - [ 0.0208835600000000, 0.0221804000000000, -0.0197320900000000 ] - [ -0.0020758400000000, -0.0002014700000000, -0.0004979200000000 ] - [ -0.0208835600000000, 0.0221804000000000, 0.0197320900000000 ] - [ 0.0020758400000000, -0.0002014700000000, 0.0004979200000000 ] - [ 0.0002428700000000, -0.0084179100000000, -0.0048599900000000 ] - [ 0.0009269600000000, -0.0013378900000000, -0.0001014900000000 ] - [ -0.0002428700000000, -0.0084179100000000, 0.0048599900000000 ] - [ -0.0009269600000000, -0.0013378900000000, 0.0001014900000000 ] - [ -0.0001177000000000, -0.0000944400000000, 0.0048634600000000 ] - [ -0.0007234300000000, -0.0001665800000000, -0.0002786100000000 ] - [ 0.0001177000000000, -0.0000944400000000, -0.0048634600000000 ] - [ 0.0007234300000000, -0.0001665800000000, 0.0002786100000000 ] - [ 0.0004509300000000, 0.0013536900000000, 0.0031185000000000 ] - [ 0.0007739600000000, 0.0002646400000000, 0.0000572700000000 ] - [ -0.0004509300000000, 0.0013536900000000, -0.0031185000000000 ] - [ -0.0007739600000000, 0.0002646400000000, -0.0000572700000000 ] - [ -0.0016753500000000, -0.0005548000000000, -0.0027351100000000 ] - [ -0.0008791700000000, -0.0003425000000000, -0.0005301800000000 ] - [ 0.0016753500000000, -0.0005548000000000, 0.0027351100000000 ] - [ 0.0008791700000000, -0.0003425000000000, 0.0005301800000000 ] - [ -0.0028703400000000, -0.0017594000000000, -0.0135036600000000 ] - [ 0.0009664400000000, 0.0001492200000000, 0.0000229500000000 ] - [ 0.0028703400000000, -0.0017594000000000, 0.0135036600000000 ] - [ -0.0009664400000000, 0.0001492200000000, -0.0000229500000000 ] - [ 0.0193276400000000, 0.0241274500000000, -0.0002899700000000 ] - [ 0.0003329100000000, 0.0000231100000000, 0.0002941300000000 ] - [ -0.0193276400000000, 0.0241274500000000, 0.0002899700000000 ] - [ -0.0003329100000000, 0.0000231100000000, -0.0002941300000000 ] - [ -0.0020812600000000, -0.0040629100000000, -0.0010899300000000 ] - [ -0.0001463300000000, -0.0003049900000000, -0.0003290500000000 ] - [ 0.0020812600000000, -0.0040629100000000, 0.0010899300000000 ] - [ 0.0001463300000000, -0.0003049900000000, 0.0003290500000000 ] - [ -0.0064844300000000, -0.0103462300000000, 0.0016751200000000 ] - [ 0.0007918600000000, -0.0003074700000000, -0.0008458000000000 ] - [ 0.0064844300000000, -0.0103462300000000, -0.0016751200000000 ] - [ -0.0007918600000000, -0.0003074700000000, 0.0008458000000000 ] - [ -0.0006279100000000, -0.0024685700000000, 0.0038373100000000 ] - [ -0.0012369400000000, -0.0016079100000000, 0.0002999100000000 ] - [ 0.0006279100000000, -0.0024685700000000, -0.0038373100000000 ] - [ 0.0012369400000000, -0.0016079100000000, -0.0002999100000000 ] - [ -0.0012118500000000, -0.0041502300000000, 0.0087867700000000 ] - [ 0.0006694500000000, -0.0005089200000000, 0.0012490000000000 ] - [ 0.0012118500000000, -0.0041502300000000, -0.0087867700000000 ] - [ -0.0006694500000000, -0.0005089200000000, -0.0012490000000000 ] - [ 0.0000927200000000, 0.0108567600000000, -0.0030741100000000 ] - [ -0.0005053400000000, 0.0007890900000000, -0.0008525300000000 ] - [ -0.0000927200000000, 0.0108567600000000, 0.0030741100000000 ] - [ 0.0005053400000000, 0.0007890900000000, 0.0008525300000000 ] - [ -0.0006709000000000, -0.0063708900000000, -0.0076993200000000 ] - [ -0.0003335100000000, 0.0002332700000000, -0.0007274200000000 ] - [ 0.0006709000000000, -0.0063708900000000, 0.0076993200000000 ] - [ 0.0003335100000000, 0.0002332700000000, 0.0007274200000000 ] - [ 0.0015517700000000, -0.0024735700000000, -0.0015816900000000 ] - [ 0.0004409200000000, -0.0007601500000000, 0.0008459600000000 ] - [ -0.0015517700000000, -0.0024735700000000, 0.0015816900000000 ] - [ -0.0004409200000000, -0.0007601500000000, -0.0008459600000000 ] - [ -0.0077785300000000, -0.0127766100000000, -0.0006550000000000 ] - [ 0.0002069300000000, -0.0016271500000000, 0.0001944700000000 ] - [ 0.0077785300000000, -0.0127766100000000, 0.0006550000000000 ] - [ -0.0002069300000000, -0.0016271500000000, -0.0001944700000000 ] - [ 0.0024486100000000, 0.0057113600000000, 0.0015738200000000 ] - [ 0.0007561700000000, 0.0022467200000000, 0.0005505600000000 ] - [ -0.0024486100000000, 0.0057113600000000, -0.0015738200000000 ] - [ -0.0007561700000000, 0.0022467200000000, -0.0005505600000000 ] - [ 0.0089867600000000, 0.0167419100000000, 0.0023987100000000 ] - [ 0.0010668200000000, 0.0009432400000000, -0.0009174000000000 ] - [ -0.0089867600000000, 0.0167419100000000, -0.0023987100000000 ] - [ -0.0010668200000000, 0.0009432400000000, 0.0009174000000000 ] - [ -0.0002677000000000, 0.0016643200000000, -0.0006566400000000 ] - [ -0.0007228800000000, -0.0002646800000000, 0.0006204500000000 ] - [ 0.0002677000000000, 0.0016643200000000, 0.0006566400000000 ] - [ 0.0007228800000000, -0.0002646800000000, -0.0006204500000000 ] - [ -0.0050716700000000, -0.0023502800000000, -0.0099274500000000 ] - [ 0.0009382200000000, -0.0002588600000000, 0.0016351000000000 ] - [ 0.0050716700000000, -0.0023502800000000, 0.0099274500000000 ] - [ -0.0009382200000000, -0.0002588600000000, -0.0016351000000000 ] - [ -0.0002744000000000, -0.0018951400000000, -0.0004177800000000 ] - [ -0.0005382500000000, -0.0013446900000000, -0.0004273600000000 ] - [ 0.0002744000000000, -0.0018951400000000, 0.0004177800000000 ] - [ 0.0005382500000000, -0.0013446900000000, 0.0004273600000000 ] - [ -0.0056119300000000, 0.0009731400000000, 0.0056523200000000 ] - [ 0.0005514900000000, 0.0004731800000000, -0.0005521900000000 ] - [ 0.0056119300000000, 0.0009731400000000, -0.0056523200000000 ] - [ -0.0005514900000000, 0.0004731800000000, 0.0005521900000000 ] - [ -0.0004302900000000, 0.0028087600000000, 0.0087531000000000 ] - [ -0.0002906100000000, 0.0002017900000000, 0.0011709600000000 ] - [ 0.0004302900000000, 0.0028087600000000, -0.0087531000000000 ] - [ 0.0002906100000000, 0.0002017900000000, -0.0011709600000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026526600000000, 0.0032692600000000, 0.0032939700000000 ] - [ 0.0008996500000000, 0.0007990000000000, 0.0001290700000000 ] - [ 0.0026526600000000, 0.0032692600000000, -0.0032939700000000 ] - [ -0.0008996500000000, 0.0007990000000000, -0.0001290700000000 ] - [ -0.0007547800000000, -0.0043087100000000, -0.0016754700000000 ] - [ 0.0002359400000000, -0.0004684100000000, -0.0000481500000000 ] - [ 0.0007547800000000, -0.0043087100000000, 0.0016754700000000 ] - [ -0.0002359400000000, -0.0004684100000000, 0.0000481500000000 ] - [ 0.0000000000000000, 0.1521135300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012802900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034465400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005515500000000, 0.0000000000000000 ] - [ 0.0008379800000000, -0.0104111100000000, 0.0002958800000000 ] - [ -0.0008379800000000, -0.0104111100000000, -0.0002958800000000 ] - [ 0.0011342800000000, 0.0027877700000000, -0.0060595100000000 ] - [ -0.0011342800000000, 0.0027877700000000, 0.0060595100000000 ] - [ -0.0204955900000000, -0.0326376500000000, -0.0178254600000000 ] - [ 0.0007849300000000, -0.0006589500000000, 0.0001898200000000 ] - [ 0.0204955900000000, -0.0326376500000000, 0.0178254600000000 ] - [ -0.0007849300000000, -0.0006589500000000, -0.0001898200000000 ] - [ 0.0001696700000000, -0.0063234200000000, -0.0004918900000000 ] - [ -0.0004552700000000, -0.0013614700000000, 0.0002107000000000 ] - [ -0.0001696700000000, -0.0063234200000000, 0.0004918900000000 ] - [ 0.0004552700000000, -0.0013614700000000, -0.0002107000000000 ] - [ -0.0213976700000000, -0.0235340300000000, 0.0190610300000000 ] - [ 0.0013460600000000, -0.0012752000000000, -0.0000760100000000 ] - [ 0.0213976700000000, -0.0235340300000000, -0.0190610300000000 ] - [ -0.0013460600000000, -0.0012752000000000, 0.0000760100000000 ] - [ 0.0005797000000000, 0.0097864900000000, 0.0055831800000000 ] - [ -0.0002036100000000, 0.0028077000000000, 0.0006695400000000 ] - [ -0.0005797000000000, 0.0097864900000000, -0.0055831800000000 ] - [ 0.0002036100000000, 0.0028077000000000, -0.0006695400000000 ] - [ -0.0012185700000000, -0.0002182700000000, -0.0048400700000000 ] - [ -0.0006124800000000, -0.0001477100000000, 0.0003308700000000 ] - [ 0.0012185700000000, -0.0002182700000000, 0.0048400700000000 ] - [ 0.0006124800000000, -0.0001477100000000, -0.0003308700000000 ] - [ 0.0008893300000000, -0.0010402300000000, -0.0031726800000000 ] - [ 0.0005621000000000, 0.0000500400000000, -0.0001028300000000 ] - [ -0.0008893300000000, -0.0010402300000000, 0.0031726800000000 ] - [ -0.0005621000000000, 0.0000500400000000, 0.0001028300000000 ] - [ 0.0003311200000000, 0.0002340400000000, 0.0027539800000000 ] - [ -0.0004560300000000, 0.0000275900000000, 0.0005749300000000 ] - [ -0.0003311200000000, 0.0002340400000000, -0.0027539800000000 ] - [ 0.0004560300000000, 0.0000275900000000, -0.0005749300000000 ] - [ 0.0041832100000000, 0.0020438200000000, 0.0133487700000000 ] - [ 0.0003704800000000, 0.0001649200000000, -0.0000757700000000 ] - [ -0.0041832100000000, 0.0020438200000000, -0.0133487700000000 ] - [ -0.0003704800000000, 0.0001649200000000, 0.0000757700000000 ] - [ -0.0211810100000000, -0.0264833100000000, 0.0003566500000000 ] - [ -0.0006370000000000, -0.0011317100000000, -0.0000530800000000 ] - [ 0.0211810100000000, -0.0264833100000000, -0.0003566500000000 ] - [ 0.0006370000000000, -0.0011317100000000, 0.0000530800000000 ] - [ 0.0023839500000000, 0.0051725700000000, 0.0008493400000000 ] - [ 0.0004535200000000, 0.0014170400000000, 0.0000919300000000 ] - [ -0.0023839500000000, 0.0051725700000000, -0.0008493400000000 ] - [ -0.0004535200000000, 0.0014170400000000, -0.0000919300000000 ] - [ 0.0075440400000000, 0.0116096300000000, -0.0035378200000000 ] - [ 0.0002633300000000, 0.0016097900000000, -0.0010289000000000 ] - [ -0.0075440400000000, 0.0116096300000000, 0.0035378200000000 ] - [ -0.0002633300000000, 0.0016097900000000, 0.0010289000000000 ] - [ -0.0004384900000000, 0.0011525500000000, -0.0019699800000000 ] - [ 0.0001736100000000, 0.0002943400000000, 0.0015805500000000 ] - [ 0.0004384900000000, 0.0011525500000000, 0.0019699800000000 ] - [ -0.0001736100000000, 0.0002943400000000, -0.0015805500000000 ] - [ 0.0018778800000000, 0.0036912800000000, -0.0070473600000000 ] - [ 0.0000178000000000, 0.0000510500000000, 0.0004426800000000 ] - [ -0.0018778800000000, 0.0036912800000000, 0.0070473600000000 ] - [ -0.0000178000000000, 0.0000510500000000, -0.0004426800000000 ] - [ -0.0008005900000000, -0.0104562200000000, 0.0016044000000000 ] - [ -0.0001810500000000, -0.0003296100000000, -0.0008356300000000 ] - [ 0.0008005900000000, -0.0104562200000000, -0.0016044000000000 ] - [ 0.0001810500000000, -0.0003296100000000, 0.0008356300000000 ] - [ -0.0002660100000000, 0.0070680600000000, 0.0058610200000000 ] - [ -0.0006296200000000, 0.0004565200000000, -0.0011336600000000 ] - [ 0.0002660100000000, 0.0070680600000000, -0.0058610200000000 ] - [ 0.0006296200000000, 0.0004565200000000, 0.0011336600000000 ] - [ -0.0005886200000000, 0.0017789400000000, 0.0034447900000000 ] - [ 0.0005223700000000, 0.0000698500000000, 0.0010109300000000 ] - [ 0.0005886200000000, 0.0017789400000000, -0.0034447900000000 ] - [ -0.0005223700000000, 0.0000698500000000, -0.0010109300000000 ] - [ 0.0074573500000000, 0.0116814400000000, 0.0008949000000000 ] - [ -0.0005091100000000, 0.0005140600000000, 0.0000442300000000 ] - [ -0.0074573500000000, 0.0116814400000000, -0.0008949000000000 ] - [ 0.0005091100000000, 0.0005140600000000, -0.0000442300000000 ] - [ -0.0021884800000000, -0.0046296400000000, -0.0018555200000000 ] - [ -0.0004454500000000, -0.0011326700000000, -0.0007876000000000 ] - [ 0.0021884800000000, -0.0046296400000000, 0.0018555200000000 ] - [ 0.0004454500000000, -0.0011326700000000, 0.0007876000000000 ] - [ -0.0069507200000000, -0.0145169300000000, -0.0041911600000000 ] - [ -0.0000044700000000, 0.0003674500000000, -0.0009620600000000 ] - [ 0.0069507200000000, -0.0145169300000000, 0.0041911600000000 ] - [ 0.0000044700000000, 0.0003674500000000, 0.0009620600000000 ] - [ -0.0007885200000000, -0.0029299400000000, 0.0024997000000000 ] - [ -0.0003353800000000, -0.0010397900000000, 0.0012556700000000 ] - [ 0.0007885200000000, -0.0029299400000000, -0.0024997000000000 ] - [ 0.0003353800000000, -0.0010397900000000, -0.0012556700000000 ] - [ 0.0057616100000000, 0.0018826800000000, 0.0116017600000000 ] - [ -0.0002500000000000, -0.0002033400000000, 0.0000598200000000 ] - [ -0.0057616100000000, 0.0018826800000000, -0.0116017600000000 ] - [ 0.0002500000000000, -0.0002033400000000, -0.0000598200000000 ] - [ -0.0004198000000000, 0.0023527300000000, -0.0012764000000000 ] - [ -0.0001447500000000, 0.0018021700000000, -0.0012594500000000 ] - [ 0.0004198000000000, 0.0023527300000000, 0.0012764000000000 ] - [ 0.0001447500000000, 0.0018021700000000, 0.0012594500000000 ] - [ 0.0046327200000000, -0.0002789500000000, -0.0074795500000000 ] - [ -0.0015136100000000, 0.0002182000000000, -0.0013021800000000 ] - [ -0.0046327200000000, -0.0002789500000000, 0.0074795500000000 ] - [ 0.0015136100000000, 0.0002182000000000, 0.0013021800000000 ] - [ 0.0013485600000000, -0.0034513800000000, -0.0068528600000000 ] - [ 0.0012541300000000, -0.0008901800000000, 0.0006905800000000 ] - [ -0.0013485600000000, -0.0034513800000000, 0.0068528600000000 ] - [ -0.0012541300000000, -0.0008901800000000, -0.0006905800000000 ]- atom: 9 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ -0.0080001700000000, -0.0024045600000000, 0.0041740200000000 ] - [ 0.0002652400000000, -0.0001311600000000, -0.0002656200000000 ] - [ -0.0079353700000000, 0.0023667900000000, 0.0041810600000000 ] - [ 0.0002702100000000, 0.0001278700000000, -0.0002630200000000 ] - [ 0.0004630700000000, 0.0013561900000000, -0.0008558800000000 ] - [ 0.0000814300000000, -0.0000934400000000, 0.0002246500000000 ] - [ 0.0004625100000000, -0.0013438900000000, -0.0008430800000000 ] - [ 0.0000821500000000, 0.0000958200000000, 0.0002263200000000 ] - [ 0.0484651300000000, -0.0005624300000000, -0.1447018400000000 ] - [ 0.0004253700000000, -0.0002720600000000, 0.0009645600000000 ] - [ -0.0096768300000000, 0.0003077600000000, 0.0062664500000000 ] - [ 0.0013579000000000, 0.0002735900000000, 0.0003387400000000 ] - [ -0.0015862200000000, -0.0002775600000000, -0.0005180500000000 ] - [ -0.0016130200000000, -0.0002472700000000, -0.0005177500000000 ] - [ 0.0056122900000000, 0.0063182000000000, 0.0003791500000000 ] - [ 0.0056602200000000, -0.0058265900000000, 0.0003481600000000 ] - [ 0.0001385300000000, -0.0048643900000000, -0.0084732800000000 ] - [ -0.0002171300000000, -0.0008912400000000, 0.0007102100000000 ] - [ 0.0007718300000000, 0.0035638600000000, -0.0080137200000000 ] - [ 0.0005172100000000, -0.0005913600000000, 0.0012718500000000 ] - [ -0.0012927500000000, 0.0007750800000000, 0.0027279900000000 ] - [ 0.0008222600000000, 0.0009865900000000, -0.0004206600000000 ] - [ -0.0020304500000000, 0.0007065500000000, 0.0021417200000000 ] - [ 0.0000825600000000, 0.0004928600000000, -0.0010046300000000 ] - [ -0.0109332500000000, -0.0102527300000000, -0.0008707700000000 ] - [ 0.0000904800000000, -0.0013147000000000, -0.0006212500000000 ] - [ -0.0101767800000000, 0.0087725400000000, -0.0004513700000000 ] - [ 0.0008178800000000, -0.0001509000000000, -0.0000516800000000 ] - [ 0.0248337100000000, -0.0131972000000000, 0.0455945500000000 ] - [ 0.0022547700000000, 0.0013693500000000, 0.0015999300000000 ] - [ 0.0242922000000000, 0.0147756300000000, 0.0455477300000000 ] - [ 0.0015123500000000, 0.0001045900000000, 0.0010215600000000 ] - [ -0.0005813600000000, 0.0008440600000000, -0.0004136200000000 ] - [ -0.0005967400000000, -0.0001752800000000, 0.0002252500000000 ] - [ 0.0007542600000000, -0.0011672900000000, -0.0004874600000000 ] - [ 0.0007384800000000, -0.0001402600000000, 0.0001779100000000 ] - [ 0.0005677100000000, 0.0005509100000000, 0.0003876200000000 ] - [ 0.0006727400000000, 0.0001536600000000, -0.0000926900000000 ] - [ -0.0007671100000000, -0.0002345700000000, 0.0004162600000000 ] - [ -0.0006637200000000, 0.0001610700000000, -0.0000439300000000 ] - [ -0.0004206000000000, -0.0002716500000000, 0.0061007000000000 ] - [ -0.0001444400000000, -0.0001727200000000, -0.0001527400000000 ] - [ 0.0009007700000000, -0.0000342400000000, 0.0060253300000000 ] - [ 0.0011947500000000, -0.0001416900000000, -0.0002023800000000 ] - [ 0.0033371200000000, -0.0029011400000000, -0.0098896800000000 ] - [ 0.0005754500000000, 0.0002166600000000, 0.0005501700000000 ] - [ 0.0020109000000000, 0.0032258400000000, -0.0099644000000000 ] - [ -0.0007604300000000, 0.0000986000000000, 0.0005953900000000 ] - [ -0.0075687700000000, -0.0041383400000000, 0.0089189400000000 ] - [ -0.0003277200000000, -0.0006946400000000, -0.0001691200000000 ] - [ -0.0073800800000000, 0.0031277100000000, 0.0086856000000000 ] - [ -0.0000262600000000, -0.0004224400000000, -0.0004029900000000 ] - [ 0.0010884800000000, 0.0002757800000000, -0.0011002500000000 ] - [ -0.0002834600000000, 0.0003192000000000, -0.0001065700000000 ] - [ 0.0007940300000000, 0.0008330100000000, -0.0008663700000000 ] - [ -0.0005856500000000, 0.0008020400000000, 0.0001287200000000 ] - [ 0.0017398300000000, 0.0025550800000000, -0.0004299600000000 ] - [ 0.0008771600000000, 0.0009495600000000, -0.0012003000000000 ] - [ 0.0007140400000000, -0.0012945100000000, 0.0014440500000000 ] - [ -0.0001951500000000, 0.0003680300000000, 0.0006939500000000 ] - [ 0.0000969700000000, 0.0007373500000000, 0.0003667500000000 ] - [ -0.0014102600000000, -0.0015489800000000, 0.0012186600000000 ] - [ 0.0011623300000000, -0.0020465900000000, -0.0015288000000000 ] - [ -0.0003445800000000, 0.0002348500000000, -0.0006600300000000 ] - [ 0.0036659500000000, 0.0029875900000000, -0.0006717400000000 ] - [ 0.0000054500000000, -0.0001125900000000, 0.0006815400000000 ] - [ 0.0029848500000000, -0.0034818400000000, -0.0023191600000000 ] - [ -0.0006929900000000, -0.0003608800000000, -0.0010185300000000 ] - [ -0.0141677200000000, 0.0026290500000000, 0.0303316100000000 ] - [ -0.0008673900000000, 0.0002695300000000, -0.0016276400000000 ] - [ -0.0139831900000000, -0.0020151300000000, 0.0354444600000000 ] - [ -0.0001592400000000, 0.0002072700000000, 0.0000765900000000 ] - [ -0.0024574200000000, 0.0012706500000000, 0.0017379100000000 ] - [ -0.0006176000000000, 0.0003994000000000, -0.0011659800000000 ] - [ -0.0015115300000000, -0.0006119400000000, 0.0036455200000000 ] - [ 0.0003479600000000, 0.0002943700000000, 0.0006948200000000 ] - [ 0.0014161500000000, -0.0012572000000000, -0.0001965800000000 ] - [ 0.0002963700000000, -0.0003297400000000, 0.0011014800000000 ] - [ 0.0004506800000000, 0.0005672900000000, -0.0020427700000000 ] - [ -0.0006659900000000, -0.0003635300000000, -0.0007556900000000 ] - [ 0.0013337700000000, 0.0009168000000000, 0.0011234600000000 ] - [ 0.0001482000000000, -0.0002305400000000, 0.0002855100000000 ] - [ 0.0016202900000000, -0.0020180900000000, 0.0009010100000000 ] - [ 0.0004598200000000, -0.0009052400000000, 0.0000564400000000 ] - [ -0.0086155700000000, -0.0068537300000000, -0.0114105700000000 ] - [ -0.0013340600000000, 0.0002627100000000, -0.0006428200000000 ] - [ -0.0089622100000000, 0.0080113800000000, -0.0112302300000000 ] - [ -0.0016326000000000, 0.0008644700000000, -0.0004081300000000 ] - [ -0.0036669000000000, -0.0024003700000000, 0.0099165000000000 ] - [ 0.0003380700000000, 0.0006911200000000, -0.0012254700000000 ] - [ -0.0046198800000000, 0.0036258000000000, 0.0117450300000000 ] - [ -0.0007282700000000, 0.0006232700000000, 0.0006604100000000 ] - [ 0.0025702400000000, 0.0071075800000000, -0.0119594300000000 ] - [ -0.0014075600000000, -0.0010975400000000, 0.0008992900000000 ] - [ 0.0036291300000000, -0.0084235500000000, -0.0138590300000000 ] - [ -0.0003385800000000, -0.0002191100000000, -0.0009958700000000 ] - [ 0.0012435500000000, -0.0003725100000000, 0.0056092000000000 ] - [ 0.0005662600000000, 0.0000828900000000, -0.0008095500000000 ] - [ 0.0005736300000000, -0.0001096500000000, 0.0039901500000000 ] - [ -0.0001344600000000, -0.0005514900000000, -0.0025042700000000 ] - [ 0.0000968000000000, 0.0002223000000000, -0.0015372100000000 ] - [ -0.0004868800000000, 0.0002944800000000, -0.0002162300000000 ] - [ 0.0008001000000000, 0.0002480900000000, 0.0001735300000000 ] - [ 0.0002233900000000, 0.0001761100000000, 0.0014945000000000 ] - [ 0.0013578100000000, 0.0010670500000000, -0.0045213200000000 ] - [ -0.0010735700000000, 0.0005588400000000, -0.0003901200000000 ] - [ 0.0022987500000000, -0.0003962900000000, -0.0026160300000000 ] - [ -0.0001162300000000, 0.0001301100000000, 0.0014693100000000 ] - [ -0.0086921200000000, 0.0062970200000000, 0.0036486100000000 ] - [ 0.0001066800000000, -0.0005043500000000, 0.0002015600000000 ] - [ -0.0097352100000000, -0.0070441100000000, 0.0018188800000000 ] - [ -0.0008527700000000, -0.0001866000000000, -0.0016530600000000 ]- atom: 17 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ -0.0039046100000000, -0.0026465200000000, -0.0020302500000000 ] - [ 0.0014874300000000, 0.0002615400000000, 0.0003682200000000 ] - [ 0.0020742800000000, 0.0008495400000000, -0.0006778600000000 ] - [ 0.0047802500000000, -0.0028051800000000, 0.0014598000000000 ] - [ 0.0002909600000000, -0.0005964800000000, 0.0006703100000000 ] - [ 0.0000354400000000, 0.0006158000000000, 0.0000093100000000 ] - [ -0.0041406900000000, -0.0036783300000000, -0.0008518900000000 ] - [ 0.0012334200000000, -0.0001998500000000, 0.0002083700000000 ] - [ 0.0105520400000000, 0.0199925700000000, 0.0043397400000000 ] - [ 0.0044181800000000, -0.0014202500000000, 0.0018164200000000 ] - [ -0.0019665100000000, 0.0004793300000000, -0.0024759900000000 ] - [ 0.0042209500000000, 0.0010856200000000, 0.0020413700000000 ] - [ 0.0098516000000000, 0.0206002000000000, -0.0075725000000000 ] - [ 0.0050975100000000, -0.0019907900000000, 0.0023725300000000 ] - [ -0.0132287700000000, 0.0000524300000000, 0.0218810400000000 ] - [ 0.0037711900000000, 0.0008362900000000, 0.0034316000000000 ] - [ -0.4144318100000000, -0.0075691400000000, -0.0202380800000000 ] - [ 0.0037952500000000, 0.0002226500000000, 0.0012117600000000 ] - [ 0.0100141300000000, -0.0025249500000000, 0.0069773100000000 ] - [ 0.0062080800000000, -0.0031274100000000, -0.0024733700000000 ] - [ 0.0035830600000000, -0.0019449500000000, -0.0011398900000000 ] - [ 0.0063950900000000, 0.0057037800000000, 0.0069846600000000 ] - [ 0.0029759800000000, 0.0006098200000000, -0.0128808600000000 ] - [ 0.0035780000000000, -0.0002648100000000, 0.0017377600000000 ] - [ 0.0013293900000000, -0.0003063700000000, -0.0007080500000000 ] - [ 0.0013279000000000, 0.0007504600000000, 0.0005409100000000 ] - [ -0.0061568300000000, 0.0049815000000000, -0.0003872400000000 ] - [ 0.0035918300000000, -0.0018908600000000, 0.0018018500000000 ] - [ -0.0077842500000000, -0.0002974400000000, -0.0084080100000000 ] - [ 0.0037903100000000, 0.0017029200000000, 0.0021920300000000 ] - [ 0.0011346500000000, 0.0018340200000000, 0.0021417400000000 ] - [ 0.0011526600000000, -0.0031952800000000, 0.0021632600000000 ] - [ 0.0003487400000000, -0.0057372200000000, -0.0339676800000000 ] - [ -0.0001622600000000, -0.0000821600000000, 0.0007219100000000 ] - [ 0.0001127300000000, -0.0004162900000000, 0.0025535700000000 ] - [ 0.0009161300000000, -0.0002540800000000, 0.0013286400000000 ] - [ 0.0027722700000000, -0.0000815100000000, -0.0003645000000000 ] - [ 0.0018648500000000, 0.0006037400000000, 0.0008535700000000 ] - [ -0.0058350100000000, -0.0002004800000000, -0.0187236600000000 ] - [ -0.0002127500000000, 0.0000918300000000, 0.0007263900000000 ] - [ -0.0004552900000000, -0.0000937700000000, 0.0000129600000000 ] - [ -0.0007371500000000, -0.0004263000000000, 0.0001845000000000 ] - [ 0.0002292500000000, -0.0002417800000000, -0.0010011200000000 ] - [ 0.0010233300000000, -0.0001811800000000, 0.0005831500000000 ] - [ -0.0003541300000000, 0.0002096200000000, -0.0012049900000000 ] - [ 0.0010314300000000, 0.0001729000000000, 0.0004222000000000 ] - [ -0.0004028200000000, 0.0003020800000000, 0.0005232600000000 ] - [ -0.0006704900000000, 0.0001858100000000, 0.0000870200000000 ] - [ 0.0550962000000000, 0.0573704300000000, 0.0379622100000000 ] - [ -0.0024467500000000, -0.0020665500000000, -0.0007806500000000 ] - [ -0.0045655300000000, -0.0014453600000000, -0.0031841000000000 ] - [ -0.0029068500000000, 0.0019328600000000, -0.0002983600000000 ] - [ 0.0004171900000000, 0.0015772100000000, 0.0005782600000000 ] - [ -0.0025645300000000, -0.0025109600000000, -0.0022867600000000 ] - [ 0.0009053000000000, -0.0010365100000000, 0.0035182900000000 ] - [ -0.0023252700000000, 0.0020243000000000, -0.0009148100000000 ] - [ 0.0789129200000000, 0.0548849400000000, -0.0595372100000000 ] - [ -0.0015351600000000, -0.0001756300000000, -0.0013875900000000 ] - [ -0.0043064800000000, 0.0025505000000000, 0.0002229900000000 ] - [ -0.0048265000000000, -0.0001908600000000, 0.0028507100000000 ] - [ -0.0019803500000000, -0.0007091800000000, -0.0002092000000000 ] - [ -0.0019697400000000, -0.0026599900000000, -0.0023316400000000 ] - [ 0.0077216800000000, -0.0012035000000000, 0.0186290100000000 ] - [ -0.0013094800000000, 0.0002229900000000, -0.0016709500000000 ] - [ -0.0001289500000000, -0.0000205900000000, 0.0018820400000000 ] - [ -0.0008061300000000, -0.0004310500000000, -0.0001516900000000 ] - [ 0.0013627800000000, -0.0008488800000000, 0.0004419900000000 ] - [ -0.0017700800000000, -0.0003656700000000, -0.0025384200000000 ] - [ 0.0008506900000000, -0.0039891300000000, 0.0052153400000000 ] - [ -0.0022380600000000, 0.0006308500000000, -0.0024981800000000 ] - [ 0.0000983800000000, -0.0011775400000000, -0.0025865500000000 ] - [ -0.0009974800000000, 0.0007527900000000, -0.0006836600000000 ] - [ 0.1407878000000000, -0.0718338400000000, -0.0445939000000000 ] - [ -0.0020008700000000, 0.0004920300000000, -0.0013167500000000 ] - [ -0.0011530300000000, 0.0010803700000000, -0.0029683200000000 ] - [ -0.0008577700000000, 0.0002678600000000, 0.0008478400000000 ] - [ -0.0024087200000000, 0.0009521900000000, 0.0027357700000000 ] - [ -0.0011387300000000, -0.0012121200000000, -0.0003379200000000 ] - [ -0.0008576100000000, -0.0014525600000000, 0.0139996200000000 ] - [ -0.0018622800000000, -0.0004693000000000, -0.0014680600000000 ] - [ -0.0016140600000000, -0.0008220300000000, -0.0002310000000000 ] - [ -0.0017913000000000, -0.0033582000000000, -0.0000221600000000 ] - [ 0.0056225800000000, -0.0080615300000000, 0.0012304000000000 ] - [ -0.0020369200000000, 0.0012002300000000, -0.0010409800000000 ] - [ 0.0084429000000000, 0.0059501200000000, 0.0012902900000000 ] - [ -0.0020266500000000, -0.0011494100000000, -0.0011899000000000 ] - [ -0.0014451400000000, 0.0009685900000000, -0.0006682500000000 ] - [ -0.0021779500000000, 0.0043094900000000, -0.0023279700000000 ] - [ -0.0004623500000000, -0.0009132200000000, -0.0008191200000000 ] - [ -0.0004339500000000, 0.0001543000000000, -0.0010005200000000 ] - [ 0.0031815600000000, -0.0052110100000000, 0.0002441200000000 ] - [ -0.0021631700000000, 0.0016252900000000, 0.0005904400000000 ] - [ 0.0011387300000000, -0.0000361200000000, 0.0026468900000000 ] - [ -0.0020964200000000, -0.0014492100000000, 0.0004230600000000 ] - [ 0.0007476800000000, -0.0013633300000000, -0.0013049100000000 ] - [ -0.0004901400000000, 0.0005380200000000, -0.0013046200000000 ] - [ 0.1227493500000000, -0.0397077000000000, 0.0958936600000000 ] - [ -0.0015238400000000, -0.0000869400000000, -0.0009123600000000 ] - [ -0.0028841400000000, -0.0005167200000000, -0.0044628000000000 ] - [ -0.0000138600000000, -0.0005310400000000, -0.0029981900000000 ] - [ -0.0021887300000000, 0.0011323000000000, -0.0019971900000000 ] - [ -0.0023736000000000, -0.0051748300000000, -0.0040971100000000 ] - [ 0.0011782000000000, 0.0004870700000000, 0.0085132600000000 ] - [ -0.0014598600000000, 0.0003145000000000, -0.0011321400000000 ] - [ -0.0012522700000000, 0.0002464700000000, -0.0007681600000000 ] - [ -0.0005805900000000, 0.0008137900000000, -0.0010028700000000 ] - [ 0.0019254700000000, -0.0002079400000000, 0.0016766400000000 ] - [ -0.0006156600000000, 0.0002457900000000, 0.0005004500000000 ] - [ 0.0029625200000000, 0.0003204200000000, 0.0022541100000000 ] - [ -0.0006509800000000, -0.0002319200000000, 0.0005412700000000 ] - [ -0.0012996800000000, -0.0007533500000000, -0.0014621900000000 ] - [ -0.0001092700000000, 0.0003569100000000, -0.0014427100000000 ]- atom: 17 displacement: [ -0.0099993316166090, 0.0000000000000000, -0.0001156166989833 ] forces: - [ 0.0039190400000000, 0.0026425900000000, 0.0020237600000000 ] - [ -0.0014885100000000, -0.0002594000000000, -0.0003692500000000 ] - [ -0.0020696600000000, -0.0008422200000000, 0.0006690200000000 ] - [ -0.0048107900000000, 0.0028368200000000, -0.0014844400000000 ] - [ -0.0002978300000000, 0.0005918500000000, -0.0006708900000000 ] - [ -0.0000335900000000, -0.0006178700000000, -0.0000098900000000 ] - [ 0.0041363000000000, 0.0036950800000000, 0.0008571000000000 ] - [ -0.0012364300000000, 0.0001994800000000, -0.0002098600000000 ] - [ -0.0106713800000000, -0.0204642200000000, -0.0043123900000000 ] - [ -0.0044213600000000, 0.0008876400000000, -0.0018090100000000 ] - [ 0.0019475000000000, 0.0000665300000000, 0.0024634300000000 ] - [ -0.0042220400000000, -0.0005486300000000, -0.0020421300000000 ] - [ -0.0097830600000000, -0.0212323900000000, 0.0076722400000000 ] - [ -0.0050960600000000, 0.0014319200000000, -0.0023740800000000 ] - [ 0.0132596500000000, 0.0005127700000000, -0.0218024000000000 ] - [ -0.0037790300000000, -0.0002821700000000, -0.0034244900000000 ] - [ 0.4119109200000000, 0.0095258900000000, 0.0253621600000000 ] - [ -0.0045307600000000, -0.0016955500000000, -0.0017848700000000 ] - [ -0.0092332500000000, 0.0010415900000000, -0.0063677400000000 ] - [ -0.0054945300000000, 0.0016826600000000, 0.0031121100000000 ] - [ -0.0028606200000000, 0.0033967800000000, 0.0017030400000000 ] - [ -0.0056748600000000, -0.0042415600000000, -0.0064800800000000 ] - [ -0.0036581100000000, 0.0008478400000000, 0.0122789700000000 ] - [ -0.0043124800000000, 0.0017338800000000, -0.0023099600000000 ] - [ -0.0020802100000000, -0.0011664700000000, 0.0001280900000000 ] - [ -0.0020539300000000, -0.0022229400000000, -0.0011079600000000 ] - [ 0.0068892000000000, -0.0064599400000000, 0.0009431400000000 ] - [ -0.0028627600000000, 0.0004167700000000, -0.0012288800000000 ] - [ 0.0084781900000000, 0.0017614500000000, 0.0089705800000000 ] - [ -0.0030628200000000, -0.0002228400000000, -0.0016250100000000 ] - [ -0.0018875500000000, -0.0003525400000000, -0.0027318400000000 ] - [ -0.0018685600000000, 0.0046560200000000, -0.0027269300000000 ] - [ -0.0015333100000000, 0.0052050100000000, 0.0337117500000000 ] - [ -0.0011769800000000, -0.0002328700000000, -0.0006743500000000 ] - [ 0.0012125000000000, 0.0001019700000000, -0.0025862500000000 ] - [ 0.0004196600000000, -0.0000602400000000, -0.0013761800000000 ] - [ -0.0014358100000000, 0.0003906700000000, 0.0002973500000000 ] - [ -0.0005423400000000, -0.0002949000000000, -0.0009124500000000 ] - [ 0.0044775500000000, 0.0005115600000000, 0.0187030400000000 ] - [ -0.0011256700000000, 0.0002230500000000, -0.0006770200000000 ] - [ -0.0008847500000000, -0.0002200600000000, 0.0000316800000000 ] - [ -0.0005996700000000, 0.0001118500000000, -0.0001355100000000 ] - [ 0.0011035500000000, -0.0000734600000000, 0.0009491000000000 ] - [ 0.0003094700000000, -0.0001326100000000, -0.0006352100000000 ] - [ 0.0016871300000000, 0.0001015700000000, 0.0011559400000000 ] - [ 0.0003015300000000, 0.0001422900000000, -0.0004737900000000 ] - [ -0.0009375800000000, 0.0000140400000000, -0.0004718200000000 ] - [ -0.0006660400000000, 0.0001301300000000, -0.0000286400000000 ] - [ -0.0558785100000000, -0.0577354800000000, -0.0372898900000000 ] - [ 0.0021417200000000, 0.0009562500000000, 0.0010197800000000 ] - [ 0.0048546400000000, 0.0002858200000000, 0.0029200600000000 ] - [ 0.0032154400000000, -0.0030526500000000, 0.0000460400000000 ] - [ -0.0001056500000000, -0.0004496000000000, -0.0008086400000000 ] - [ 0.0028676800000000, 0.0036323800000000, 0.0020602800000000 ] - [ -0.0012123800000000, 0.0021464400000000, -0.0032836900000000 ] - [ 0.0020173800000000, -0.0009059700000000, 0.0011511300000000 ] - [ -0.0781503600000000, -0.0551916400000000, 0.0594977200000000 ] - [ 0.0025954400000000, 0.0014885100000000, -0.0005030600000000 ] - [ 0.0032255600000000, -0.0012286200000000, 0.0016631000000000 ] - [ 0.0037944900000000, 0.0015251700000000, -0.0009995800000000 ] - [ 0.0009160200000000, -0.0005967000000000, 0.0020783300000000 ] - [ 0.0008782900000000, 0.0013275500000000, 0.0042262100000000 ] - [ -0.0066678000000000, -0.0000710700000000, -0.0204005100000000 ] - [ 0.0023718700000000, -0.0015335600000000, -0.0002137400000000 ] - [ 0.0008315900000000, -0.0004507300000000, -0.0001780600000000 ] - [ 0.0014944900000000, -0.0000350200000000, 0.0018430300000000 ] - [ -0.0020561000000000, 0.0003821600000000, -0.0021288800000000 ] - [ 0.0010694500000000, -0.0001015200000000, 0.0008376200000000 ] - [ -0.0015259500000000, 0.0044326000000000, -0.0069103800000000 ] - [ 0.0015426000000000, -0.0001641600000000, 0.0008000600000000 ] - [ 0.0006111800000000, 0.0016473300000000, 0.0043044900000000 ] - [ 0.0016846300000000, -0.0002833200000000, 0.0023665200000000 ] - [ -0.1369156500000000, 0.0683929500000000, 0.0396673800000000 ] - [ 0.0010329000000000, 0.0001978200000000, -0.0005447400000000 ] - [ 0.0021160800000000, -0.0003817600000000, 0.0047914300000000 ] - [ 0.0018271200000000, 0.0004225700000000, 0.0009939100000000 ] - [ 0.0033754100000000, -0.0016352200000000, -0.0008634000000000 ] - [ 0.0021034800000000, 0.0005331800000000, 0.0022088100000000 ] - [ -0.0001133500000000, 0.0007588300000000, -0.0157850500000000 ] - [ 0.0008942400000000, -0.0002201600000000, -0.0003913700000000 ] - [ 0.0013142800000000, -0.0002839900000000, 0.0004692500000000 ] - [ 0.0014726500000000, 0.0022377700000000, 0.0002516900000000 ] - [ -0.0053330100000000, 0.0069473800000000, -0.0014752200000000 ] - [ 0.0023397300000000, -0.0023135900000000, 0.0008022000000000 ] - [ -0.0081270700000000, -0.0048252500000000, -0.0015316600000000 ] - [ 0.0023288800000000, 0.0022624700000000, 0.0009524200000000 ] - [ 0.0011473600000000, 0.0001330500000000, 0.0009131000000000 ] - [ 0.0018416500000000, -0.0031703600000000, 0.0025549400000000 ] - [ 0.0015369400000000, 0.0022341300000000, -0.0010684100000000 ] - [ 0.0014936800000000, 0.0011548900000000, -0.0008900100000000 ] - [ -0.0042456800000000, 0.0065397600000000, 0.0016437200000000 ] - [ 0.0010944300000000, -0.0003101800000000, 0.0012955200000000 ] - [ -0.0022000700000000, -0.0012730600000000, -0.0007566100000000 ] - [ 0.0010284500000000, 0.0001344300000000, 0.0014680200000000 ] - [ 0.0003193100000000, 0.0000504400000000, -0.0005756800000000 ] - [ 0.0015450500000000, -0.0018424500000000, -0.0005815200000000 ] - [ -0.1241808900000000, 0.0408993400000000, -0.0988443300000000 ] - [ 0.0022174900000000, -0.0003831500000000, 0.0026084500000000 ] - [ 0.0021810000000000, 0.0000481000000000, 0.0027525200000000 ] - [ -0.0006922500000000, 0.0000525600000000, 0.0012349000000000 ] - [ 0.0014924300000000, -0.0006600200000000, 0.0003015000000000 ] - [ 0.0016831400000000, 0.0056973500000000, 0.0024143000000000 ] - [ -0.0005015500000000, -0.0000196800000000, -0.0068121200000000 ] - [ 0.0021521700000000, 0.0001561200000000, 0.0028267700000000 ] - [ 0.0002872100000000, 0.0004433700000000, -0.0010870400000000 ] - [ -0.0003958200000000, -0.0001244100000000, -0.0008589300000000 ] - [ -0.0009681500000000, 0.0008979400000000, 0.0001834300000000 ] - [ 0.0015803700000000, 0.0004452200000000, 0.0013550100000000 ] - [ -0.0019912600000000, -0.0010113700000000, -0.0003998300000000 ] - [ 0.0016172400000000, -0.0004596000000000, 0.0013142800000000 ] - [ 0.0003359100000000, 0.0000621000000000, -0.0003980300000000 ] - [ -0.0008695100000000, -0.0010485500000000, -0.0004267100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0037455100000000, -0.0027382100000000, 0.0057051200000000 ] - [ 0.0003956300000000, -0.0000895000000000, 0.0000714700000000 ] - [ 0.0008106500000000, -0.0012239600000000, -0.0004155700000000 ] - [ -0.0030544700000000, -0.0002093500000000, -0.0006780700000000 ] - [ -0.0007134200000000, 0.0010822900000000, -0.0002522300000000 ] - [ 0.0008308600000000, 0.0006327600000000, -0.0000333200000000 ] - [ -0.0015965900000000, 0.0091111900000000, 0.0027534500000000 ] - [ 0.0003268500000000, 0.0001222000000000, 0.0000861000000000 ] - [ 0.0311026300000000, 0.0315974700000000, 0.0071197800000000 ] - [ 0.0009849400000000, -0.0003551400000000, 0.0002041300000000 ] - [ -0.0023288900000000, 0.0073464300000000, -0.0008274500000000 ] - [ 0.0016754500000000, 0.0023749100000000, 0.0008855900000000 ] - [ 0.0213228600000000, 0.0226101600000000, -0.0021446300000000 ] - [ 0.0008635700000000, 0.0002651900000000, -0.0003014100000000 ] - [ 0.0021791400000000, -0.0088486100000000, -0.0140909900000000 ] - [ 0.0011491500000000, -0.0017912500000000, 0.0010990200000000 ] - [ -0.0108426900000000, -0.4563978700000000, -0.0103465800000000 ] - [ 0.0005814300000000, -0.0012018800000000, 0.0000375200000000 ] - [ 0.0021108100000000, -0.0110006600000000, 0.0030879100000000 ] - [ 0.0028180800000000, -0.0061403300000000, -0.0027887200000000 ] - [ -0.0023146100000000, 0.0018850000000000, 0.0009068400000000 ] - [ 0.0052083200000000, -0.0055071000000000, 0.0098263600000000 ] - [ -0.0002095000000000, 0.0076163800000000, -0.0036520500000000 ] - [ 0.0006205700000000, 0.0002240600000000, 0.0001558200000000 ] - [ 0.0011597200000000, 0.0045709100000000, -0.0033568700000000 ] - [ 0.0000250800000000, 0.0045808600000000, 0.0020067800000000 ] - [ -0.0053511100000000, 0.0140035400000000, 0.0008062500000000 ] - [ 0.0015176400000000, -0.0002478300000000, 0.0006890400000000 ] - [ -0.0005284600000000, 0.0081487600000000, -0.0096716600000000 ] - [ 0.0013405000000000, 0.0012133600000000, 0.0005843600000000 ] - [ 0.0034881500000000, 0.0021097500000000, 0.0057913200000000 ] - [ -0.0014534800000000, 0.0021132500000000, -0.0013910600000000 ] - [ -0.0031359300000000, 0.0032391700000000, 0.0195160300000000 ] - [ -0.0005180400000000, -0.0001669000000000, 0.0002160400000000 ] - [ 0.0007348800000000, -0.0001217800000000, 0.0001796300000000 ] - [ 0.0006513600000000, -0.0001067200000000, -0.0002595700000000 ] - [ -0.0009274400000000, -0.0001998400000000, -0.0012130600000000 ] - [ 0.0011007200000000, -0.0002287300000000, 0.0008338900000000 ] - [ -0.0041665600000000, 0.0013887500000000, -0.0208550500000000 ] - [ -0.0005492200000000, 0.0001161200000000, 0.0001874500000000 ] - [ -0.0005482200000000, -0.0000152100000000, 0.0004750800000000 ] - [ -0.0007878400000000, 0.0000870800000000, 0.0001363000000000 ] - [ 0.0003126800000000, 0.0001121700000000, -0.0010196600000000 ] - [ 0.0008433000000000, -0.0001483000000000, 0.0001508300000000 ] - [ 0.0007182100000000, 0.0026962700000000, -0.0004013400000000 ] - [ 0.0007941100000000, 0.0002145600000000, 0.0002133100000000 ] - [ -0.0002763100000000, 0.0003759000000000, 0.0005945600000000 ] - [ -0.0008375600000000, 0.0003736300000000, -0.0005334000000000 ] - [ 0.0540641900000000, 0.1836654200000000, 0.1008616700000000 ] - [ -0.0005881900000000, -0.0006172900000000, 0.0000034000000000 ] - [ -0.0086627300000000, 0.0060494500000000, -0.0022512600000000 ] - [ -0.0003519900000000, 0.0014110000000000, -0.0004806500000000 ] - [ 0.0006124000000000, -0.0006812800000000, -0.0001444400000000 ] - [ -0.0022500800000000, -0.0011194800000000, -0.0028355800000000 ] - [ 0.0028453000000000, -0.0046073500000000, 0.0011216100000000 ] - [ -0.0008260500000000, 0.0008485300000000, -0.0001626500000000 ] - [ 0.0525006100000000, 0.1017637100000000, -0.0781073300000000 ] - [ 0.0002094500000000, 0.0006721600000000, -0.0010182800000000 ] - [ -0.0005475000000000, 0.0030344400000000, 0.0022592800000000 ] - [ -0.0061770200000000, 0.0041236400000000, 0.0015224300000000 ] - [ 0.0004160000000000, -0.0000001600000000, 0.0005150900000000 ] - [ 0.0009661200000000, 0.0038928300000000, 0.0013266400000000 ] - [ -0.0039902900000000, 0.0011000600000000, -0.0104471400000000 ] - [ -0.0000096500000000, -0.0001076400000000, -0.0011407400000000 ] - [ 0.0010578200000000, -0.0027430100000000, 0.0023147700000000 ] - [ -0.0000364700000000, -0.0011507300000000, 0.0000235100000000 ] - [ 0.0006450200000000, -0.0033413800000000, -0.0010784100000000 ] - [ -0.0009072000000000, -0.0006564900000000, -0.0015209900000000 ] - [ -0.0035103600000000, -0.0043976100000000, 0.0071100700000000 ] - [ -0.0004695000000000, 0.0001201600000000, -0.0012574600000000 ] - [ -0.0020822600000000, -0.0025592100000000, -0.0073404000000000 ] - [ 0.0004300000000000, 0.0001449200000000, 0.0013241900000000 ] - [ -0.0705921800000000, 0.0786851000000000, 0.0289648000000000 ] - [ -0.0009866700000000, 0.0005828200000000, -0.0009961300000000 ] - [ 0.0016193600000000, 0.0032186700000000, 0.0004855900000000 ] - [ -0.0000269600000000, 0.0008962400000000, 0.0016901700000000 ] - [ 0.0028139400000000, -0.0005468200000000, 0.0007221600000000 ] - [ -0.0009661900000000, 0.0016215000000000, -0.0002554900000000 ] - [ -0.0002320000000000, -0.0015828800000000, 0.0127783000000000 ] - [ -0.0008225000000000, -0.0002345200000000, -0.0010708200000000 ] - [ -0.0009788800000000, -0.0029924100000000, 0.0000926700000000 ] - [ -0.0041865400000000, -0.0058611000000000, -0.0012358600000000 ] - [ 0.0039689700000000, -0.0114088200000000, 0.0028948800000000 ] - [ -0.0002832600000000, -0.0005233900000000, -0.0002285800000000 ] - [ 0.0009753200000000, 0.0013104800000000, 0.0031916200000000 ] - [ -0.0004332400000000, 0.0003122400000000, -0.0003974100000000 ] - [ -0.0019429900000000, 0.0021916500000000, -0.0015195600000000 ] - [ 0.0007672500000000, 0.0001854600000000, 0.0010499700000000 ] - [ -0.0043011100000000, -0.0048846600000000, 0.0001695700000000 ] - [ 0.0000266300000000, -0.0008955500000000, -0.0006390100000000 ] - [ 0.0036384500000000, -0.0098906100000000, -0.0016112500000000 ] - [ -0.0009431000000000, 0.0006409900000000, 0.0007900500000000 ] - [ -0.0014114300000000, -0.0041069500000000, 0.0032292800000000 ] - [ -0.0011561900000000, -0.0012194200000000, 0.0007959600000000 ] - [ 0.0010115900000000, -0.0027905100000000, -0.0025536800000000 ] - [ 0.0010098300000000, -0.0015821700000000, -0.0010037900000000 ] - [ -0.0400604700000000, 0.0501650100000000, -0.0420030100000000 ] - [ -0.0000908000000000, 0.0002166200000000, 0.0002479400000000 ] - [ -0.0008087000000000, 0.0011906500000000, -0.0021747300000000 ] - [ -0.0008343800000000, 0.0025747500000000, 0.0025990100000000 ] - [ 0.0002561000000000, -0.0002352400000000, -0.0002145800000000 ] - [ -0.0077001300000000, 0.0000563800000000, -0.0091011800000000 ] - [ -0.0016191600000000, -0.0023844600000000, 0.0030287200000000 ] - [ 0.0000541700000000, 0.0002417700000000, 0.0005378700000000 ] - [ -0.0008499400000000, -0.0004027200000000, -0.0007121500000000 ] - [ 0.0005117500000000, -0.0015136600000000, -0.0016976700000000 ] - [ 0.0008875900000000, -0.0028996900000000, 0.0018073100000000 ] - [ -0.0001105400000000, 0.0000817700000000, 0.0008806800000000 ] - [ 0.0007689700000000, -0.0038163700000000, 0.0022015100000000 ] - [ 0.0001365800000000, -0.0004462400000000, 0.0007605200000000 ] - [ -0.0019809200000000, -0.0013116700000000, -0.0018372800000000 ] - [ -0.0002472500000000, -0.0009598100000000, -0.0003510300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037453400000000, 0.0027224800000000, -0.0056843600000000 ] - [ -0.0003977400000000, 0.0000916300000000, -0.0000733700000000 ] - [ -0.0008118300000000, 0.0012213800000000, 0.0004154100000000 ] - [ 0.0030417000000000, 0.0002012800000000, 0.0006732300000000 ] - [ 0.0007169900000000, -0.0010805900000000, 0.0002537200000000 ] - [ -0.0008300600000000, -0.0006269200000000, 0.0000296700000000 ] - [ 0.0016229900000000, -0.0091718700000000, -0.0027949100000000 ] - [ -0.0003297800000000, -0.0001195200000000, -0.0000870400000000 ] - [ -0.0310504500000000, -0.0321234300000000, -0.0069879700000000 ] - [ -0.0009852800000000, -0.0001994800000000, -0.0002084200000000 ] - [ 0.0023398100000000, -0.0067864800000000, 0.0008357700000000 ] - [ -0.0016944500000000, -0.0018307500000000, -0.0008923900000000 ] - [ -0.0214110400000000, -0.0231059700000000, 0.0022753000000000 ] - [ -0.0008700300000000, -0.0008055000000000, 0.0002987800000000 ] - [ -0.0021703800000000, 0.0093496100000000, 0.0141318800000000 ] - [ -0.0011576700000000, 0.0023448800000000, -0.0011047000000000 ] - [ 0.0062757800000000, 0.4497723300000000, 0.0011804300000000 ] - [ -0.0013236700000000, -0.0002711000000000, -0.0006128400000000 ] - [ -0.0013921200000000, 0.0095306200000000, -0.0025297400000000 ] - [ -0.0020607500000000, 0.0046631200000000, 0.0033612600000000 ] - [ 0.0030412300000000, -0.0003937800000000, -0.0003306700000000 ] - [ -0.0045111400000000, 0.0070537700000000, -0.0093347300000000 ] - [ -0.0005255600000000, -0.0061152100000000, 0.0030503100000000 ] - [ -0.0013712800000000, 0.0012584800000000, -0.0007318400000000 ] - [ -0.0018847400000000, -0.0060573200000000, 0.0028048500000000 ] - [ -0.0007783600000000, -0.0060503200000000, -0.0025709200000000 ] - [ 0.0060991700000000, -0.0154937000000000, -0.0001956200000000 ] - [ -0.0007768200000000, -0.0012240700000000, -0.0001221800000000 ] - [ 0.0013005200000000, -0.0066719500000000, 0.0101808600000000 ] - [ -0.0005964800000000, 0.0002542600000000, -0.0000172100000000 ] - [ -0.0042238600000000, -0.0006405700000000, -0.0063804400000000 ] - [ 0.0007128000000000, -0.0006425900000000, 0.0008127100000000 ] - [ 0.0018873300000000, -0.0035246100000000, -0.0195646200000000 ] - [ -0.0008190300000000, -0.0001454900000000, -0.0001634400000000 ] - [ 0.0005990900000000, -0.0001905800000000, -0.0002271600000000 ] - [ 0.0006830200000000, -0.0002063400000000, 0.0002026700000000 ] - [ 0.0022554400000000, 0.0005187300000000, 0.0011575600000000 ] - [ 0.0002342700000000, 0.0005502700000000, -0.0008712900000000 ] - [ 0.0027906300000000, -0.0010681300000000, 0.0208743000000000 ] - [ -0.0007882200000000, 0.0002007800000000, -0.0001447200000000 ] - [ -0.0007877600000000, -0.0002973900000000, -0.0004276700000000 ] - [ -0.0005517800000000, -0.0004011000000000, -0.0000958000000000 ] - [ 0.0010230200000000, -0.0004245800000000, 0.0009743800000000 ] - [ 0.0004909100000000, -0.0001642000000000, -0.0002027200000000 ] - [ 0.0006223600000000, -0.0023626700000000, 0.0003537900000000 ] - [ 0.0005408000000000, 0.0001025900000000, -0.0002664200000000 ] - [ -0.0010612200000000, -0.0000597900000000, -0.0005463800000000 ] - [ -0.0004996700000000, -0.0000563500000000, 0.0005856100000000 ] - [ -0.0504172500000000, -0.1766634500000000, -0.0943771200000000 ] - [ 0.0002854800000000, -0.0004870800000000, 0.0002347300000000 ] - [ 0.0089671600000000, -0.0071634300000000, 0.0020086100000000 ] - [ 0.0006499800000000, -0.0025059200000000, 0.0002328900000000 ] - [ -0.0003143100000000, 0.0017811700000000, -0.0001009200000000 ] - [ 0.0025660900000000, 0.0022296600000000, 0.0026119600000000 ] - [ -0.0031488500000000, 0.0056974200000000, -0.0008702400000000 ] - [ 0.0005265400000000, 0.0002577800000000, 0.0004050700000000 ] - [ -0.0538892900000000, -0.1024204600000000, 0.0798801000000000 ] - [ 0.0008565000000000, 0.0006436500000000, -0.0008702700000000 ] - [ -0.0005116600000000, -0.0017247500000000, -0.0003688100000000 ] - [ 0.0051017900000000, -0.0028203300000000, 0.0003523700000000 ] - [ -0.0014765500000000, -0.0013101400000000, 0.0013681600000000 ] - [ -0.0020414000000000, -0.0052289500000000, 0.0005593900000000 ] - [ 0.0050444500000000, -0.0024155600000000, 0.0085817400000000 ] - [ 0.0010775000000000, -0.0012069400000000, -0.0007485900000000 ] - [ -0.0003779400000000, 0.0022826400000000, -0.0006272500000000 ] - [ 0.0007320600000000, 0.0006866200000000, 0.0016698200000000 ] - [ -0.0013438500000000, 0.0028810600000000, -0.0006336600000000 ] - [ 0.0002150800000000, 0.0001944200000000, -0.0001711300000000 ] - [ 0.0027834800000000, 0.0048484700000000, -0.0088204700000000 ] - [ -0.0002161900000000, 0.0003477400000000, -0.0004299800000000 ] - [ 0.0027688500000000, 0.0030317800000000, 0.0090592500000000 ] - [ 0.0002647500000000, 0.0003256000000000, 0.0003732500000000 ] - [ 0.0721144100000000, -0.0787567800000000, -0.0319463700000000 ] - [ 0.0000191500000000, 0.0001110200000000, -0.0008634600000000 ] - [ -0.0006594600000000, -0.0025364500000000, 0.0013649700000000 ] - [ 0.0009905700000000, -0.0002023100000000, 0.0001711800000000 ] - [ -0.0018411000000000, -0.0001477800000000, 0.0011292600000000 ] - [ 0.0019414100000000, -0.0023270800000000, 0.0021066300000000 ] - [ -0.0007113400000000, 0.0008950600000000, -0.0145781100000000 ] - [ -0.0001368200000000, -0.0004514400000000, -0.0007789900000000 ] - [ 0.0006744100000000, 0.0018929200000000, 0.0001432200000000 ] - [ 0.0038790600000000, 0.0047464900000000, 0.0014677900000000 ] - [ -0.0036444700000000, 0.0103364800000000, -0.0031659900000000 ] - [ 0.0005893800000000, -0.0005875100000000, -0.0000103500000000 ] - [ -0.0006612300000000, -0.0001675000000000, -0.0034162300000000 ] - [ 0.0007339100000000, 0.0007907500000000, 0.0001511400000000 ] - [ 0.0016437400000000, -0.0010832200000000, 0.0017644600000000 ] - [ -0.0010821900000000, 0.0009499100000000, -0.0008097300000000 ] - [ 0.0053821500000000, 0.0062250000000000, -0.0020634900000000 ] - [ 0.0010431900000000, 0.0022127400000000, -0.0012514300000000 ] - [ -0.0047336500000000, 0.0112015700000000, 0.0034739200000000 ] - [ -0.0001224200000000, 0.0006751900000000, 0.0010946000000000 ] - [ 0.0003371200000000, 0.0027955300000000, -0.0013355200000000 ] - [ 0.0000982400000000, -0.0000821000000000, 0.0010842600000000 ] - [ 0.0000455300000000, 0.0014886800000000, 0.0006755700000000 ] - [ 0.0000560900000000, 0.0002756000000000, -0.0008804100000000 ] - [ 0.0405521700000000, -0.0511097900000000, 0.0434854300000000 ] - [ 0.0007862100000000, -0.0006795700000000, 0.0014489200000000 ] - [ 0.0001173900000000, -0.0016539400000000, 0.0004825400000000 ] - [ 0.0001374700000000, -0.0030359400000000, -0.0043098500000000 ] - [ -0.0009424400000000, 0.0006976500000000, -0.0014763600000000 ] - [ 0.0071146000000000, 0.0004042700000000, 0.0074564600000000 ] - [ 0.0022991800000000, 0.0028261300000000, -0.0013208900000000 ] - [ 0.0006376200000000, 0.0002236700000000, 0.0011571600000000 ] - [ -0.0001175400000000, 0.0010998100000000, -0.0011453700000000 ] - [ -0.0014656000000000, 0.0022012200000000, -0.0001584400000000 ] - [ 0.0000745800000000, 0.0035919700000000, 0.0000339200000000 ] - [ 0.0010776300000000, 0.0006132500000000, 0.0009737200000000 ] - [ 0.0001780700000000, 0.0031241400000000, -0.0003320900000000 ] - [ 0.0008286600000000, -0.0002416000000000, 0.0010978300000000 ] - [ 0.0010226300000000, 0.0006281100000000, -0.0000165500000000 ] - [ -0.0007207300000000, 0.0002709800000000, -0.0015052000000000 ]- atom: 17 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ -0.0031860000000000, 0.0055476000000000, 0.0094757100000000 ] - [ 0.0003538900000000, 0.0000173400000000, 0.0001026100000000 ] - [ -0.0010045900000000, -0.0007770400000000, -0.0000710400000000 ] - [ 0.0026727700000000, -0.0009005600000000, -0.0020734600000000 ] - [ 0.0005257500000000, 0.0000583500000000, -0.0000271300000000 ] - [ -0.0005173000000000, -0.0000062500000000, 0.0008627100000000 ] - [ 0.0016924200000000, 0.0050036800000000, -0.0013941200000000 ] - [ -0.0001046500000000, 0.0000435600000000, -0.0000286600000000 ] - [ 0.0132839500000000, 0.0091424100000000, -0.0034830500000000 ] - [ -0.0007620000000000, -0.0003327200000000, 0.0006538800000000 ] - [ -0.0016096900000000, 0.0009435400000000, 0.0024519200000000 ] - [ 0.0011367600000000, 0.0000695900000000, -0.0004562700000000 ] - [ -0.0241631900000000, -0.0258403200000000, -0.0057300600000000 ] - [ -0.0000711100000000, 0.0001122800000000, -0.0005297900000000 ] - [ 0.0031737200000000, -0.0045182100000000, 0.0376224200000000 ] - [ 0.0006383400000000, -0.0002709200000000, 0.0008471200000000 ] - [ 0.1288347700000000, 0.0003956600000000, -0.4625965800000000 ] - [ -0.0004046400000000, -0.0007564900000000, -0.0001928300000000 ] - [ 0.0032971400000000, -0.0027442300000000, -0.0029456700000000 ] - [ -0.0043834300000000, 0.0029956200000000, 0.0059463200000000 ] - [ -0.0021249300000000, 0.0022473200000000, 0.0030150400000000 ] - [ 0.0045969400000000, 0.0080243100000000, -0.0024348700000000 ] - [ -0.0135501900000000, 0.0038692200000000, 0.0197115000000000 ] - [ 0.0001586000000000, 0.0006605600000000, -0.0001725400000000 ] - [ -0.0001464800000000, 0.0012723100000000, -0.0027404000000000 ] - [ -0.0013099500000000, -0.0041452400000000, -0.0031783900000000 ] - [ 0.0019649500000000, -0.0031878700000000, 0.0042815600000000 ] - [ 0.0006526000000000, -0.0007100800000000, 0.0004992500000000 ] - [ -0.0049249400000000, -0.0082211100000000, -0.0019925800000000 ] - [ 0.0009504500000000, 0.0006788100000000, 0.0005435900000000 ] - [ 0.0013765400000000, 0.0013906900000000, 0.0027614000000000 ] - [ 0.0013635600000000, -0.0036295100000000, 0.0027580900000000 ] - [ -0.0228824300000000, 0.0177189200000000, 0.0292535100000000 ] - [ -0.0005872100000000, -0.0001450900000000, 0.0000125400000000 ] - [ 0.0010991200000000, -0.0003048100000000, 0.0012001200000000 ] - [ 0.0011197900000000, -0.0004250300000000, 0.0026810200000000 ] - [ -0.0014714000000000, 0.0000418700000000, -0.0008974600000000 ] - [ 0.0005626700000000, 0.0002585500000000, -0.0030521100000000 ] - [ -0.0001491200000000, -0.0051685500000000, 0.0268390700000000 ] - [ -0.0006734300000000, 0.0001488100000000, 0.0000871000000000 ] - [ -0.0007214500000000, -0.0001364000000000, 0.0003889500000000 ] - [ -0.0006155400000000, -0.0004332400000000, -0.0009428200000000 ] - [ 0.0007202000000000, -0.0000683900000000, 0.0021154100000000 ] - [ 0.0007643600000000, -0.0001659500000000, 0.0000664900000000 ] - [ 0.0003552800000000, 0.0002725300000000, -0.0032124700000000 ] - [ 0.0006933000000000, 0.0001536700000000, 0.0000405600000000 ] - [ -0.0004752900000000, 0.0002188000000000, 0.0000862300000000 ] - [ -0.0007504300000000, 0.0001527600000000, 0.0010562200000000 ] - [ 0.0101320400000000, 0.0639043900000000, 0.0760772900000000 ] - [ -0.0001470600000000, -0.0006005900000000, 0.0000492100000000 ] - [ -0.0034881200000000, 0.0021831500000000, 0.0010391500000000 ] - [ 0.0010054200000000, -0.0018413500000000, -0.0002570200000000 ] - [ 0.0002804200000000, -0.0000692200000000, -0.0011107700000000 ] - [ -0.0002717200000000, -0.0004798400000000, 0.0004400500000000 ] - [ 0.0021532700000000, -0.0004410100000000, -0.0036624300000000 ] - [ -0.0004328800000000, 0.0006754300000000, 0.0000662500000000 ] - [ -0.0797129800000000, -0.0911409500000000, 0.1416221900000000 ] - [ 0.0005704700000000, 0.0006934500000000, -0.0009766300000000 ] - [ -0.0002635500000000, 0.0016171900000000, 0.0029109900000000 ] - [ 0.0068196100000000, -0.0019294500000000, 0.0009099700000000 ] - [ -0.0000701200000000, -0.0002720400000000, -0.0005792700000000 ] - [ -0.0043788400000000, -0.0048292300000000, -0.0018770200000000 ] - [ 0.0053872500000000, -0.0078979700000000, -0.0189379800000000 ] - [ 0.0002549600000000, -0.0004590300000000, -0.0009744600000000 ] - [ 0.0011593300000000, -0.0010705400000000, 0.0011813900000000 ] - [ 0.0006986300000000, 0.0001477700000000, 0.0023210400000000 ] - [ -0.0007862500000000, -0.0000382100000000, -0.0034272900000000 ] - [ -0.0004633600000000, -0.0001472700000000, -0.0010688300000000 ] - [ -0.0002291300000000, 0.0018284200000000, 0.0046267900000000 ] - [ -0.0008325500000000, 0.0004730200000000, -0.0008798100000000 ] - [ -0.0009560600000000, -0.0008183700000000, -0.0016666100000000 ] - [ -0.0003810400000000, 0.0006654300000000, -0.0010201100000000 ] - [ -0.0833701700000000, 0.0456927800000000, 0.0718200700000000 ] - [ -0.0004514800000000, 0.0003111100000000, -0.0008592800000000 ] - [ -0.0023065100000000, 0.0007106200000000, 0.0010910600000000 ] - [ 0.0013913800000000, 0.0004409400000000, -0.0018054100000000 ] - [ 0.0033700600000000, -0.0011810100000000, -0.0004159000000000 ] - [ -0.0005357400000000, -0.0013385700000000, 0.0029450800000000 ] - [ 0.0053278300000000, 0.0036002400000000, -0.0196633100000000 ] - [ -0.0006839600000000, -0.0004090300000000, -0.0009676900000000 ] - [ -0.0004532100000000, -0.0017249900000000, 0.0004479300000000 ] - [ 0.0044894300000000, 0.0048932800000000, 0.0024129400000000 ] - [ -0.0022031200000000, 0.0059970800000000, -0.0006462900000000 ] - [ 0.0001573400000000, -0.0006217300000000, -0.0001112200000000 ] - [ 0.0048187800000000, 0.0076980300000000, -0.0040492800000000 ] - [ -0.0002205300000000, 0.0003969900000000, -0.0002781100000000 ] - [ -0.0008523000000000, 0.0011227200000000, -0.0008229800000000 ] - [ -0.0035248300000000, 0.0050041800000000, -0.0032602100000000 ] - [ -0.0021232700000000, -0.0020780300000000, 0.0005497800000000 ] - [ 0.0013736100000000, 0.0020828400000000, -0.0014438500000000 ] - [ -0.0006740600000000, -0.0010298100000000, 0.0019588300000000 ] - [ -0.0005325200000000, 0.0007064300000000, 0.0007594800000000 ] - [ 0.0012050100000000, 0.0013089000000000, -0.0007132700000000 ] - [ -0.0008128400000000, -0.0006755100000000, 0.0009744700000000 ] - [ 0.0008259600000000, -0.0012429500000000, -0.0020310800000000 ] - [ -0.0003745400000000, 0.0008353500000000, -0.0005587700000000 ] - [ 0.0520529200000000, -0.0281563600000000, 0.1116846600000000 ] - [ 0.0003971100000000, -0.0001305500000000, 0.0005704400000000 ] - [ -0.0011959800000000, -0.0002392700000000, -0.0012152900000000 ] - [ 0.0020854000000000, -0.0009358200000000, -0.0085211600000000 ] - [ 0.0003857400000000, -0.0002573300000000, -0.0007031500000000 ] - [ -0.0020121300000000, -0.0024975300000000, 0.0085804600000000 ] - [ 0.0028290200000000, -0.0000763700000000, -0.0082307400000000 ] - [ 0.0000931600000000, 0.0001821300000000, 0.0008811500000000 ] - [ -0.0004944100000000, 0.0001781700000000, -0.0007111500000000 ] - [ -0.0007247300000000, 0.0014374500000000, 0.0005711200000000 ] - [ 0.0010182100000000, 0.0005328200000000, -0.0013075900000000 ] - [ 0.0002741400000000, 0.0003109000000000, 0.0008512900000000 ] - [ 0.0008305100000000, 0.0006750800000000, 0.0029709500000000 ] - [ 0.0002857200000000, -0.0002913100000000, 0.0008208100000000 ] - [ -0.0010576400000000, -0.0006195500000000, -0.0012569100000000 ] - [ -0.0000536500000000, 0.0006837400000000, -0.0023320100000000 ]- atom: 17 displacement: [ 0.0034831139475240, 0.0000000000000000, -0.0093737888406217 ] forces: - [ 0.0031601300000000, -0.0054670500000000, -0.0093933000000000 ] - [ -0.0003536900000000, -0.0000171800000000, -0.0001055800000000 ] - [ 0.0010058900000000, 0.0007768300000000, 0.0000744600000000 ] - [ -0.0026662000000000, 0.0009030200000000, 0.0020641800000000 ] - [ -0.0005225500000000, -0.0000592500000000, 0.0000208800000000 ] - [ 0.0005147800000000, 0.0000040400000000, -0.0008680900000000 ] - [ -0.0016927800000000, -0.0049987600000000, 0.0014091600000000 ] - [ 0.0001063100000000, -0.0000430800000000, 0.0000262800000000 ] - [ -0.0132948000000000, -0.0097281800000000, 0.0034670000000000 ] - [ 0.0007607700000000, -0.0002211000000000, -0.0006537100000000 ] - [ 0.0016318700000000, -0.0003896900000000, -0.0024488400000000 ] - [ -0.0011371900000000, 0.0004927400000000, 0.0004582800000000 ] - [ 0.0241982400000000, 0.0252641900000000, 0.0057189800000000 ] - [ 0.0000618400000000, -0.0006729300000000, 0.0005292000000000 ] - [ -0.0033773500000000, 0.0051418600000000, -0.0377016600000000 ] - [ -0.0006296300000000, 0.0008329500000000, -0.0008479400000000 ] - [ -0.1269750900000000, 0.0050668600000000, 0.4599799900000000 ] - [ -0.0003179400000000, -0.0007087100000000, -0.0003782800000000 ] - [ -0.0025782200000000, 0.0012940600000000, 0.0034787000000000 ] - [ 0.0050656600000000, -0.0044692800000000, -0.0054095400000000 ] - [ 0.0028503100000000, -0.0007760300000000, -0.0024327900000000 ] - [ -0.0038776100000000, -0.0065457700000000, 0.0030246700000000 ] - [ 0.0128056500000000, -0.0025241600000000, -0.0203210700000000 ] - [ -0.0008856500000000, 0.0008044900000000, -0.0003999000000000 ] - [ -0.0005784100000000, -0.0027410400000000, 0.0021801200000000 ] - [ 0.0005926100000000, 0.0026864700000000, 0.0026081100000000 ] - [ -0.0012342800000000, 0.0017335600000000, -0.0037541200000000 ] - [ 0.0000720300000000, -0.0007544900000000, 0.0000654200000000 ] - [ 0.0056550000000000, 0.0097556900000000, 0.0026160400000000 ] - [ -0.0002266200000000, 0.0007908600000000, 0.0000242600000000 ] - [ -0.0020896000000000, 0.0000799000000000, -0.0033338500000000 ] - [ -0.0020879700000000, 0.0050960700000000, -0.0033336100000000 ] - [ 0.0219142200000000, -0.0184047200000000, -0.0295895700000000 ] - [ -0.0007491200000000, -0.0001677000000000, 0.0000228900000000 ] - [ 0.0002442100000000, -0.0000089100000000, -0.0012380300000000 ] - [ 0.0002178700000000, 0.0001110200000000, -0.0027083400000000 ] - [ 0.0028006200000000, 0.0002698300000000, 0.0008655100000000 ] - [ 0.0007771200000000, 0.0000547500000000, 0.0030026000000000 ] - [ -0.0012077500000000, 0.0053494400000000, -0.0266947300000000 ] - [ -0.0006645200000000, 0.0001645800000000, -0.0000530300000000 ] - [ -0.0006150900000000, -0.0001753900000000, -0.0003519800000000 ] - [ -0.0007208000000000, 0.0001186500000000, 0.0009810400000000 ] - [ 0.0006153800000000, -0.0002406800000000, -0.0021634000000000 ] - [ 0.0005746000000000, -0.0001462000000000, -0.0001032400000000 ] - [ 0.0009834700000000, 0.0000353600000000, 0.0031867700000000 ] - [ 0.0006445200000000, 0.0001593400000000, -0.0000823400000000 ] - [ -0.0008620400000000, 0.0000943900000000, -0.0000583000000000 ] - [ -0.0005884800000000, 0.0001610000000000, -0.0010294700000000 ] - [ -0.0097094000000000, -0.0638848800000000, -0.0759171600000000 ] - [ -0.0001697700000000, -0.0005298100000000, 0.0001707200000000 ] - [ 0.0038290200000000, -0.0033244000000000, -0.0012518600000000 ] - [ -0.0006757500000000, 0.0007059600000000, 0.0000401100000000 ] - [ 0.0000332500000000, 0.0011941900000000, 0.0008805200000000 ] - [ 0.0005885100000000, 0.0016035400000000, -0.0006735600000000 ] - [ -0.0024827700000000, 0.0016051800000000, 0.0038718500000000 ] - [ 0.0001172300000000, 0.0004434200000000, 0.0001612100000000 ] - [ 0.0764930500000000, 0.0861953800000000, -0.1379505100000000 ] - [ 0.0004861000000000, 0.0006192100000000, -0.0008997900000000 ] - [ -0.0007886000000000, -0.0003033500000000, -0.0010259800000000 ] - [ -0.0078646700000000, 0.0032663400000000, 0.0009816700000000 ] - [ -0.0009866000000000, -0.0010421500000000, 0.0024518400000000 ] - [ 0.0033383100000000, 0.0035115900000000, 0.0037291100000000 ] - [ -0.0043527000000000, 0.0066510600000000, 0.0171614100000000 ] - [ 0.0007948500000000, -0.0008464700000000, -0.0009017800000000 ] - [ -0.0004706200000000, 0.0006218700000000, 0.0005041500000000 ] - [ -0.0000072300000000, -0.0005972800000000, -0.0006261800000000 ] - [ 0.0000969500000000, -0.0004068600000000, 0.0017381600000000 ] - [ -0.0002286400000000, -0.0002998800000000, -0.0006415100000000 ] - [ -0.0004606700000000, -0.0013915700000000, -0.0063679100000000 ] - [ 0.0001417000000000, -0.0000277000000000, -0.0008197300000000 ] - [ 0.0016305000000000, 0.0012566100000000, 0.0033739900000000 ] - [ 0.0010665200000000, -0.0002185200000000, 0.0027096800000000 ] - [ 0.0859306800000000, -0.0475804500000000, -0.0745454500000000 ] - [ -0.0005090600000000, 0.0003854700000000, -0.0009692200000000 ] - [ 0.0032415400000000, -0.0000179300000000, 0.0007357300000000 ] - [ -0.0004301700000000, 0.0002561400000000, 0.0036170500000000 ] - [ -0.0024154700000000, 0.0004917800000000, 0.0022237600000000 ] - [ 0.0014830800000000, 0.0006450100000000, -0.0011256900000000 ] - [ -0.0062509500000000, -0.0042248100000000, 0.0178071700000000 ] - [ -0.0002670200000000, -0.0002788400000000, -0.0008644800000000 ] - [ 0.0001384300000000, 0.0006000100000000, -0.0002300800000000 ] - [ -0.0048260900000000, -0.0060419800000000, -0.0021960900000000 ] - [ 0.0025357000000000, -0.0071422600000000, 0.0004293100000000 ] - [ 0.0001657900000000, -0.0005135600000000, -0.0001124300000000 ] - [ -0.0044825300000000, -0.0066181100000000, 0.0038311200000000 ] - [ 0.0005329000000000, 0.0007282700000000, 0.0000528200000000 ] - [ 0.0005302900000000, 0.0000057800000000, 0.0010433700000000 ] - [ 0.0032130400000000, -0.0038736200000000, 0.0034740300000000 ] - [ 0.0031926000000000, 0.0034091100000000, -0.0024361400000000 ] - [ -0.0003211200000000, -0.0007775400000000, -0.0004374600000000 ] - [ -0.0003898700000000, 0.0023586100000000, -0.0000720600000000 ] - [ -0.0005295200000000, 0.0006149400000000, 0.0011280500000000 ] - [ -0.0022673700000000, -0.0026385800000000, 0.0025856200000000 ] - [ -0.0002428900000000, -0.0006370700000000, 0.0008984200000000 ] - [ 0.0002239400000000, -0.0000678400000000, 0.0001459700000000 ] - [ 0.0014280900000000, -0.0021443600000000, -0.0013176700000000 ] - [ -0.0541380400000000, 0.0287582200000000, -0.1120304500000000 ] - [ 0.0002942500000000, -0.0003154300000000, 0.0011265300000000 ] - [ 0.0005063000000000, -0.0002076000000000, -0.0004821600000000 ] - [ -0.0027339000000000, 0.0004979000000000, 0.0068278900000000 ] - [ -0.0010752900000000, 0.0007033600000000, -0.0010054600000000 ] - [ 0.0013348600000000, 0.0029530000000000, -0.0102922200000000 ] - [ -0.0021342600000000, 0.0005422100000000, 0.0099845800000000 ] - [ 0.0005906700000000, 0.0002626900000000, 0.0008065400000000 ] - [ -0.0004587800000000, 0.0005128500000000, -0.0011161500000000 ] - [ -0.0002420700000000, -0.0007381000000000, -0.0024072700000000 ] - [ -0.0000636100000000, 0.0001467500000000, 0.0031419500000000 ] - [ 0.0006859100000000, 0.0003858000000000, 0.0009591800000000 ] - [ 0.0001322200000000, -0.0013765200000000, -0.0011749800000000 ] - [ 0.0006683500000000, -0.0004008900000000, 0.0009997900000000 ] - [ 0.0000972900000000, -0.0000758300000000, -0.0005631200000000 ] - [ -0.0008861600000000, -0.0013697600000000, 0.0005114200000000 ]- atom: 33 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ -0.0003153700000000, -0.0000693200000000, 0.0000760300000000 ] - [ 0.0001368400000000, 0.0000311300000000, 0.0000421200000000 ] - [ 0.0003990300000000, 0.0004572400000000, 0.0001352000000000 ] - [ 0.0002492300000000, -0.0001340700000000, -0.0000452000000000 ] - [ -0.0000229000000000, -0.0000218500000000, -0.0000667500000000 ] - [ 0.0001512300000000, 0.0001155800000000, 0.0000940200000000 ] - [ -0.0009498500000000, 0.0012346700000000, -0.0004233400000000 ] - [ 0.0001890100000000, -0.0000541900000000, 0.0000184300000000 ] - [ 0.0001547600000000, 0.0003256100000000, 0.0001459000000000 ] - [ 0.0004533600000000, -0.0003307200000000, 0.0002472400000000 ] - [ -0.0008703500000000, 0.0000854300000000, -0.0004244300000000 ] - [ 0.0005614700000000, 0.0003784300000000, 0.0002116100000000 ] - [ -0.0012615000000000, -0.0013093000000000, -0.0001328100000000 ] - [ 0.0003819400000000, -0.0004958600000000, 0.0007056000000000 ] - [ 0.0021582400000000, -0.0033972400000000, 0.0035113100000000 ] - [ 0.0005791600000000, 0.0005753100000000, 0.0001234100000000 ] - [ 0.0005774700000000, -0.0029634200000000, -0.0234270100000000 ] - [ 0.0001512500000000, -0.0005839900000000, -0.0000092400000000 ] - [ -0.0001689400000000, -0.0008063000000000, 0.0005675400000000 ] - [ 0.0006277100000000, -0.0007190300000000, 0.0008982400000000 ] - [ 0.0024990500000000, -0.0008812500000000, -0.0012313600000000 ] - [ 0.0015738600000000, 0.0011802400000000, 0.0005825300000000 ] - [ -0.0057544800000000, 0.0044546200000000, -0.0013655700000000 ] - [ 0.0001002300000000, 0.0006175100000000, -0.0001171500000000 ] - [ -0.0004346800000000, -0.0008593600000000, -0.0002669900000000 ] - [ -0.0001485600000000, -0.0006131400000000, -0.0002555900000000 ] - [ -0.0000812800000000, -0.0003736500000000, 0.0001985500000000 ] - [ 0.0007323600000000, -0.0009200900000000, 0.0005230400000000 ] - [ -0.0006601200000000, 0.0007764400000000, -0.0004713700000000 ] - [ 0.0007408100000000, 0.0008654500000000, 0.0004490000000000 ] - [ -0.0003673600000000, 0.0009157000000000, -0.0003622200000000 ] - [ -0.0000934100000000, 0.0003398100000000, 0.0000228400000000 ] - [ -0.0441891300000000, 0.0163197000000000, 0.0021148600000000 ] - [ -0.0006040800000000, -0.0001500900000000, 0.0000761500000000 ] - [ 0.0006275700000000, -0.0001242000000000, -0.0003527000000000 ] - [ 0.0007549600000000, -0.0001846900000000, 0.0002750600000000 ] - [ 0.0011878000000000, 0.0002767600000000, 0.0011728000000000 ] - [ 0.0007264400000000, 0.0001530600000000, -0.0001357300000000 ] - [ -0.0001668600000000, 0.0000661800000000, 0.0011339400000000 ] - [ -0.0006164000000000, 0.0001478200000000, 0.0001340600000000 ] - [ -0.0006589200000000, -0.0001527600000000, -0.0000014200000000 ] - [ -0.0006590600000000, -0.0001670100000000, 0.0000088300000000 ] - [ 0.0006195200000000, -0.0001409800000000, -0.0000814100000000 ] - [ 0.0007031000000000, -0.0001587100000000, 0.0000372900000000 ] - [ 0.0006022400000000, 0.0001989200000000, -0.0001591800000000 ] - [ 0.0007053300000000, 0.0001569300000000, 0.0000285800000000 ] - [ -0.0006591900000000, 0.0001553500000000, 0.0000447400000000 ] - [ -0.0006591200000000, 0.0001664600000000, 0.0000887900000000 ] - [ 0.0004244400000000, -0.0021581500000000, -0.0000131600000000 ] - [ -0.0004154000000000, -0.0007551100000000, -0.0000159200000000 ] - [ 0.0002405000000000, -0.0005158900000000, -0.0003395400000000 ] - [ -0.0001188500000000, -0.0003375000000000, -0.0003112700000000 ] - [ 0.0002778900000000, 0.0012670300000000, 0.0003547100000000 ] - [ -0.0002303600000000, 0.0001912300000000, -0.0002837600000000 ] - [ 0.0013667600000000, -0.0005145300000000, 0.0008836800000000 ] - [ -0.0004238500000000, 0.0007396700000000, 0.0000150800000000 ] - [ 0.0062647000000000, 0.0016556800000000, -0.0042497700000000 ] - [ 0.0003069100000000, 0.0005443200000000, -0.0010570800000000 ] - [ -0.0005566000000000, 0.0005973700000000, 0.0002210100000000 ] - [ -0.0003377100000000, 0.0006085600000000, 0.0009064900000000 ] - [ -0.0011062400000000, -0.0008253200000000, 0.0015573400000000 ] - [ -0.0009979300000000, -0.0007829000000000, 0.0006290800000000 ] - [ 0.0127012700000000, -0.0044988200000000, -0.0036716400000000 ] - [ 0.0002938800000000, -0.0005690900000000, -0.0009711000000000 ] - [ 0.0004837200000000, -0.0001183000000000, 0.0009557000000000 ] - [ 0.0001953400000000, -0.0002443500000000, 0.0007651000000000 ] - [ -0.0001570100000000, -0.0002650900000000, -0.0006683500000000 ] - [ -0.0005274300000000, -0.0002432100000000, -0.0010579400000000 ] - [ 0.0000522100000000, -0.0002184000000000, -0.0005077200000000 ] - [ -0.0005396300000000, 0.0002582000000000, -0.0010166200000000 ] - [ 0.0003984900000000, 0.0001678700000000, 0.0008154800000000 ] - [ 0.0001765500000000, 0.0002697500000000, 0.0006188200000000 ] - [ 0.0271110900000000, -0.0108339500000000, 0.0238750600000000 ] - [ -0.0006580900000000, 0.0003576900000000, -0.0009697600000000 ] - [ 0.0006573800000000, 0.0003873100000000, 0.0011867700000000 ] - [ 0.0003683700000000, 0.0003490900000000, 0.0006709600000000 ] - [ -0.0018577600000000, 0.0004216500000000, 0.0013742800000000 ] - [ 0.0002028000000000, -0.0003116400000000, 0.0009908100000000 ] - [ 0.0012946800000000, -0.0003059700000000, -0.0024359600000000 ] - [ -0.0006371400000000, -0.0003572000000000, -0.0009939000000000 ] - [ -0.0001554200000000, -0.0004512400000000, 0.0000447600000000 ] - [ -0.0001471900000000, -0.0006226100000000, 0.0001025400000000 ] - [ 0.0003996300000000, -0.0007533900000000, -0.0000126700000000 ] - [ -0.0001101200000000, -0.0002972700000000, -0.0002812100000000 ] - [ 0.0011255200000000, 0.0012874100000000, 0.0001271600000000 ] - [ -0.0000992800000000, 0.0003448100000000, -0.0002072900000000 ] - [ -0.0002434200000000, 0.0004438000000000, 0.0001880500000000 ] - [ -0.0004985200000000, 0.0011164500000000, -0.0001143800000000 ] - [ 0.0005443800000000, 0.0006220600000000, -0.0009546500000000 ] - [ 0.0004321000000000, 0.0006186600000000, -0.0009858800000000 ] - [ -0.0002931400000000, 0.0003120400000000, 0.0009922700000000 ] - [ -0.0007008400000000, 0.0007567900000000, 0.0008816300000000 ] - [ -0.0002483000000000, -0.0005674600000000, 0.0010554900000000 ] - [ -0.0007167500000000, -0.0007593800000000, 0.0009062000000000 ] - [ 0.0006380800000000, -0.0007396900000000, -0.0009036900000000 ] - [ 0.0003675500000000, -0.0005124500000000, -0.0009613200000000 ] - [ -0.0012315400000000, 0.0015313200000000, 0.0028925700000000 ] - [ 0.0000543300000000, -0.0002622000000000, 0.0006558500000000 ] - [ -0.0004210600000000, -0.0002906500000000, -0.0010083600000000 ] - [ -0.0005746500000000, -0.0001001800000000, -0.0016565300000000 ] - [ -0.0011111000000000, 0.0007129600000000, -0.0013171800000000 ] - [ -0.0011148100000000, -0.0000251800000000, -0.0004089400000000 ] - [ 0.0006112400000000, -0.0008320300000000, -0.0012128500000000 ] - [ 0.0001744200000000, 0.0002357600000000, 0.0005988000000000 ] - [ -0.0004917500000000, 0.0003123100000000, -0.0009237900000000 ] - [ -0.0005165800000000, 0.0003613000000000, -0.0009002100000000 ] - [ 0.0006192800000000, 0.0003030500000000, 0.0009466300000000 ] - [ 0.0003722700000000, 0.0003472800000000, 0.0008649500000000 ] - [ 0.0007158700000000, -0.0004350300000000, 0.0010430700000000 ] - [ 0.0003588800000000, -0.0003278600000000, 0.0008912700000000 ] - [ -0.0005142100000000, -0.0003729100000000, -0.0009195500000000 ] - [ -0.0004802300000000, -0.0002996000000000, -0.0010178700000000 ]- atom: 33 displacement: [ -0.0099993316166090, 0.0000000000000000, -0.0001156166989833 ] forces: - [ 0.0003154800000000, 0.0000702600000000, -0.0000789200000000 ] - [ -0.0001367600000000, -0.0000314700000000, -0.0000420700000000 ] - [ -0.0003971100000000, -0.0004492600000000, -0.0001332200000000 ] - [ -0.0002487000000000, 0.0001355300000000, 0.0000449100000000 ] - [ 0.0000219200000000, 0.0000202900000000, 0.0000637800000000 ] - [ -0.0001502700000000, -0.0001147400000000, -0.0000938600000000 ] - [ 0.0009601700000000, -0.0012170600000000, 0.0004223600000000 ] - [ -0.0001867300000000, 0.0000534000000000, -0.0000183400000000 ] - [ -0.0001835600000000, -0.0008916200000000, -0.0001529600000000 ] - [ -0.0004474900000000, -0.0002186000000000, -0.0002462600000000 ] - [ 0.0008568400000000, 0.0004565900000000, 0.0004197600000000 ] - [ -0.0005619300000000, 0.0001701100000000, -0.0002124700000000 ] - [ 0.0012620600000000, 0.0007592300000000, 0.0001433600000000 ] - [ -0.0003797200000000, -0.0000613200000000, -0.0006938500000000 ] - [ -0.0021365900000000, 0.0039668600000000, -0.0035439700000000 ] - [ -0.0005724400000000, -0.0000203800000000, -0.0001244700000000 ] - [ -0.0010592600000000, 0.0016057200000000, 0.0230191000000000 ] - [ -0.0008827200000000, -0.0008874600000000, -0.0005632400000000 ] - [ 0.0008838100000000, -0.0006648000000000, 0.0000148600000000 ] - [ 0.0001139000000000, -0.0007574200000000, -0.0003206400000000 ] - [ -0.0017326700000000, 0.0023279200000000, 0.0017756600000000 ] - [ -0.0008469800000000, 0.0002947000000000, -0.0000117700000000 ] - [ 0.0049664000000000, -0.0029848100000000, 0.0008250600000000 ] - [ -0.0008321500000000, 0.0008566600000000, -0.0004552700000000 ] - [ -0.0003112500000000, -0.0006253400000000, -0.0003075900000000 ] - [ -0.0005784500000000, -0.0008612400000000, -0.0003144200000000 ] - [ 0.0008159400000000, -0.0011079500000000, 0.0003685700000000 ] - [ 0.0000146500000000, -0.0005553600000000, 0.0000482400000000 ] - [ 0.0013916400000000, 0.0006920300000000, 0.0010431000000000 ] - [ 0.0000087700000000, 0.0006029100000000, 0.0001217400000000 ] - [ -0.0003758700000000, 0.0005650500000000, -0.0002168600000000 ] - [ -0.0006334400000000, 0.0011387200000000, -0.0005970600000000 ] - [ 0.0434533100000000, -0.0167728900000000, 0.0002731500000000 ] - [ -0.0007311700000000, -0.0001646700000000, -0.0000288200000000 ] - [ 0.0007080800000000, -0.0001901800000000, 0.0002921300000000 ] - [ 0.0005814200000000, -0.0001299900000000, -0.0003222800000000 ] - [ 0.0001604200000000, 0.0000398800000000, -0.0011992400000000 ] - [ 0.0006093200000000, 0.0001616000000000, 0.0000883100000000 ] - [ -0.0011673700000000, 0.0002497800000000, -0.0010899000000000 ] - [ -0.0007193700000000, 0.0001669800000000, -0.0000899200000000 ] - [ -0.0006771300000000, -0.0001622100000000, 0.0000525700000000 ] - [ -0.0006764400000000, -0.0001481700000000, 0.0000392700000000 ] - [ 0.0007161500000000, -0.0001738900000000, 0.0000331300000000 ] - [ 0.0006330900000000, -0.0001557700000000, -0.0000829400000000 ] - [ 0.0007339900000000, 0.0001160700000000, 0.0001117500000000 ] - [ 0.0006309600000000, 0.0001575000000000, -0.0000749900000000 ] - [ -0.0006773200000000, 0.0001597800000000, 0.0000025400000000 ] - [ -0.0006757600000000, 0.0001486900000000, -0.0000358600000000 ] - [ -0.0007421100000000, 0.0011194200000000, 0.0002778400000000 ] - [ 0.0001114600000000, -0.0003574500000000, 0.0002515600000000 ] - [ 0.0000700200000000, -0.0006031600000000, 0.0000971400000000 ] - [ 0.0004166100000000, -0.0007693100000000, 0.0000677900000000 ] - [ 0.0000249400000000, -0.0001421900000000, -0.0005824300000000 ] - [ 0.0005304200000000, 0.0009181100000000, 0.0000455400000000 ] - [ -0.0016532600000000, 0.0016177300000000, -0.0006440400000000 ] - [ 0.0001212100000000, 0.0003721200000000, 0.0002237500000000 ] - [ -0.0052408600000000, -0.0003651000000000, 0.0023600900000000 ] - [ 0.0007516400000000, 0.0007660500000000, -0.0008263300000000 ] - [ -0.0005081700000000, 0.0007128300000000, 0.0016525100000000 ] - [ -0.0007273900000000, 0.0007064100000000, 0.0009824400000000 ] - [ 0.0000349900000000, -0.0004899500000000, 0.0003392600000000 ] - [ -0.0000617400000000, -0.0005305100000000, 0.0012596500000000 ] - [ -0.0117150600000000, 0.0032388300000000, 0.0017583400000000 ] - [ 0.0007657300000000, -0.0007425300000000, -0.0009141800000000 ] - [ 0.0002137600000000, -0.0003434600000000, 0.0007370700000000 ] - [ 0.0004935100000000, -0.0002189300000000, 0.0009246700000000 ] - [ -0.0005385700000000, -0.0001999400000000, -0.0010244100000000 ] - [ -0.0001638200000000, -0.0002194700000000, -0.0006338100000000 ] - [ -0.0007373100000000, 0.0006841600000000, -0.0011819800000000 ] - [ -0.0001578500000000, 0.0002073700000000, -0.0006808400000000 ] - [ 0.0002997500000000, 0.0002983600000000, 0.0008858600000000 ] - [ 0.0005194000000000, 0.0001953000000000, 0.0010755200000000 ] - [ -0.0286925600000000, 0.0114374500000000, -0.0281853400000000 ] - [ -0.0003037900000000, 0.0003351300000000, -0.0008795100000000 ] - [ 0.0003146500000000, 0.0003080800000000, 0.0006743600000000 ] - [ 0.0005861900000000, 0.0003405100000000, 0.0011767800000000 ] - [ 0.0027689500000000, -0.0010970800000000, 0.0004835400000000 ] - [ 0.0007554300000000, -0.0003801800000000, 0.0008579500000000 ] - [ -0.0022595600000000, -0.0003848800000000, 0.0005964500000000 ] - [ -0.0003182400000000, -0.0003322700000000, -0.0008525200000000 ] - [ -0.0001407400000000, -0.0006509000000000, 0.0001953000000000 ] - [ -0.0001561100000000, -0.0004896600000000, 0.0001343100000000 ] - [ -0.0000991200000000, -0.0003598000000000, -0.0002252700000000 ] - [ 0.0004068500000000, -0.0008067200000000, 0.0000365700000000 ] - [ -0.0008295000000000, -0.0001745300000000, -0.0003718100000000 ] - [ 0.0003983700000000, 0.0007637500000000, -0.0000314800000000 ] - [ -0.0000570600000000, 0.0006644600000000, 0.0000552100000000 ] - [ 0.0001950400000000, -0.0000022500000000, 0.0003512100000000 ] - [ 0.0005197900000000, 0.0006906600000000, -0.0009252800000000 ] - [ 0.0006282400000000, 0.0006919800000000, -0.0008983200000000 ] - [ -0.0007705400000000, 0.0010067300000000, 0.0008995500000000 ] - [ -0.0003626800000000, 0.0005561900000000, 0.0010044300000000 ] - [ -0.0008067900000000, -0.0007384800000000, 0.0008281300000000 ] - [ -0.0003466500000000, -0.0005552600000000, 0.0009821400000000 ] - [ 0.0004277000000000, -0.0005735800000000, -0.0009825800000000 ] - [ 0.0006920200000000, -0.0007971000000000, -0.0009200000000000 ] - [ 0.0018916600000000, -0.0020084200000000, -0.0012187600000000 ] - [ 0.0006421900000000, -0.0002053300000000, 0.0010421100000000 ] - [ -0.0002722600000000, -0.0001752000000000, -0.0006866300000000 ] - [ -0.0001253300000000, -0.0003620100000000, -0.0000455300000000 ] - [ 0.0004050200000000, -0.0002404400000000, -0.0003832400000000 ] - [ 0.0004247600000000, 0.0004940300000000, -0.0012917200000000 ] - [ 0.0000869000000000, 0.0012841600000000, 0.0028825400000000 ] - [ 0.0005183500000000, 0.0002286400000000, 0.0010923100000000 ] - [ -0.0004693500000000, 0.0003807300000000, -0.0009322600000000 ] - [ -0.0004468600000000, 0.0003315600000000, -0.0009515100000000 ] - [ 0.0003423600000000, 0.0003897200000000, 0.0009031200000000 ] - [ 0.0005814000000000, 0.0003404400000000, 0.0009837500000000 ] - [ 0.0002405000000000, -0.0002549900000000, 0.0008090700000000 ] - [ 0.0005983500000000, -0.0003623900000000, 0.0009581500000000 ] - [ -0.0004471200000000, -0.0003200600000000, -0.0009308900000000 ] - [ -0.0004874600000000, -0.0003970300000000, -0.0008374900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000471500000000, -0.0000355600000000, -0.0002645700000000 ] - [ 0.0000191100000000, 0.0000067000000000, 0.0000034200000000 ] - [ 0.0004404700000000, 0.0001788000000000, 0.0000609500000000 ] - [ -0.0002093800000000, 0.0000674500000000, 0.0000230800000000 ] - [ -0.0000148700000000, -0.0000697000000000, 0.0000522200000000 ] - [ 0.0000664000000000, 0.0000342400000000, 0.0000551100000000 ] - [ 0.0012410900000000, 0.0042027000000000, -0.0015683700000000 ] - [ 0.0000100300000000, -0.0000055400000000, 0.0000014800000000 ] - [ -0.0008385100000000, -0.0002113200000000, 0.0007664200000000 ] - [ 0.0000710100000000, -0.0002824900000000, 0.0000064500000000 ] - [ -0.0008993500000000, 0.0014706300000000, 0.0000803200000000 ] - [ 0.0000944600000000, 0.0003760900000000, 0.0000317000000000 ] - [ -0.0000907600000000, -0.0006533900000000, -0.0001536200000000 ] - [ 0.0000543700000000, -0.0004544400000000, 0.0000016300000000 ] - [ -0.0015388600000000, -0.0016488600000000, -0.0038363900000000 ] - [ 0.0000425600000000, 0.0002614400000000, 0.0000762100000000 ] - [ -0.0060788000000000, 0.0025333600000000, 0.0169252500000000 ] - [ -0.0003125500000000, -0.0007407600000000, -0.0002416200000000 ] - [ 0.0006295600000000, -0.0006978600000000, 0.0005354200000000 ] - [ 0.0004748400000000, -0.0006868300000000, 0.0006055800000000 ] - [ 0.0001554800000000, 0.0003673000000000, 0.0000712700000000 ] - [ 0.0008228600000000, 0.0003425000000000, 0.0005560200000000 ] - [ -0.0000832800000000, 0.0020018700000000, 0.0054064100000000 ] - [ -0.0003155500000000, 0.0006890200000000, -0.0002506900000000 ] - [ -0.0006364600000000, -0.0004914800000000, -0.0006713900000000 ] - [ -0.0003152100000000, -0.0005900400000000, -0.0002374000000000 ] - [ 0.0004553500000000, -0.0004628900000000, 0.0002233900000000 ] - [ 0.0004255000000000, -0.0007150300000000, 0.0002999600000000 ] - [ 0.0004204900000000, 0.0032737200000000, 0.0004324400000000 ] - [ 0.0004087400000000, 0.0007841500000000, 0.0002839700000000 ] - [ -0.0004169500000000, 0.0009285000000000, -0.0002812700000000 ] - [ -0.0005192400000000, 0.0009491800000000, -0.0004029900000000 ] - [ 0.0159387500000000, -0.0404048400000000, 0.0054034100000000 ] - [ -0.0006606300000000, -0.0001593400000000, 0.0000321300000000 ] - [ 0.0006332400000000, -0.0002091900000000, 0.0000944500000000 ] - [ 0.0006947700000000, -0.0001566100000000, -0.0000041300000000 ] - [ 0.0007867500000000, -0.0000353400000000, -0.0001434400000000 ] - [ 0.0006629500000000, 0.0001165800000000, -0.0000485600000000 ] - [ -0.0005827100000000, 0.0002329100000000, 0.0005716300000000 ] - [ -0.0006587600000000, 0.0001539100000000, 0.0000361400000000 ] - [ -0.0006780400000000, -0.0001217400000000, 0.0000353300000000 ] - [ -0.0006635000000000, -0.0001224700000000, 0.0000551700000000 ] - [ 0.0006525700000000, -0.0000696300000000, -0.0001909200000000 ] - [ 0.0006690900000000, -0.0001540700000000, -0.0000220400000000 ] - [ 0.0007063700000000, 0.0002755600000000, 0.0001713100000000 ] - [ 0.0006676100000000, 0.0001599400000000, -0.0000179800000000 ] - [ -0.0006764800000000, 0.0001616100000000, 0.0000066300000000 ] - [ -0.0006651900000000, 0.0001621500000000, -0.0000072800000000 ] - [ -0.0012220600000000, 0.0029944100000000, 0.0010517700000000 ] - [ -0.0001855000000000, -0.0005840000000000, 0.0000995900000000 ] - [ 0.0001836000000000, -0.0006424700000000, -0.0003515900000000 ] - [ 0.0000723900000000, -0.0004598900000000, -0.0002651200000000 ] - [ 0.0004394500000000, 0.0007485200000000, -0.0000368800000000 ] - [ 0.0000144900000000, 0.0005042000000000, -0.0001983300000000 ] - [ 0.0004453400000000, -0.0004415700000000, -0.0013969000000000 ] - [ -0.0001938600000000, 0.0005918800000000, 0.0000993700000000 ] - [ 0.0015303000000000, 0.0004840900000000, -0.0023305100000000 ] - [ 0.0005047500000000, 0.0006720600000000, -0.0009571000000000 ] - [ -0.0007112400000000, 0.0007558100000000, 0.0009273200000000 ] - [ -0.0004978200000000, 0.0007365100000000, 0.0008803600000000 ] - [ -0.0005156100000000, -0.0005548700000000, 0.0008700000000000 ] - [ -0.0005765600000000, -0.0003529600000000, 0.0009767700000000 ] - [ -0.0034859300000000, 0.0104840900000000, -0.0055966300000000 ] - [ 0.0005031600000000, -0.0006324600000000, -0.0009585300000000 ] - [ 0.0006812600000000, -0.0006192500000000, 0.0011087200000000 ] - [ 0.0003269200000000, -0.0002650600000000, 0.0008296400000000 ] - [ -0.0002380400000000, -0.0003866100000000, -0.0010022400000000 ] - [ -0.0003785500000000, -0.0002571400000000, -0.0008830600000000 ] - [ -0.0002980400000000, -0.0006421900000000, -0.0012464600000000 ] - [ -0.0003379000000000, 0.0002185100000000, -0.0008631600000000 ] - [ 0.0003945200000000, 0.0001625200000000, 0.0008467900000000 ] - [ 0.0003700300000000, 0.0002198700000000, 0.0008966200000000 ] - [ -0.0095818600000000, 0.0194330800000000, -0.0181610400000000 ] - [ -0.0005111100000000, 0.0003590200000000, -0.0009371900000000 ] - [ 0.0004419000000000, 0.0003191800000000, 0.0007400600000000 ] - [ 0.0004481800000000, 0.0003402000000000, 0.0008899000000000 ] - [ 0.0005662300000000, 0.0002228200000000, 0.0011652000000000 ] - [ 0.0003775600000000, -0.0001824600000000, 0.0009475600000000 ] - [ 0.0001140200000000, -0.0001427500000000, -0.0017087100000000 ] - [ -0.0005001800000000, -0.0003337000000000, -0.0009402300000000 ] - [ -0.0000581300000000, -0.0004750200000000, 0.0002199000000000 ] - [ -0.0002064000000000, -0.0006333000000000, 0.0001026200000000 ] - [ 0.0000351300000000, -0.0005365200000000, 0.0001102700000000 ] - [ 0.0001317600000000, -0.0005404800000000, -0.0001229800000000 ] - [ 0.0006051500000000, -0.0007333500000000, 0.0006128800000000 ] - [ 0.0001193800000000, 0.0005214500000000, -0.0001334500000000 ] - [ -0.0001667600000000, 0.0004752300000000, 0.0001602000000000 ] - [ -0.0000279700000000, 0.0005323600000000, 0.0002443700000000 ] - [ 0.0005287400000000, 0.0005303000000000, -0.0009102900000000 ] - [ 0.0005094900000000, 0.0006126900000000, -0.0009252100000000 ] - [ -0.0004794400000000, 0.0005890800000000, 0.0008794600000000 ] - [ -0.0005467900000000, 0.0006596900000000, 0.0009424000000000 ] - [ -0.0008740000000000, -0.0014711100000000, 0.0011843600000000 ] - [ -0.0005516200000000, -0.0006871000000000, 0.0009453400000000 ] - [ 0.0006485000000000, -0.0008798400000000, -0.0009696000000000 ] - [ 0.0005580200000000, -0.0007322300000000, -0.0009544900000000 ] - [ 0.0027272700000000, -0.0004780700000000, 0.0006914800000000 ] - [ 0.0003016300000000, -0.0002173900000000, 0.0008260300000000 ] - [ -0.0004361700000000, -0.0002473200000000, -0.0009731900000000 ] - [ -0.0007107200000000, 0.0000437800000000, -0.0011706500000000 ] - [ -0.0003982200000000, 0.0003199900000000, -0.0008243400000000 ] - [ -0.0009811200000000, 0.0004679300000000, -0.0007188900000000 ] - [ 0.0000720100000000, 0.0004272300000000, 0.0010525300000000 ] - [ 0.0003291800000000, 0.0002628300000000, 0.0008290400000000 ] - [ -0.0003734600000000, 0.0002204300000000, -0.0009083000000000 ] - [ -0.0004911300000000, 0.0002688900000000, -0.0009743900000000 ] - [ 0.0004338000000000, 0.0002312100000000, 0.0010539100000000 ] - [ 0.0004695300000000, 0.0003332900000000, 0.0009275100000000 ] - [ 0.0006776800000000, -0.0010079600000000, 0.0006173600000000 ] - [ 0.0004801000000000, -0.0003562700000000, 0.0009281200000000 ] - [ -0.0004653700000000, -0.0003721000000000, -0.0009189500000000 ] - [ -0.0004764100000000, -0.0004285600000000, -0.0008813400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000468500000000, 0.0000304200000000, 0.0002616900000000 ] - [ -0.0000191300000000, -0.0000066900000000, -0.0000031700000000 ] - [ -0.0004372400000000, -0.0001807200000000, -0.0000607800000000 ] - [ 0.0002099900000000, -0.0000680300000000, -0.0000231600000000 ] - [ 0.0000150800000000, 0.0000713700000000, -0.0000516900000000 ] - [ -0.0000660100000000, -0.0000322100000000, -0.0000556000000000 ] - [ -0.0012754600000000, -0.0042908100000000, 0.0015878300000000 ] - [ -0.0000102500000000, 0.0000059100000000, -0.0000009400000000 ] - [ 0.0008446900000000, -0.0003368000000000, -0.0007538600000000 ] - [ -0.0000643900000000, -0.0002606400000000, -0.0000094200000000 ] - [ 0.0009121600000000, -0.0009237400000000, -0.0000852400000000 ] - [ -0.0000988600000000, 0.0001637800000000, -0.0000304600000000 ] - [ 0.0000925300000000, 0.0001337800000000, 0.0001674200000000 ] - [ -0.0000542900000000, -0.0000837800000000, -0.0000044500000000 ] - [ 0.0015157800000000, 0.0021575700000000, 0.0038341200000000 ] - [ -0.0000385500000000, 0.0002790900000000, -0.0000800900000000 ] - [ 0.0052617100000000, -0.0042266400000000, -0.0173939900000000 ] - [ -0.0004567400000000, -0.0007169900000000, -0.0003222100000000 ] - [ 0.0001100300000000, -0.0007707200000000, 0.0000306800000000 ] - [ 0.0002836800000000, -0.0007839100000000, -0.0000381400000000 ] - [ 0.0006052500000000, 0.0010935800000000, 0.0004915900000000 ] - [ -0.0000761100000000, 0.0011273600000000, 0.0000087600000000 ] - [ -0.0006638200000000, -0.0004529600000000, -0.0060280200000000 ] - [ -0.0004418100000000, 0.0007800500000000, -0.0003129000000000 ] - [ -0.0000975400000000, -0.0009769800000000, 0.0001128400000000 ] - [ -0.0004315400000000, -0.0008690400000000, -0.0003238400000000 ] - [ 0.0002781200000000, -0.0010012000000000, 0.0003452600000000 ] - [ 0.0003576500000000, -0.0007389000000000, 0.0002621100000000 ] - [ 0.0003166000000000, -0.0017840000000000, 0.0001384700000000 ] - [ 0.0003685200000000, 0.0006720100000000, 0.0002768500000000 ] - [ -0.0003429000000000, 0.0005172500000000, -0.0002753000000000 ] - [ -0.0002414700000000, 0.0005107100000000, -0.0001623300000000 ] - [ -0.0170604200000000, 0.0401147400000000, -0.0026861800000000 ] - [ -0.0006752000000000, -0.0001553600000000, 0.0000192300000000 ] - [ 0.0007026800000000, -0.0001046200000000, -0.0001484100000000 ] - [ 0.0006415300000000, -0.0001585700000000, -0.0000459200000000 ] - [ 0.0005475700000000, 0.0003510400000000, 0.0000897300000000 ] - [ 0.0006723000000000, 0.0001986800000000, -0.0000054600000000 ] - [ -0.0007537200000000, 0.0000825200000000, -0.0005280100000000 ] - [ -0.0006775200000000, 0.0001613900000000, 0.0000123600000000 ] - [ -0.0006576500000000, -0.0001929800000000, 0.0000144000000000 ] - [ -0.0006728900000000, -0.0001930900000000, 0.0000004000000000 ] - [ 0.0006825900000000, -0.0002444900000000, 0.0001372100000000 ] - [ 0.0006669900000000, -0.0001601500000000, -0.0000241300000000 ] - [ 0.0006280600000000, 0.0000381800000000, -0.0002221400000000 ] - [ 0.0006684200000000, 0.0001552300000000, -0.0000350500000000 ] - [ -0.0006588200000000, 0.0001537200000000, 0.0000451100000000 ] - [ -0.0006710300000000, 0.0001532300000000, 0.0000573000000000 ] - [ 0.0009351200000000, -0.0041007400000000, -0.0008468500000000 ] - [ -0.0001225000000000, -0.0005532500000000, 0.0001253900000000 ] - [ 0.0001159000000000, -0.0004729000000000, 0.0001133300000000 ] - [ 0.0002258400000000, -0.0006491400000000, 0.0000194900000000 ] - [ -0.0001461300000000, 0.0003566100000000, -0.0002039200000000 ] - [ 0.0002896300000000, 0.0006220500000000, -0.0000340400000000 ] - [ -0.0007544100000000, 0.0015596800000000, 0.0016565200000000 ] - [ -0.0001099900000000, 0.0005269300000000, 0.0001411000000000 ] - [ -0.0005362100000000, 0.0008166400000000, 0.0004768200000000 ] - [ 0.0005686200000000, 0.0006516900000000, -0.0009422600000000 ] - [ -0.0003547000000000, 0.0005602500000000, 0.0009626900000000 ] - [ -0.0005738600000000, 0.0005806400000000, 0.0010158900000000 ] - [ -0.0005470400000000, -0.0007582900000000, 0.0010200300000000 ] - [ -0.0004986500000000, -0.0009662400000000, 0.0009167300000000 ] - [ 0.0045777900000000, -0.0119089600000000, 0.0037751800000000 ] - [ 0.0005639500000000, -0.0006842400000000, -0.0009360100000000 ] - [ 0.0000126800000000, 0.0001493700000000, 0.0005894000000000 ] - [ 0.0003720300000000, -0.0002077400000000, 0.0008654400000000 ] - [ -0.0004643300000000, -0.0000866900000000, -0.0006960900000000 ] - [ -0.0003320100000000, -0.0002208100000000, -0.0008321000000000 ] - [ -0.0004038600000000, 0.0011085000000000, -0.0004590300000000 ] - [ -0.0003595200000000, 0.0002534700000000, -0.0008256900000000 ] - [ 0.0003131600000000, 0.0003163000000000, 0.0008599200000000 ] - [ 0.0003351700000000, 0.0002560200000000, 0.0008078500000000 ] - [ 0.0085671800000000, -0.0184046100000000, 0.0134896400000000 ] - [ -0.0004644500000000, 0.0003354600000000, -0.0009266900000000 ] - [ 0.0005238800000000, 0.0003682600000000, 0.0011319100000000 ] - [ 0.0005130600000000, 0.0003448100000000, 0.0009795100000000 ] - [ 0.0003988100000000, -0.0009123900000000, 0.0007052000000000 ] - [ 0.0005921500000000, -0.0005098000000000, 0.0009227900000000 ] - [ -0.0010732900000000, -0.0005546100000000, -0.0001585800000000 ] - [ -0.0004630200000000, -0.0003529100000000, -0.0009256700000000 ] - [ -0.0002482500000000, -0.0006466200000000, 0.0000137300000000 ] - [ -0.0000962400000000, -0.0004880200000000, 0.0001298200000000 ] - [ 0.0002771300000000, -0.0005921200000000, -0.0003508500000000 ] - [ 0.0001764000000000, -0.0005989900000000, -0.0001031200000000 ] - [ -0.0002916400000000, 0.0018501600000000, -0.0008325000000000 ] - [ 0.0001729700000000, 0.0005825900000000, -0.0001091400000000 ] - [ -0.0001403600000000, 0.0006589100000000, 0.0000695900000000 ] - [ -0.0002761700000000, 0.0006004000000000, -0.0000158800000000 ] - [ 0.0005366300000000, 0.0007865700000000, -0.0009798300000000 ] - [ 0.0005545800000000, 0.0006987200000000, -0.0009575900000000 ] - [ -0.0005892600000000, 0.0007283400000000, 0.0010043100000000 ] - [ -0.0005313800000000, 0.0006690700000000, 0.0009568300000000 ] - [ -0.0001992300000000, 0.0001491400000000, 0.0007092100000000 ] - [ -0.0005089300000000, -0.0006205900000000, 0.0009382100000000 ] - [ 0.0004215800000000, -0.0004411300000000, -0.0009267000000000 ] - [ 0.0005144900000000, -0.0005880200000000, -0.0009374400000000 ] - [ -0.0020419200000000, 0.0000453900000000, 0.0009975200000000 ] - [ 0.0004081700000000, -0.0002608200000000, 0.0008849100000000 ] - [ -0.0002632700000000, -0.0002237800000000, -0.0007253500000000 ] - [ 0.0000085100000000, -0.0005127400000000, -0.0005280700000000 ] - [ -0.0002983300000000, 0.0001502700000000, -0.0008676300000000 ] - [ 0.0002800200000000, 0.0000023300000000, -0.0009882500000000 ] - [ 0.0006333900000000, 0.0000222800000000, 0.0006269600000000 ] - [ 0.0003714800000000, 0.0002115500000000, 0.0008686700000000 ] - [ -0.0005942800000000, 0.0004696800000000, -0.0009579100000000 ] - [ -0.0004741700000000, 0.0004202400000000, -0.0009006900000000 ] - [ 0.0005325200000000, 0.0004582500000000, 0.0008128100000000 ] - [ 0.0005003800000000, 0.0003605500000000, 0.0009293500000000 ] - [ 0.0002950000000000, 0.0003185800000000, 0.0012501400000000 ] - [ 0.0004773600000000, -0.0003273200000000, 0.0009472700000000 ] - [ -0.0005067200000000, -0.0003202800000000, -0.0009458400000000 ] - [ -0.0004931700000000, -0.0002635500000000, -0.0009829300000000 ]- atom: 33 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ -0.0009314900000000, -0.0007495200000000, 0.0015514800000000 ] - [ 0.0002283900000000, 0.0000400000000000, 0.0000355000000000 ] - [ 0.0002875800000000, 0.0000582300000000, -0.0004164600000000 ] - [ -0.0007155200000000, 0.0001961200000000, -0.0000376400000000 ] - [ -0.0000185200000000, -0.0001851800000000, 0.0003947600000000 ] - [ 0.0006781900000000, 0.0004148800000000, 0.0001922500000000 ] - [ -0.0000739800000000, -0.0023014200000000, -0.0024734400000000 ] - [ 0.0000800000000000, -0.0000139100000000, 0.0000280300000000 ] - [ 0.0026394900000000, 0.0040419300000000, 0.0005001900000000 ] - [ 0.0005597400000000, -0.0005370900000000, 0.0003798000000000 ] - [ -0.0031288700000000, 0.0032755500000000, -0.0007260300000000 ] - [ 0.0004869900000000, 0.0003111300000000, 0.0001100600000000 ] - [ -0.0039630800000000, -0.0024723200000000, 0.0044526000000000 ] - [ 0.0009763400000000, -0.0007139000000000, -0.0000118300000000 ] - [ 0.0114140900000000, -0.0109721800000000, -0.0065970900000000 ] - [ 0.0001365200000000, 0.0002133500000000, 0.0006509700000000 ] - [ -0.0324643600000000, 0.0183668100000000, 0.0255900200000000 ] - [ 0.0001010500000000, -0.0006103600000000, -0.0001369100000000 ] - [ 0.0029184100000000, -0.0009018300000000, 0.0022744600000000 ] - [ 0.0015029600000000, -0.0005251100000000, 0.0032038800000000 ] - [ -0.0006735400000000, 0.0001858800000000, -0.0001866900000000 ] - [ 0.0007969500000000, 0.0013680600000000, -0.0025266500000000 ] - [ -0.0161786800000000, 0.0188829800000000, 0.0201261700000000 ] - [ 0.0001192900000000, 0.0006216600000000, -0.0000254100000000 ] - [ -0.0001856600000000, -0.0005816500000000, -0.0011825300000000 ] - [ -0.0004569900000000, -0.0003512100000000, 0.0000800700000000 ] - [ -0.0004046400000000, 0.0000685900000000, 0.0020898500000000 ] - [ 0.0008074300000000, -0.0008332900000000, 0.0004865800000000 ] - [ -0.0003310600000000, 0.0003621200000000, -0.0030376100000000 ] - [ 0.0006545700000000, 0.0009100600000000, 0.0004315000000000 ] - [ -0.0003299300000000, 0.0011951500000000, 0.0008023000000000 ] - [ 0.0000020500000000, 0.0003424800000000, -0.0001426700000000 ] - [ 0.0166545400000000, -0.0022208200000000, -0.2482938500000000 ] - [ -0.0006443000000000, -0.0001544700000000, 0.0001194800000000 ] - [ 0.0003712900000000, -0.0002819300000000, 0.0009025800000000 ] - [ 0.0009136400000000, -0.0001688300000000, 0.0000415600000000 ] - [ 0.0015991000000000, 0.0000054400000000, -0.0009660200000000 ] - [ 0.0005395300000000, 0.0001400400000000, 0.0002765200000000 ] - [ 0.0001318000000000, -0.0003228200000000, 0.0052788600000000 ] - [ -0.0005824400000000, 0.0001462200000000, 0.0001002500000000 ] - [ -0.0006822700000000, -0.0001347200000000, -0.0001162100000000 ] - [ -0.0006947000000000, -0.0001430800000000, -0.0001196000000000 ] - [ 0.0006293000000000, -0.0000115600000000, 0.0001934200000000 ] - [ 0.0007099900000000, -0.0001560700000000, 0.0000257600000000 ] - [ 0.0005679700000000, 0.0003277100000000, -0.0003681900000000 ] - [ 0.0007025100000000, 0.0001641400000000, 0.0000408100000000 ] - [ -0.0006128800000000, 0.0001914500000000, 0.0001780800000000 ] - [ -0.0006524200000000, 0.0001715100000000, 0.0001697900000000 ] - [ 0.0006696200000000, -0.0080267100000000, -0.0043277200000000 ] - [ -0.0004449400000000, -0.0007353700000000, -0.0000022100000000 ] - [ -0.0009785800000000, -0.0009155000000000, -0.0008429300000000 ] - [ -0.0003911700000000, 0.0000304000000000, -0.0010195900000000 ] - [ 0.0010535700000000, 0.0009041700000000, 0.0001735100000000 ] - [ -0.0001319200000000, 0.0002740900000000, 0.0002820500000000 ] - [ 0.0041603600000000, -0.0064055700000000, 0.0002714000000000 ] - [ -0.0003997600000000, 0.0007399200000000, 0.0000032100000000 ] - [ 0.0067954600000000, 0.0036570500000000, -0.0077667200000000 ] - [ 0.0002289500000000, 0.0005724000000000, -0.0009607800000000 ] - [ -0.0016148100000000, 0.0011318700000000, 0.0011014400000000 ] - [ -0.0000273700000000, 0.0006222800000000, -0.0001033000000000 ] - [ -0.0003266800000000, -0.0003585200000000, 0.0004120000000000 ] - [ -0.0026920300000000, -0.0008856000000000, 0.0022943100000000 ] - [ -0.0087692700000000, -0.0066693600000000, -0.0258430900000000 ] - [ 0.0003677100000000, -0.0005437400000000, -0.0010622500000000 ] - [ 0.0002898600000000, -0.0003580700000000, 0.0020171400000000 ] - [ 0.0002679700000000, -0.0002960700000000, 0.0007287900000000 ] - [ 0.0000536700000000, -0.0006641600000000, -0.0018970500000000 ] - [ -0.0005921200000000, -0.0002792300000000, -0.0010073000000000 ] - [ -0.0002621800000000, -0.0005184200000000, 0.0009747400000000 ] - [ -0.0004085400000000, 0.0002201700000000, -0.0010889700000000 ] - [ 0.0002977500000000, -0.0001533100000000, -0.0003126100000000 ] - [ 0.0001684100000000, 0.0002808800000000, 0.0006800800000000 ] - [ 0.0094824800000000, -0.0027050200000000, 0.2443457500000000 ] - [ -0.0006209100000000, 0.0003607200000000, -0.0010024000000000 ] - [ 0.0001834800000000, 0.0004660100000000, -0.0004618700000000 ] - [ 0.0000996900000000, 0.0002788800000000, 0.0005724700000000 ] - [ 0.0007140500000000, -0.0001751200000000, 0.0020726500000000 ] - [ 0.0004947000000000, -0.0003199100000000, 0.0012455300000000 ] - [ 0.0028655200000000, 0.0000461500000000, -0.0072332300000000 ] - [ -0.0006995300000000, -0.0003621300000000, -0.0009700800000000 ] - [ -0.0004285400000000, -0.0005142400000000, 0.0002512200000000 ] - [ -0.0000408100000000, -0.0007418300000000, -0.0003573600000000 ] - [ 0.0010674100000000, -0.0005933800000000, -0.0009495900000000 ] - [ -0.0001513700000000, -0.0003271300000000, -0.0002180600000000 ] - [ 0.0007054200000000, 0.0029556400000000, 0.0014501700000000 ] - [ -0.0000396200000000, 0.0003787900000000, -0.0002377800000000 ] - [ -0.0001708700000000, 0.0005184300000000, -0.0001104700000000 ] - [ -0.0012376100000000, 0.0016212200000000, 0.0003441100000000 ] - [ 0.0000338600000000, -0.0000133400000000, -0.0007132300000000 ] - [ 0.0005165300000000, 0.0006390300000000, -0.0011221900000000 ] - [ -0.0000097600000000, -0.0004454100000000, 0.0005886600000000 ] - [ -0.0007351500000000, 0.0007730200000000, 0.0008860800000000 ] - [ -0.0004119400000000, -0.0011071000000000, 0.0014063500000000 ] - [ -0.0007074500000000, -0.0007642600000000, 0.0009099900000000 ] - [ 0.0011203200000000, -0.0013780300000000, -0.0012129600000000 ] - [ 0.0003045800000000, -0.0004133800000000, -0.0007776900000000 ] - [ 0.0080232600000000, -0.0045361100000000, 0.0080563800000000 ] - [ 0.0001815200000000, -0.0001968100000000, 0.0006663800000000 ] - [ -0.0008454600000000, -0.0002760400000000, -0.0016795500000000 ] - [ -0.0018731800000000, 0.0008914700000000, -0.0034466500000000 ] - [ -0.0002594400000000, 0.0002889000000000, -0.0005509900000000 ] - [ 0.0008133300000000, 0.0006366300000000, -0.0002800800000000 ] - [ 0.0008102200000000, -0.0032122700000000, -0.0083060400000000 ] - [ 0.0000895300000000, 0.0002710500000000, 0.0005909600000000 ] - [ -0.0005572800000000, 0.0003014900000000, -0.0007066200000000 ] - [ -0.0003151900000000, 0.0001469100000000, -0.0009815300000000 ] - [ 0.0008329400000000, 0.0002423700000000, 0.0004232800000000 ] - [ 0.0003259100000000, 0.0003059300000000, 0.0008980400000000 ] - [ 0.0004041800000000, -0.0001014600000000, 0.0018423300000000 ] - [ 0.0004135400000000, -0.0003666700000000, 0.0008805900000000 ] - [ -0.0005599500000000, -0.0004367300000000, -0.0011741200000000 ] - [ -0.0006168000000000, -0.0004180800000000, -0.0009852900000000 ]- atom: 33 displacement: [ 0.0034831139475240, 0.0000000000000000, -0.0093737888406217 ] forces: - [ 0.0009509900000000, 0.0007637300000000, -0.0015775800000000 ] - [ -0.0002350400000000, -0.0000416400000000, -0.0000365100000000 ] - [ -0.0002970700000000, -0.0000643000000000, 0.0004226800000000 ] - [ 0.0007207900000000, -0.0001955800000000, 0.0000386800000000 ] - [ 0.0000196100000000, 0.0001894600000000, -0.0004029200000000 ] - [ -0.0006909100000000, -0.0004236200000000, -0.0001971700000000 ] - [ 0.0000947600000000, 0.0023425400000000, 0.0025067600000000 ] - [ -0.0000840900000000, 0.0000150700000000, -0.0000289600000000 ] - [ -0.0026821400000000, -0.0046703800000000, -0.0005094500000000 ] - [ -0.0005789000000000, -0.0000044700000000, -0.0003918000000000 ] - [ 0.0031962900000000, -0.0027774000000000, 0.0007452100000000 ] - [ -0.0005031400000000, 0.0002353100000000, -0.0001187800000000 ] - [ 0.0040432100000000, 0.0019716200000000, -0.0045164500000000 ] - [ -0.0009966600000000, 0.0001773800000000, 0.0000026900000000 ] - [ -0.0115903000000000, 0.0117413300000000, 0.0066910700000000 ] - [ -0.0001459100000000, 0.0003322900000000, -0.0006677500000000 ] - [ 0.0322292800000000, -0.0200212400000000, -0.0258718600000000 ] - [ -0.0008590300000000, -0.0008625200000000, -0.0004380200000000 ] - [ -0.0022317300000000, -0.0005729900000000, -0.0017423200000000 ] - [ -0.0007934400000000, -0.0009510700000000, -0.0026904300000000 ] - [ 0.0014123800000000, 0.0013051900000000, 0.0007773700000000 ] - [ -0.0000851800000000, 0.0000773300000000, 0.0031401700000000 ] - [ 0.0157929700000000, -0.0178118000000000, -0.0211480600000000 ] - [ -0.0008715700000000, 0.0008533400000000, -0.0005526300000000 ] - [ -0.0005571600000000, -0.0008885000000000, 0.0006272000000000 ] - [ -0.0002829800000000, -0.0011178800000000, -0.0006526600000000 ] - [ 0.0011595800000000, -0.0015542200000000, -0.0015480600000000 ] - [ -0.0000805000000000, -0.0006279300000000, 0.0000758500000000 ] - [ 0.0010926700000000, 0.0011097500000000, 0.0036720200000000 ] - [ 0.0000781700000000, 0.0005525900000000, 0.0001311300000000 ] - [ -0.0004148000000000, 0.0002677200000000, -0.0013881400000000 ] - [ -0.0007449300000000, 0.0011421900000000, -0.0004379800000000 ] - [ -0.0209668600000000, 0.0016830900000000, 0.2279980500000000 ] - [ -0.0006931400000000, -0.0001606100000000, -0.0000695400000000 ] - [ 0.0009708800000000, -0.0000306100000000, -0.0009684700000000 ] - [ 0.0004169200000000, -0.0001451600000000, -0.0000977900000000 ] - [ -0.0002883800000000, 0.0003104600000000, 0.0009249700000000 ] - [ 0.0007972400000000, 0.0001747400000000, -0.0003349800000000 ] - [ -0.0014825500000000, 0.0006468400000000, -0.0053281200000000 ] - [ -0.0007557800000000, 0.0001687700000000, -0.0000540600000000 ] - [ -0.0006539600000000, -0.0001794400000000, 0.0001661500000000 ] - [ -0.0006408600000000, -0.0001719200000000, 0.0001772000000000 ] - [ 0.0007089100000000, -0.0003052400000000, -0.0002384700000000 ] - [ 0.0006246600000000, -0.0001586000000000, -0.0000805900000000 ] - [ 0.0007702000000000, -0.0000147600000000, 0.0003162300000000 ] - [ 0.0006326800000000, 0.0001503700000000, -0.0000937600000000 ] - [ -0.0007246300000000, 0.0001227500000000, -0.0001342400000000 ] - [ -0.0006835200000000, 0.0001431400000000, -0.0001189700000000 ] - [ -0.0010099000000000, 0.0070550800000000, 0.0046207000000000 ] - [ 0.0001469200000000, -0.0003726800000000, 0.0002415600000000 ] - [ 0.0013050800000000, -0.0001923500000000, 0.0006205600000000 ] - [ 0.0007152900000000, -0.0011592300000000, 0.0007982900000000 ] - [ -0.0007606400000000, 0.0002002200000000, -0.0004159200000000 ] - [ 0.0004506200000000, 0.0008544600000000, -0.0005193600000000 ] - [ -0.0045561100000000, 0.0076550000000000, -0.0000471300000000 ] - [ 0.0000979200000000, 0.0003759200000000, 0.0002337400000000 ] - [ -0.0059197500000000, -0.0024024100000000, 0.0060179100000000 ] - [ 0.0008475000000000, 0.0007447800000000, -0.0009260300000000 ] - [ 0.0005668800000000, 0.0001768000000000, 0.0007932200000000 ] - [ -0.0010558000000000, 0.0006988200000000, 0.0020153400000000 ] - [ -0.0007399500000000, -0.0009618300000000, 0.0014853100000000 ] - [ 0.0016715400000000, -0.0004212200000000, -0.0004231900000000 ] - [ 0.0102786400000000, 0.0055214000000000, 0.0248302900000000 ] - [ 0.0007088500000000, -0.0007754500000000, -0.0008248100000000 ] - [ 0.0004107800000000, -0.0001129300000000, -0.0003331900000000 ] - [ 0.0004330100000000, -0.0001735200000000, 0.0009771000000000 ] - [ -0.0007628000000000, 0.0002010900000000, 0.0002082900000000 ] - [ -0.0000968600000000, -0.0001892000000000, -0.0006858300000000 ] - [ -0.0004417600000000, 0.0010056600000000, -0.0027099700000000 ] - [ -0.0002794500000000, 0.0002478400000000, -0.0006036000000000 ] - [ 0.0003959100000000, 0.0006296800000000, 0.0020321800000000 ] - [ 0.0005325300000000, 0.0001847300000000, 0.0010272800000000 ] - [ -0.0082370300000000, 0.0035942200000000, -0.2268714600000000 ] - [ -0.0003484400000000, 0.0003305500000000, -0.0008553700000000 ] - [ 0.0007942200000000, 0.0002227300000000, 0.0023491300000000 ] - [ 0.0008803900000000, 0.0004106800000000, 0.0012959900000000 ] - [ 0.0002719100000000, -0.0005204800000000, -0.0002406700000000 ] - [ 0.0004840200000000, -0.0003696400000000, 0.0006132500000000 ] - [ -0.0038976400000000, -0.0007434700000000, 0.0054892600000000 ] - [ -0.0002657000000000, -0.0003273500000000, -0.0008845000000000 ] - [ 0.0001234000000000, -0.0006096100000000, -0.0000205900000000 ] - [ -0.0002716300000000, -0.0003791600000000, 0.0005945800000000 ] - [ -0.0007761500000000, -0.0005215900000000, 0.0007271300000000 ] - [ 0.0004682700000000, -0.0007948200000000, -0.0000169600000000 ] - [ -0.0004223000000000, -0.0018857500000000, -0.0017142700000000 ] - [ 0.0003539500000000, 0.0007433000000000, 0.0000056800000000 ] - [ -0.0001350300000000, 0.0005946000000000, 0.0003548400000000 ] - [ 0.0009555200000000, -0.0005349000000000, -0.0001050200000000 ] - [ 0.0010441800000000, 0.0013431300000000, -0.0011814000000000 ] - [ 0.0005598100000000, 0.0006804400000000, -0.0007671100000000 ] - [ -0.0010745400000000, 0.0017851300000000, 0.0013031700000000 ] - [ -0.0003274600000000, 0.0005379200000000, 0.0010055200000000 ] - [ -0.0006604100000000, -0.0001982200000000, 0.0004703900000000 ] - [ -0.0003554700000000, -0.0005473200000000, 0.0009800600000000 ] - [ -0.0000627000000000, 0.0000745400000000, -0.0006793200000000 ] - [ 0.0007706300000000, -0.0009068000000000, -0.0011069100000000 ] - [ -0.0073884900000000, 0.0040826800000000, -0.0064742600000000 ] - [ 0.0005230000000000, -0.0002729000000000, 0.0010405600000000 ] - [ 0.0001546600000000, -0.0001923900000000, -0.0000071700000000 ] - [ 0.0012020700000000, -0.0013845200000000, 0.0017989600000000 ] - [ -0.0004359100000000, 0.0001772100000000, -0.0011551600000000 ] - [ -0.0015197500000000, -0.0001675900000000, -0.0014352800000000 ] - [ -0.0001285800000000, 0.0037411000000000, 0.0101719600000000 ] - [ 0.0006147800000000, 0.0001965800000000, 0.0011206400000000 ] - [ -0.0004070700000000, 0.0003854700000000, -0.0011525200000000 ] - [ -0.0006668200000000, 0.0005491600000000, -0.0008840400000000 ] - [ 0.0001243500000000, 0.0004456000000000, 0.0014376600000000 ] - [ 0.0006466200000000, 0.0003814400000000, 0.0009661100000000 ] - [ 0.0005731300000000, -0.0005962000000000, 0.0000100000000000 ] - [ 0.0005581000000000, -0.0003199900000000, 0.0009820300000000 ] - [ -0.0004047000000000, -0.0002468500000000, -0.0006796300000000 ] - [ -0.0003526400000000, -0.0002727100000000, -0.0008748700000000 ]- atom: 49 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ 0.0043900000000000, 0.0010048300000000, -0.0022460900000000 ] - [ -0.0010050400000000, -0.0001127000000000, -0.0002478100000000 ] - [ -0.0009035900000000, 0.0003250700000000, 0.0009422400000000 ] - [ -0.0020409800000000, 0.0007298600000000, -0.0006142100000000 ] - [ 0.0002657900000000, -0.0002814200000000, -0.0003068800000000 ] - [ -0.0003751400000000, -0.0003568500000000, -0.0000484600000000 ] - [ 0.0011546100000000, -0.0010334000000000, 0.0000476700000000 ] - [ -0.0006672200000000, 0.0000724600000000, -0.0001275700000000 ] - [ 0.0331174400000000, 0.0207330700000000, 0.0043643000000000 ] - [ -0.0028030800000000, 0.0002160000000000, -0.0012372100000000 ] - [ 0.0027911600000000, -0.0019849900000000, 0.0020304000000000 ] - [ -0.0024645100000000, -0.0000329900000000, -0.0013787600000000 ] - [ -0.0046471700000000, -0.0079228300000000, -0.0001337400000000 ] - [ -0.0029745500000000, 0.0000854600000000, -0.0007773800000000 ] - [ 0.0033915000000000, 0.0026276000000000, -0.0082840500000000 ] - [ -0.0019472200000000, 0.0008884700000000, -0.0023168100000000 ] - [ 0.0553635400000000, 0.0521871200000000, 0.0316519600000000 ] - [ -0.0026679300000000, -0.0011725200000000, -0.0011249300000000 ] - [ -0.0043142800000000, 0.0081606700000000, -0.0053797300000000 ] - [ -0.0026964100000000, -0.0002239300000000, 0.0000336700000000 ] - [ 0.0006377300000000, 0.0011974900000000, 0.0004971800000000 ] - [ -0.0023663900000000, -0.0017128600000000, -0.0011941700000000 ] - [ 0.0007052300000000, -0.0022900400000000, 0.0025427800000000 ] - [ -0.0025402300000000, 0.0014164100000000, -0.0013806900000000 ] - [ -0.0020534700000000, -0.0048060800000000, 0.0041095100000000 ] - [ -0.0018316000000000, -0.0015672800000000, -0.0011329000000000 ] - [ 0.0058795800000000, -0.0045998600000000, -0.0002145500000000 ] - [ -0.0018297100000000, -0.0002996500000000, -0.0005407600000000 ] - [ 0.0086034300000000, 0.0016025200000000, 0.0082590100000000 ] - [ -0.0018152900000000, 0.0001510200000000, -0.0009375600000000 ] - [ -0.0023629000000000, -0.0002005900000000, -0.0046734100000000 ] - [ -0.0016647600000000, 0.0025551900000000, -0.0015096900000000 ] - [ -0.0001051100000000, -0.0012127200000000, 0.0010377100000000 ] - [ -0.0009279300000000, -0.0001917000000000, -0.0003835900000000 ] - [ 0.0007646100000000, -0.0001903400000000, -0.0012199300000000 ] - [ 0.0004058000000000, -0.0000802900000000, -0.0007269900000000 ] - [ 0.0007917800000000, 0.0004536100000000, 0.0009950600000000 ] - [ 0.0002896200000000, 0.0000201200000000, -0.0004703400000000 ] - [ 0.0007911200000000, -0.0004303300000000, 0.0052333600000000 ] - [ -0.0009368100000000, 0.0001988900000000, -0.0003397500000000 ] - [ -0.0006646300000000, -0.0002135200000000, 0.0001437700000000 ] - [ -0.0006717000000000, -0.0000626500000000, -0.0002715400000000 ] - [ 0.0009067800000000, -0.0000408200000000, 0.0010371300000000 ] - [ 0.0004133700000000, -0.0001366600000000, -0.0004541200000000 ] - [ 0.0016383500000000, 0.0006183600000000, 0.0009579700000000 ] - [ 0.0004197900000000, 0.0001306000000000, -0.0003299700000000 ] - [ -0.0010035100000000, 0.0000334100000000, -0.0012679400000000 ] - [ -0.0007596900000000, 0.0001711300000000, -0.0000280500000000 ] - [ -0.1080596100000000, -0.1132501300000000, -0.0455057700000000 ] - [ 0.0012319700000000, 0.0003141100000000, 0.0006295300000000 ] - [ 0.0134580300000000, -0.0054612100000000, 0.0035538700000000 ] - [ 0.0019075700000000, -0.0017636800000000, 0.0002977000000000 ] - [ -0.0003946900000000, 0.0004923700000000, -0.0004008700000000 ] - [ 0.0015312300000000, 0.0020105200000000, 0.0006646300000000 ] - [ -0.0020763400000000, 0.0031237700000000, -0.0011105800000000 ] - [ 0.0010831200000000, -0.0003038100000000, 0.0007038700000000 ] - [ 0.0068839400000000, 0.0231497900000000, -0.0032333300000000 ] - [ 0.0016614800000000, 0.0011023300000000, -0.0007595000000000 ] - [ 0.0012491600000000, -0.0019886600000000, 0.0003243200000000 ] - [ 0.0010477800000000, 0.0007267500000000, 0.0009044300000000 ] - [ -0.0004948600000000, -0.0009690600000000, 0.0016845700000000 ] - [ 0.0006880200000000, 0.0006481700000000, 0.0024394000000000 ] - [ -0.0008656500000000, 0.0004829900000000, -0.0015804400000000 ] - [ 0.0015558600000000, -0.0012842600000000, -0.0004809500000000 ] - [ -0.0001778000000000, 0.0009890100000000, -0.0012047400000000 ] - [ 0.0012042800000000, -0.0001977200000000, 0.0017477500000000 ] - [ -0.0019523000000000, 0.0005904900000000, -0.0016355200000000 ] - [ 0.0006069500000000, -0.0001049700000000, 0.0001716800000000 ] - [ -0.0009743900000000, 0.0045903700000000, -0.0121660700000000 ] - [ 0.0007766100000000, 0.0000437800000000, 0.0002324000000000 ] - [ 0.0001869100000000, 0.0023415100000000, 0.0090940300000000 ] - [ 0.0012401100000000, 0.0000468500000000, 0.0017679400000000 ] - [ -0.0078450000000000, -0.0028756700000000, -0.0039721900000000 ] - [ 0.0003322600000000, 0.0002477600000000, -0.0006897700000000 ] - [ 0.0002185200000000, -0.0015450400000000, 0.0029044000000000 ] - [ 0.0012898000000000, 0.0004693900000000, 0.0012398200000000 ] - [ 0.0002826100000000, -0.0006896900000000, 0.0002222300000000 ] - [ 0.0012728700000000, -0.0000080000000000, 0.0013381000000000 ] - [ -0.0009750900000000, 0.0006191900000000, -0.0043244500000000 ] - [ 0.0002982100000000, -0.0003108500000000, -0.0006528100000000 ] - [ 0.0012765600000000, 0.0016045700000000, 0.0000334200000000 ] - [ 0.0012723700000000, 0.0013204000000000, 0.0006088400000000 ] - [ -0.0026113300000000, 0.0039357900000000, -0.0010001700000000 ] - [ 0.0014303700000000, -0.0014374700000000, 0.0003567700000000 ] - [ -0.0034079100000000, -0.0033848800000000, -0.0025409400000000 ] - [ 0.0014545900000000, 0.0014955800000000, 0.0005705800000000 ] - [ 0.0010114400000000, -0.0003456100000000, 0.0012248700000000 ] - [ 0.0010093500000000, -0.0014085700000000, 0.0012357200000000 ] - [ 0.0072217100000000, 0.0081465500000000, -0.0027970800000000 ] - [ 0.0013777500000000, 0.0011220600000000, -0.0008598800000000 ] - [ -0.0068105100000000, 0.0057251100000000, 0.0012508700000000 ] - [ 0.0005424100000000, 0.0001077400000000, 0.0011665800000000 ] - [ -0.0019440100000000, -0.0006132200000000, -0.0010946600000000 ] - [ 0.0004747100000000, -0.0001611000000000, 0.0013257700000000 ] - [ -0.0001895400000000, 0.0007122200000000, -0.0000643800000000 ] - [ 0.0012751400000000, -0.0013166400000000, -0.0006633600000000 ] - [ 0.0034979100000000, 0.0077670200000000, 0.0220289300000000 ] - [ 0.0013444700000000, -0.0004733300000000, 0.0019089100000000 ] - [ 0.0011060800000000, -0.0010810700000000, 0.0020618500000000 ] - [ 0.0006541300000000, 0.0000238200000000, 0.0001808500000000 ] - [ 0.0000458800000000, 0.0001544800000000, -0.0008924800000000 ] - [ 0.0004752700000000, 0.0014374700000000, 0.0002780500000000 ] - [ 0.0003086200000000, 0.0010658000000000, -0.0008730000000000 ] - [ 0.0012956800000000, 0.0001924600000000, 0.0018994200000000 ] - [ 0.0001772000000000, 0.0007515300000000, -0.0017582900000000 ] - [ -0.0001712800000000, 0.0000045300000000, -0.0006850900000000 ] - [ -0.0007319400000000, -0.0001448000000000, 0.0004274100000000 ] - [ 0.0013324800000000, 0.0005086400000000, 0.0011752400000000 ] - [ -0.0016377500000000, -0.0004260500000000, -0.0000219800000000 ] - [ 0.0012086900000000, -0.0003861900000000, 0.0011870500000000 ] - [ 0.0002478900000000, 0.0000810000000000, 0.0002616300000000 ] - [ -0.0004083600000000, -0.0006365700000000, -0.0007192900000000 ]- atom: 49 displacement: [ -0.0099993316166090, 0.0000000000000000, -0.0001156166989833 ] forces: - [ -0.0044265700000000, -0.0009698200000000, 0.0023823200000000 ] - [ 0.0009996300000000, 0.0001124600000000, 0.0002455400000000 ] - [ 0.0009014000000000, -0.0003195600000000, -0.0009338700000000 ] - [ 0.0020364600000000, -0.0007237100000000, 0.0006176800000000 ] - [ -0.0002621500000000, 0.0002758100000000, 0.0003055800000000 ] - [ 0.0003716300000000, 0.0003539900000000, 0.0000467400000000 ] - [ -0.0011524600000000, 0.0010117600000000, -0.0000476300000000 ] - [ 0.0006638200000000, -0.0000725000000000, 0.0001271300000000 ] - [ -0.0320502900000000, -0.0197620100000000, -0.0041225700000000 ] - [ 0.0027927200000000, -0.0007601700000000, 0.0012283800000000 ] - [ -0.0027685900000000, 0.0025039800000000, -0.0020206000000000 ] - [ 0.0024456200000000, 0.0005708900000000, 0.0013731100000000 ] - [ 0.0046144900000000, 0.0073291400000000, 0.0001311900000000 ] - [ 0.0029608700000000, -0.0006329600000000, 0.0007747100000000 ] - [ -0.0033872800000000, -0.0020490400000000, 0.0082261500000000 ] - [ 0.0019392000000000, -0.0003288400000000, 0.0023034300000000 ] - [ -0.0557436400000000, -0.0544668700000000, -0.0326851500000000 ] - [ 0.0019197000000000, -0.0002981800000000, 0.0005474200000000 ] - [ 0.0050484800000000, -0.0095188300000000, 0.0058909900000000 ] - [ 0.0034221200000000, -0.0012351100000000, 0.0005311500000000 ] - [ 0.0001058900000000, 0.0002706100000000, 0.0000737600000000 ] - [ 0.0030801600000000, 0.0031685400000000, 0.0017516000000000 ] - [ -0.0014262100000000, 0.0037258900000000, -0.0031173200000000 ] - [ 0.0017969300000000, 0.0000598000000000, 0.0008031100000000 ] - [ 0.0013116900000000, 0.0032930400000000, -0.0046491500000000 ] - [ 0.0010887700000000, 0.0000845600000000, 0.0005556500000000 ] - [ -0.0051176500000000, 0.0030839200000000, 0.0007811000000000 ] - [ 0.0025500500000000, -0.0011752400000000, 0.0011089200000000 ] - [ -0.0078145300000000, -0.0001084500000000, -0.0076547000000000 ] - [ 0.0025401700000000, 0.0013222900000000, 0.0015024300000000 ] - [ 0.0016106400000000, 0.0016683400000000, 0.0040586600000000 ] - [ 0.0009194300000000, -0.0010694700000000, 0.0009317600000000 ] - [ -0.0012446800000000, 0.0009231300000000, -0.0010692100000000 ] - [ -0.0004084100000000, -0.0001240400000000, 0.0004343600000000 ] - [ 0.0005713800000000, -0.0001268400000000, 0.0011671500000000 ] - [ 0.0009284800000000, -0.0002337500000000, 0.0006693100000000 ] - [ 0.0005514900000000, -0.0001357900000000, -0.0010342000000000 ] - [ 0.0010443400000000, 0.0002941700000000, 0.0004193600000000 ] - [ -0.0021270400000000, 0.0007321300000000, -0.0051534400000000 ] - [ -0.0004000900000000, 0.0001166300000000, 0.0003869700000000 ] - [ -0.0006704600000000, -0.0001014400000000, -0.0000975600000000 ] - [ -0.0006641800000000, -0.0002514600000000, 0.0003197600000000 ] - [ 0.0004311100000000, -0.0002738800000000, -0.0010824100000000 ] - [ 0.0009211700000000, -0.0001778000000000, 0.0004000800000000 ] - [ -0.0002990800000000, -0.0002979300000000, -0.0010017700000000 ] - [ 0.0009151900000000, 0.0001837000000000, 0.0002814800000000 ] - [ -0.0003350400000000, 0.0002788000000000, 0.0013128900000000 ] - [ -0.0005758400000000, 0.0001431500000000, 0.0000775300000000 ] - [ 0.1060377300000000, 0.1114811800000000, 0.0459149300000000 ] - [ -0.0015271300000000, -0.0014211500000000, -0.0003883800000000 ] - [ -0.0129175500000000, 0.0042603000000000, -0.0037338900000000 ] - [ -0.0015965800000000, 0.0006414000000000, -0.0005341100000000 ] - [ 0.0006969700000000, 0.0006264300000000, 0.0001625800000000 ] - [ -0.0012146900000000, -0.0008837200000000, -0.0008951800000000 ] - [ 0.0017548700000000, -0.0019813200000000, 0.0013429900000000 ] - [ -0.0013812000000000, 0.0014173600000000, -0.0004652700000000 ] - [ -0.0057431800000000, -0.0219849200000000, 0.0013671900000000 ] - [ -0.0005941300000000, 0.0002065200000000, -0.0011194400000000 ] - [ -0.0023066300000000, 0.0032749500000000, 0.0015577200000000 ] - [ -0.0021006000000000, 0.0005813600000000, 0.0009837200000000 ] - [ -0.0005747800000000, -0.0003488000000000, 0.0002061400000000 ] - [ -0.0017425300000000, -0.0019538400000000, -0.0005424700000000 ] - [ 0.0019370500000000, -0.0017904500000000, -0.0002664600000000 ] - [ -0.0004848900000000, -0.0000317400000000, -0.0013968800000000 ] - [ 0.0008675300000000, -0.0014432600000000, 0.0028853200000000 ] - [ -0.0005044400000000, -0.0002679000000000, -0.0000456800000000 ] - [ 0.0012478100000000, -0.0010483300000000, -0.0000642100000000 ] - [ -0.0012939100000000, -0.0003584800000000, -0.0018628000000000 ] - [ 0.0002517800000000, -0.0041023700000000, 0.0103635800000000 ] - [ -0.0014636900000000, 0.0004218800000000, -0.0019227300000000 ] - [ 0.0005002100000000, -0.0018681400000000, -0.0073071600000000 ] - [ -0.0005459600000000, 0.0004156900000000, -0.0000702200000000 ] - [ 0.0068737800000000, 0.0036253600000000, 0.0022245700000000 ] - [ -0.0012963700000000, 0.0004435600000000, -0.0011731500000000 ] - [ 0.0007263900000000, 0.0022190300000000, -0.0010354600000000 ] - [ -0.0003229500000000, 0.0002184400000000, 0.0006207200000000 ] - [ 0.0006718700000000, 0.0000005600000000, 0.0016317700000000 ] - [ -0.0003026900000000, -0.0006801600000000, 0.0005175200000000 ] - [ 0.0000104700000000, -0.0013004200000000, 0.0024509600000000 ] - [ -0.0012601300000000, -0.0003806800000000, -0.0012050000000000 ] - [ -0.0015728600000000, -0.0026991900000000, 0.0002026600000000 ] - [ -0.0015659500000000, -0.0024211500000000, -0.0003693400000000 ] - [ 0.0029032600000000, -0.0050177200000000, 0.0007527100000000 ] - [ -0.0011190800000000, 0.0003157300000000, -0.0005900500000000 ] - [ 0.0036894800000000, 0.0044704500000000, 0.0022975600000000 ] - [ -0.0011436900000000, -0.0003792200000000, -0.0008043600000000 ] - [ -0.0013058200000000, 0.0014504800000000, -0.0009762400000000 ] - [ -0.0013044600000000, 0.0025099200000000, -0.0009897300000000 ] - [ -0.0060935600000000, -0.0067653900000000, 0.0009016000000000 ] - [ -0.0003079500000000, 0.0001963500000000, -0.0010269900000000 ] - [ 0.0056912600000000, -0.0043878800000000, 0.0006294400000000 ] - [ -0.0016023600000000, 0.0012042100000000, 0.0007231600000000 ] - [ 0.0008719600000000, -0.0006945500000000, 0.0029660000000000 ] - [ -0.0015319800000000, -0.0011490100000000, 0.0005652300000000 ] - [ 0.0012479400000000, -0.0020108500000000, -0.0018138900000000 ] - [ -0.0002067200000000, 0.0000010000000000, -0.0012224200000000 ] - [ -0.0027699800000000, -0.0083128800000000, -0.0204678100000000 ] - [ -0.0006418600000000, 0.0000015900000000, -0.0002077600000000 ] - [ -0.0017928100000000, 0.0005990700000000, -0.0037330000000000 ] - [ -0.0013420400000000, -0.0004945400000000, -0.0018674300000000 ] - [ -0.0007447100000000, 0.0003166200000000, -0.0008121300000000 ] - [ -0.0011597400000000, -0.0009600200000000, -0.0019685300000000 ] - [ 0.0003933400000000, -0.0005867800000000, 0.0025752300000000 ] - [ -0.0005945000000000, 0.0002745700000000, -0.0001963700000000 ] - [ -0.0011333600000000, -0.0000591200000000, -0.0001034200000000 ] - [ -0.0007919800000000, 0.0006862300000000, -0.0011692700000000 ] - [ 0.0016918600000000, 0.0008362000000000, 0.0014279200000000 ] - [ -0.0003602300000000, 0.0001844200000000, 0.0006812200000000 ] - [ 0.0025940500000000, -0.0002668900000000, 0.0018762000000000 ] - [ -0.0002443000000000, -0.0003008100000000, 0.0006667100000000 ] - [ -0.0012104300000000, -0.0007686100000000, -0.0021119800000000 ] - [ -0.0005541100000000, -0.0000536800000000, -0.0011339500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010445800000000, 0.0032495800000000, 0.0011808200000000 ] - [ -0.0006230500000000, 0.0000610800000000, -0.0001483300000000 ] - [ -0.0005230700000000, 0.0010383300000000, 0.0002550300000000 ] - [ -0.0008124100000000, 0.0010847700000000, 0.0001115500000000 ] - [ 0.0001851200000000, -0.0011065900000000, -0.0001925600000000 ] - [ -0.0004044300000000, -0.0005345200000000, -0.0000438900000000 ] - [ 0.0005028400000000, -0.0034436100000000, 0.0000024500000000 ] - [ -0.0004896900000000, -0.0000643900000000, -0.0001016300000000 ] - [ 0.0200909900000000, 0.0255703600000000, 0.0034221100000000 ] - [ -0.0018290300000000, 0.0003073400000000, -0.0008223400000000 ] - [ 0.0023967100000000, -0.0043462900000000, 0.0005957100000000 ] - [ -0.0018881200000000, -0.0005883700000000, -0.0009584800000000 ] - [ -0.0073964900000000, -0.0124926100000000, -0.0011822500000000 ] - [ -0.0019558400000000, -0.0013516000000000, -0.0003649400000000 ] - [ 0.0022269100000000, 0.0054449400000000, -0.0071377200000000 ] - [ -0.0017997000000000, 0.0019671600000000, -0.0009847400000000 ] - [ 0.0542492300000000, 0.1753938000000000, 0.0858272600000000 ] - [ -0.0018740500000000, -0.0008029300000000, -0.0008820700000000 ] - [ 0.0012758000000000, 0.0058547300000000, -0.0023204500000000 ] - [ -0.0021362000000000, 0.0012149200000000, 0.0007045700000000 ] - [ 0.0013790900000000, -0.0004986600000000, -0.0000127000000000 ] - [ -0.0026839300000000, -0.0009524100000000, -0.0019548000000000 ] - [ 0.0012087900000000, -0.0044253200000000, 0.0013919400000000 ] - [ -0.0018203600000000, 0.0010280000000000, -0.0009438600000000 ] - [ -0.0032268100000000, -0.0060547100000000, 0.0045043200000000 ] - [ -0.0006169800000000, -0.0031748500000000, -0.0016147300000000 ] - [ 0.0079351300000000, -0.0116100200000000, -0.0039383900000000 ] - [ -0.0013884900000000, -0.0007078200000000, -0.0003167800000000 ] - [ 0.0056583300000000, 0.0014944500000000, 0.0098872000000000 ] - [ -0.0013369100000000, 0.0005023900000000, -0.0005320500000000 ] - [ -0.0040375000000000, 0.0003580300000000, -0.0063916600000000 ] - [ -0.0007769100000000, 0.0023800700000000, -0.0010346900000000 ] - [ -0.0021863900000000, 0.0033762200000000, -0.0085864600000000 ] - [ -0.0008639600000000, -0.0001742300000000, -0.0002360200000000 ] - [ 0.0006223400000000, -0.0002425900000000, 0.0003415200000000 ] - [ 0.0004623300000000, -0.0000580700000000, -0.0007393900000000 ] - [ 0.0013660100000000, 0.0003519700000000, 0.0006100100000000 ] - [ 0.0003085800000000, 0.0000957900000000, -0.0004697400000000 ] - [ 0.0003025800000000, -0.0008539500000000, 0.0078712000000000 ] - [ -0.0008479400000000, 0.0001845900000000, -0.0002336900000000 ] - [ -0.0007328700000000, -0.0002286500000000, -0.0001877700000000 ] - [ -0.0005684300000000, -0.0000706000000000, 0.0001131500000000 ] - [ 0.0008638900000000, -0.0001272500000000, 0.0000852800000000 ] - [ 0.0004220200000000, -0.0001291600000000, -0.0003658300000000 ] - [ 0.0013708000000000, -0.0011348700000000, 0.0028245700000000 ] - [ 0.0004593000000000, 0.0001231300000000, -0.0003060000000000 ] - [ -0.0012145700000000, 0.0001283200000000, -0.0013305100000000 ] - [ -0.0005617000000000, 0.0000635800000000, 0.0001089600000000 ] - [ -0.1098337400000000, -0.2516807500000000, -0.1155292800000000 ] - [ 0.0007167300000000, -0.0001061200000000, 0.0004475000000000 ] - [ 0.0049599200000000, -0.0089075600000000, 0.0013814600000000 ] - [ 0.0013520900000000, -0.0019929600000000, 0.0002813600000000 ] - [ 0.0000851600000000, 0.0016979800000000, -0.0000342300000000 ] - [ 0.0015877100000000, 0.0021097400000000, 0.0008213700000000 ] - [ -0.0026937800000000, 0.0046103100000000, -0.0008338800000000 ] - [ 0.0007063800000000, 0.0000960600000000, 0.0004914700000000 ] - [ 0.0216063300000000, 0.0289849800000000, -0.0045796600000000 ] - [ 0.0012287700000000, 0.0009909100000000, -0.0008021400000000 ] - [ -0.0002659000000000, -0.0008775500000000, 0.0005342700000000 ] - [ 0.0017947600000000, -0.0000317800000000, 0.0007771300000000 ] - [ -0.0008587100000000, -0.0008222300000000, 0.0008677100000000 ] - [ 0.0004827800000000, -0.0000397400000000, 0.0023275200000000 ] - [ 0.0008862200000000, -0.0000211800000000, 0.0034198200000000 ] - [ 0.0012442900000000, -0.0011304900000000, -0.0007015800000000 ] - [ 0.0000370900000000, 0.0016060700000000, -0.0010393000000000 ] - [ 0.0007974400000000, 0.0001619900000000, 0.0015051200000000 ] - [ -0.0014399400000000, 0.0019907600000000, 0.0005908300000000 ] - [ 0.0003923800000000, -0.0000067300000000, -0.0000519100000000 ] - [ 0.0020202300000000, 0.0026929500000000, -0.0123123700000000 ] - [ 0.0004177700000000, 0.0000453200000000, -0.0000754700000000 ] - [ 0.0026065800000000, 0.0020802200000000, 0.0115447800000000 ] - [ 0.0008554900000000, -0.0000225300000000, 0.0013838500000000 ] - [ -0.0038039500000000, 0.0086765200000000, 0.0165996400000000 ] - [ 0.0001347000000000, 0.0002211500000000, -0.0007881100000000 ] - [ -0.0014395100000000, -0.0006264600000000, 0.0008995400000000 ] - [ 0.0010552100000000, 0.0002010300000000, 0.0011657800000000 ] - [ -0.0006630400000000, -0.0002216400000000, 0.0009557500000000 ] - [ 0.0013327300000000, -0.0002798000000000, 0.0013821000000000 ] - [ -0.0006065700000000, 0.0004830800000000, -0.0054582000000000 ] - [ 0.0000811400000000, -0.0002985900000000, -0.0007504100000000 ] - [ 0.0017250900000000, 0.0027740000000000, 0.0001707600000000 ] - [ 0.0019856400000000, 0.0027556700000000, 0.0010309700000000 ] - [ -0.0043149400000000, 0.0076629600000000, -0.0015807500000000 ] - [ 0.0010276300000000, -0.0009324300000000, 0.0001865700000000 ] - [ -0.0037612400000000, -0.0041557700000000, -0.0019295400000000 ] - [ 0.0010823800000000, 0.0009683600000000, 0.0002962400000000 ] - [ 0.0017959900000000, -0.0014688100000000, 0.0018549500000000 ] - [ 0.0007395500000000, -0.0014678400000000, 0.0009175400000000 ] - [ 0.0087337500000000, 0.0097528000000000, -0.0029501800000000 ] - [ 0.0009780000000000, 0.0014091200000000, -0.0009544800000000 ] - [ -0.0057693600000000, 0.0164673700000000, 0.0034625400000000 ] - [ 0.0002520700000000, 0.0003102500000000, 0.0011440200000000 ] - [ -0.0011775700000000, 0.0001393100000000, -0.0005331200000000 ] - [ 0.0002744500000000, -0.0002481000000000, 0.0012265700000000 ] - [ 0.0001282700000000, 0.0009347800000000, 0.0005792200000000 ] - [ 0.0008386000000000, -0.0010411800000000, -0.0009416900000000 ] - [ 0.0068223300000000, -0.0046847100000000, 0.0156191900000000 ] - [ 0.0010085200000000, -0.0005577800000000, 0.0016220600000000 ] - [ 0.0000080500000000, -0.0012580500000000, 0.0000709100000000 ] - [ 0.0000348300000000, -0.0009965800000000, 0.0000078700000000 ] - [ -0.0003489100000000, 0.0006366800000000, -0.0011307300000000 ] - [ 0.0011430800000000, 0.0013522100000000, 0.0012132600000000 ] - [ 0.0008697800000000, 0.0019528900000000, -0.0003251100000000 ] - [ 0.0009099600000000, 0.0003926600000000, 0.0015460400000000 ] - [ 0.0003338000000000, 0.0007753500000000, -0.0016053700000000 ] - [ -0.0010349100000000, 0.0007948900000000, -0.0007324700000000 ] - [ -0.0009344700000000, 0.0016637800000000, 0.0015048700000000 ] - [ 0.0012725200000000, 0.0005066600000000, 0.0010992100000000 ] - [ -0.0004681500000000, 0.0004985900000000, -0.0016000700000000 ] - [ 0.0011242200000000, -0.0003989400000000, 0.0011409400000000 ] - [ 0.0009897500000000, 0.0003252700000000, 0.0004672200000000 ] - [ -0.0007809900000000, -0.0005458600000000, -0.0008011100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010370300000000, -0.0032559400000000, -0.0011770200000000 ] - [ 0.0006218000000000, -0.0000609700000000, 0.0001477800000000 ] - [ 0.0005260300000000, -0.0010345400000000, -0.0002575000000000 ] - [ 0.0007974400000000, -0.0010814300000000, -0.0001164600000000 ] - [ -0.0001862800000000, 0.0010996200000000, 0.0001892600000000 ] - [ 0.0004058500000000, 0.0005335400000000, 0.0000421800000000 ] - [ -0.0005001600000000, 0.0034449500000000, 0.0000033000000000 ] - [ 0.0004872900000000, 0.0000636700000000, 0.0001013800000000 ] - [ -0.0185826400000000, -0.0250367000000000, -0.0031887500000000 ] - [ 0.0018205600000000, -0.0008493500000000, 0.0008206900000000 ] - [ -0.0023881100000000, 0.0048895200000000, -0.0005941700000000 ] - [ 0.0018811600000000, 0.0011353800000000, 0.0009569000000000 ] - [ 0.0074397400000000, 0.0119719500000000, 0.0012019800000000 ] - [ 0.0019481300000000, 0.0007934000000000, 0.0003637500000000 ] - [ -0.0022124400000000, -0.0048987300000000, 0.0070737100000000 ] - [ 0.0017874600000000, -0.0014158600000000, 0.0009889400000000 ] - [ -0.0588777800000000, -0.1849298500000000, -0.0926359600000000 ] - [ 0.0011312300000000, -0.0006676600000000, 0.0003094000000000 ] - [ -0.0005143800000000, -0.0073560500000000, 0.0029004100000000 ] - [ 0.0028654700000000, -0.0027049300000000, -0.0001474900000000 ] - [ -0.0006494500000000, 0.0019630200000000, 0.0005848700000000 ] - [ 0.0034092000000000, 0.0024007600000000, 0.0025382300000000 ] - [ -0.0019412600000000, 0.0058810000000000, -0.0019762100000000 ] - [ 0.0010812500000000, 0.0004417700000000, 0.0003710300000000 ] - [ 0.0024757900000000, 0.0045578800000000, -0.0050506100000000 ] - [ -0.0001178800000000, 0.0017136900000000, 0.0010461500000000 ] - [ -0.0071652700000000, 0.0101403300000000, 0.0044827600000000 ] - [ 0.0021194400000000, -0.0007636400000000, 0.0008832800000000 ] - [ -0.0048919800000000, 0.0000154800000000, -0.0092995200000000 ] - [ 0.0020697900000000, 0.0009761100000000, 0.0010998000000000 ] - [ 0.0032960900000000, 0.0011232400000000, 0.0057961300000000 ] - [ 0.0000386200000000, -0.0008934800000000, 0.0004537800000000 ] - [ 0.0008931300000000, -0.0037244100000000, 0.0086497600000000 ] - [ -0.0004721800000000, -0.0001417400000000, 0.0002876600000000 ] - [ 0.0007147200000000, -0.0000751200000000, -0.0003881900000000 ] - [ 0.0008719200000000, -0.0002571700000000, 0.0006850200000000 ] - [ -0.0000316100000000, -0.0000393000000000, -0.0006607800000000 ] - [ 0.0010260000000000, 0.0002170700000000, 0.0004175200000000 ] - [ -0.0016466200000000, 0.0011535200000000, -0.0078573300000000 ] - [ -0.0004878300000000, 0.0001301000000000, 0.0002853500000000 ] - [ -0.0006026700000000, -0.0000864700000000, 0.0002372800000000 ] - [ -0.0007673000000000, -0.0002442600000000, -0.0000620300000000 ] - [ 0.0004710600000000, -0.0001854900000000, -0.0001359500000000 ] - [ 0.0009124700000000, -0.0001859700000000, 0.0003103100000000 ] - [ -0.0000287700000000, 0.0014541600000000, -0.0028572900000000 ] - [ 0.0008754800000000, 0.0001914700000000, 0.0002523700000000 ] - [ -0.0001250600000000, 0.0001862600000000, 0.0013701400000000 ] - [ -0.0007745800000000, 0.0002518000000000, -0.0000599300000000 ] - [ 0.1122420100000000, 0.2580309500000000, 0.1219844600000000 ] - [ -0.0010151700000000, -0.0010008800000000, -0.0002064500000000 ] - [ -0.0047225000000000, 0.0077394400000000, -0.0016306400000000 ] - [ -0.0010424400000000, 0.0008753500000000, -0.0005165900000000 ] - [ 0.0002215200000000, -0.0005809300000000, -0.0002047100000000 ] - [ -0.0012841100000000, -0.0009924300000000, -0.0010592500000000 ] - [ 0.0023860400000000, -0.0034900200000000, 0.0010698100000000 ] - [ -0.0010065400000000, 0.0010135500000000, -0.0002501900000000 ] - [ -0.0209656000000000, -0.0281860700000000, 0.0027915700000000 ] - [ -0.0001639900000000, 0.0003204300000000, -0.0010800000000000 ] - [ -0.0008022200000000, 0.0021953200000000, 0.0013612400000000 ] - [ -0.0028773700000000, 0.0013649500000000, 0.0011230600000000 ] - [ -0.0002074400000000, -0.0004908400000000, 0.0010176600000000 ] - [ -0.0015378800000000, -0.0012584500000000, -0.0004341800000000 ] - [ 0.0001644000000000, -0.0012807100000000, -0.0053178600000000 ] - [ -0.0001787400000000, -0.0001811600000000, -0.0011827300000000 ] - [ 0.0006606000000000, -0.0020735700000000, 0.0027278600000000 ] - [ -0.0000974600000000, -0.0006353900000000, 0.0001923500000000 ] - [ 0.0007368400000000, -0.0024592500000000, -0.0022775600000000 ] - [ -0.0010857200000000, -0.0004629900000000, -0.0016420500000000 ] - [ -0.0027168300000000, -0.0022531400000000, 0.0105383300000000 ] - [ -0.0011086600000000, 0.0004215400000000, -0.0016171800000000 ] - [ -0.0019104600000000, -0.0016243900000000, -0.0097621300000000 ] - [ -0.0001542800000000, 0.0004901300000000, 0.0003188100000000 ] - [ 0.0029097000000000, -0.0081515600000000, -0.0187306000000000 ] - [ -0.0011023200000000, 0.0004700000000000, -0.0010767800000000 ] - [ 0.0024012600000000, 0.0013265500000000, 0.0009585500000000 ] - [ -0.0000849500000000, 0.0004928000000000, 0.0006966000000000 ] - [ 0.0016285900000000, -0.0004651700000000, 0.0009014000000000 ] - [ -0.0003629000000000, -0.0004083700000000, 0.0004778500000000 ] - [ -0.0003540500000000, -0.0011601200000000, 0.0036187700000000 ] - [ -0.0010477500000000, -0.0003917200000000, -0.0011138100000000 ] - [ -0.0020147000000000, -0.0038665800000000, 0.0000665700000000 ] - [ -0.0023031300000000, -0.0038842500000000, -0.0007986900000000 ] - [ 0.0046059700000000, -0.0087667000000000, 0.0013428000000000 ] - [ -0.0007218100000000, -0.0001850900000000, -0.0004224900000000 ] - [ 0.0040527500000000, 0.0052478600000000, 0.0016838200000000 ] - [ -0.0007763000000000, 0.0001424200000000, -0.0005353600000000 ] - [ -0.0020906000000000, 0.0025707200000000, -0.0016086700000000 ] - [ -0.0010371700000000, 0.0025706900000000, -0.0006707100000000 ] - [ -0.0076047400000000, -0.0083572300000000, 0.0010539300000000 ] - [ 0.0000869600000000, -0.0001016400000000, -0.0009308800000000 ] - [ 0.0046606200000000, -0.0150004900000000, -0.0015576000000000 ] - [ -0.0013162200000000, 0.0010015800000000, 0.0007464900000000 ] - [ 0.0001017300000000, -0.0014647300000000, 0.0024188200000000 ] - [ -0.0013386700000000, -0.0010673200000000, 0.0006650300000000 ] - [ 0.0009362600000000, -0.0022456300000000, -0.0024610400000000 ] - [ 0.0002322300000000, -0.0002790200000000, -0.0009464900000000 ] - [ -0.0061477800000000, 0.0043364600000000, -0.0139295100000000 ] - [ -0.0003075000000000, 0.0000863600000000, 0.0000762000000000 ] - [ -0.0007098400000000, 0.0007873000000000, -0.0017769200000000 ] - [ -0.0007269700000000, 0.0005339300000000, -0.0016983800000000 ] - [ -0.0003467400000000, -0.0001645100000000, -0.0005687500000000 ] - [ -0.0018418200000000, -0.0008710300000000, -0.0029303200000000 ] - [ -0.0001740800000000, -0.0014807000000000, 0.0020401700000000 ] - [ -0.0002100100000000, 0.0000783200000000, 0.0001521000000000 ] - [ -0.0012939700000000, -0.0000862000000000, -0.0002569900000000 ] - [ 0.0000677000000000, -0.0001104700000000, -0.0011310700000000 ] - [ 0.0018913000000000, -0.0009880100000000, 0.0003589600000000 ] - [ -0.0002969000000000, 0.0001859600000000, 0.0007635700000000 ] - [ 0.0014266700000000, -0.0011986700000000, 0.0034467100000000 ] - [ -0.0001530500000000, -0.0002926100000000, 0.0007201400000000 ] - [ -0.0019480400000000, -0.0010144300000000, -0.0023156700000000 ] - [ -0.0001895800000000, -0.0001507700000000, -0.0010573100000000 ]- atom: 49 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ -0.0036726000000000, 0.0006100000000000, 0.0065695500000000 ] - [ -0.0000785000000000, 0.0000094000000000, -0.0000017500000000 ] - [ 0.0007021000000000, -0.0000061000000000, -0.0002908900000000 ] - [ -0.0006143300000000, 0.0004053000000000, 0.0005350500000000 ] - [ -0.0001234800000000, -0.0000529600000000, 0.0000787800000000 ] - [ 0.0001075100000000, -0.0000465900000000, -0.0001768200000000 ] - [ -0.0003302500000000, -0.0008019800000000, 0.0001739900000000 ] - [ -0.0000108200000000, -0.0000166700000000, -0.0000142400000000 ] - [ -0.0111878700000000, -0.0076577500000000, 0.0074796600000000 ] - [ 0.0001745800000000, -0.0002800300000000, -0.0001503600000000 ] - [ 0.0007815000000000, 0.0001434100000000, -0.0010384300000000 ] - [ -0.0003838500000000, 0.0001816800000000, 0.0000251200000000 ] - [ 0.0024457200000000, 0.0016385100000000, 0.0013764700000000 ] - [ 0.0000934100000000, -0.0003289500000000, 0.0000952700000000 ] - [ 0.0011710400000000, 0.0010803600000000, -0.0076214400000000 ] - [ -0.0006143500000000, 0.0006897200000000, -0.0001981500000000 ] - [ 0.0142925700000000, 0.0720009000000000, 0.0777151300000000 ] - [ -0.0004343500000000, -0.0006897300000000, -0.0003681500000000 ] - [ -0.0008564200000000, -0.0018227300000000, 0.0023306700000000 ] - [ 0.0012959500000000, -0.0005726900000000, 0.0001645500000000 ] - [ 0.0009703500000000, 0.0005412000000000, -0.0005562300000000 ] - [ -0.0007279800000000, -0.0009743800000000, 0.0005928700000000 ] - [ 0.0024885400000000, 0.0008548100000000, -0.0038407300000000 ] - [ -0.0005832300000000, 0.0007628600000000, -0.0003018500000000 ] - [ 0.0000603700000000, -0.0005953700000000, 0.0004426000000000 ] - [ -0.0001923900000000, -0.0004755200000000, 0.0002282400000000 ] - [ -0.0002820900000000, -0.0022563500000000, 0.0003946900000000 ] - [ 0.0002803500000000, -0.0007840000000000, 0.0002431600000000 ] - [ -0.0011241300000000, 0.0035381700000000, -0.0059451000000000 ] - [ 0.0001359200000000, 0.0006834500000000, 0.0001603900000000 ] - [ -0.0019218700000000, 0.0001889800000000, -0.0029713700000000 ] - [ -0.0006438000000000, 0.0016526000000000, -0.0010641500000000 ] - [ -0.0009495800000000, 0.0011136000000000, -0.0048678900000000 ] - [ -0.0007014400000000, -0.0001585100000000, 0.0000040000000000 ] - [ 0.0004382000000000, 0.0000733800000000, -0.0004179300000000 ] - [ 0.0005942600000000, -0.0000457700000000, -0.0007536300000000 ] - [ 0.0010621600000000, 0.0001333800000000, 0.0000813900000000 ] - [ 0.0006401300000000, 0.0001269800000000, 0.0004695700000000 ] - [ -0.0004594800000000, 0.0018009800000000, -0.0013432500000000 ] - [ -0.0006705300000000, 0.0001604400000000, -0.0000001200000000 ] - [ -0.0006790400000000, -0.0001508300000000, -0.0004957100000000 ] - [ -0.0007381000000000, -0.0000930900000000, 0.0002355600000000 ] - [ 0.0006951300000000, -0.0004166800000000, -0.0011953900000000 ] - [ 0.0006105700000000, -0.0001561700000000, -0.0000350900000000 ] - [ 0.0005461400000000, 0.0006792200000000, 0.0012962000000000 ] - [ 0.0006712700000000, 0.0001538800000000, -0.0000771900000000 ] - [ -0.0007725000000000, 0.0000817300000000, 0.0006179300000000 ] - [ -0.0005717700000000, 0.0001090500000000, -0.0001603100000000 ] - [ -0.0039961600000000, -0.0725208800000000, -0.0932282300000000 ] - [ -0.0001469500000000, -0.0005417400000000, 0.0001514200000000 ] - [ -0.0010199900000000, -0.0002696600000000, -0.0025261100000000 ] - [ -0.0000677700000000, -0.0005221900000000, -0.0001796200000000 ] - [ 0.0000764100000000, 0.0006703800000000, 0.0001769900000000 ] - [ 0.0004018700000000, 0.0009403900000000, -0.0001113400000000 ] - [ -0.0006389800000000, 0.0005602600000000, 0.0009788400000000 ] - [ -0.0000339000000000, 0.0005145900000000, 0.0001456400000000 ] - [ -0.0043572900000000, -0.0121449300000000, -0.0083646200000000 ] - [ 0.0005153000000000, 0.0006290900000000, -0.0009056000000000 ] - [ -0.0006210700000000, 0.0007412700000000, 0.0004887800000000 ] - [ -0.0011229800000000, 0.0008681600000000, 0.0007137000000000 ] - [ -0.0005749600000000, -0.0008551200000000, 0.0014228400000000 ] - [ 0.0002832400000000, 0.0003902500000000, 0.0020318800000000 ] - [ -0.0001600700000000, 0.0001635400000000, 0.0024452600000000 ] - [ 0.0006781700000000, -0.0007582400000000, -0.0009612700000000 ] - [ -0.0000649600000000, -0.0004429000000000, 0.0009310000000000 ] - [ 0.0003137800000000, -0.0002411500000000, 0.0006025700000000 ] - [ -0.0002751900000000, 0.0000287100000000, -0.0004086500000000 ] - [ -0.0002916700000000, -0.0002187500000000, -0.0007599300000000 ] - [ -0.0040290600000000, -0.0053867600000000, 0.0038125100000000 ] - [ -0.0002342400000000, 0.0001945000000000, -0.0008152800000000 ] - [ 0.0037307400000000, 0.0032455300000000, 0.0032471500000000 ] - [ 0.0004734500000000, 0.0001340900000000, 0.0012407700000000 ] - [ 0.0003323900000000, 0.0105883500000000, 0.0045839000000000 ] - [ -0.0004396700000000, 0.0003308300000000, -0.0009309700000000 ] - [ 0.0018892200000000, -0.0000072900000000, 0.0006383700000000 ] - [ 0.0002125000000000, 0.0001536500000000, 0.0014200800000000 ] - [ -0.0001532500000000, -0.0001479400000000, 0.0013163300000000 ] - [ 0.0007559600000000, -0.0001345200000000, 0.0006050800000000 ] - [ -0.0017948700000000, -0.0020623400000000, 0.0008662300000000 ] - [ -0.0004055200000000, -0.0003292000000000, -0.0009133000000000 ] - [ -0.0001842600000000, -0.0004472200000000, -0.0000431700000000 ] - [ -0.0007184400000000, -0.0011594600000000, -0.0002463500000000 ] - [ 0.0002930100000000, -0.0007391900000000, -0.0004471700000000 ] - [ 0.0001446500000000, -0.0005280700000000, -0.0001271600000000 ] - [ -0.0009209300000000, 0.0002323800000000, 0.0029186800000000 ] - [ 0.0003414100000000, 0.0006273900000000, -0.0000479100000000 ] - [ 0.0004816900000000, 0.0001275100000000, 0.0008691000000000 ] - [ 0.0004672200000000, -0.0003896400000000, 0.0008706500000000 ] - [ 0.0005879400000000, 0.0008770800000000, -0.0011414900000000 ] - [ 0.0003714000000000, 0.0005254900000000, -0.0009053900000000 ] - [ 0.0004983500000000, 0.0019667700000000, -0.0006933300000000 ] - [ -0.0005259700000000, 0.0006566600000000, 0.0009979300000000 ] - [ -0.0009460400000000, -0.0013347700000000, 0.0029391700000000 ] - [ -0.0004055600000000, -0.0006024200000000, 0.0009462900000000 ] - [ 0.0002771800000000, -0.0000850400000000, 0.0001760800000000 ] - [ 0.0007192800000000, -0.0009277300000000, -0.0009907200000000 ] - [ 0.0099651300000000, 0.0051434600000000, 0.0089422000000000 ] - [ 0.0003401200000000, -0.0002643700000000, 0.0010216500000000 ] - [ -0.0001970800000000, -0.0000474100000000, -0.0012590400000000 ] - [ -0.0015233700000000, -0.0005701900000000, 0.0006531000000000 ] - [ -0.0004850200000000, 0.0002990700000000, -0.0007605300000000 ] - [ -0.0000636100000000, 0.0008767700000000, -0.0021232300000000 ] - [ -0.0002494900000000, 0.0001996000000000, 0.0018074400000000 ] - [ 0.0004527700000000, 0.0002515200000000, 0.0008318100000000 ] - [ -0.0006349800000000, 0.0003124200000000, -0.0006790900000000 ] - [ -0.0004418700000000, 0.0002493100000000, -0.0012763100000000 ] - [ 0.0005077100000000, 0.0015335300000000, 0.0014551500000000 ] - [ 0.0005666500000000, 0.0003646900000000, 0.0009112400000000 ] - [ 0.0008255400000000, -0.0010418300000000, 0.0008134100000000 ] - [ 0.0005481500000000, -0.0003443900000000, 0.0009939900000000 ] - [ 0.0004283600000000, 0.0001582900000000, -0.0009783200000000 ] - [ -0.0006874400000000, -0.0005213100000000, -0.0005677000000000 ]- atom: 49 displacement: [ 0.0034831139475240, 0.0000000000000000, -0.0093737888406217 ] forces: - [ 0.0033555400000000, -0.0005339400000000, -0.0060931800000000 ] - [ 0.0000805500000000, -0.0000093600000000, 0.0000017400000000 ] - [ -0.0007035900000000, 0.0000048400000000, 0.0002869100000000 ] - [ 0.0006158100000000, -0.0004054200000000, -0.0005362600000000 ] - [ 0.0001233500000000, 0.0000531800000000, -0.0000783000000000 ] - [ -0.0001069600000000, 0.0000471000000000, 0.0001772200000000 ] - [ 0.0003324800000000, 0.0008041200000000, -0.0001770400000000 ] - [ 0.0000109800000000, 0.0000172800000000, 0.0000144700000000 ] - [ 0.0110696100000000, 0.0070548600000000, -0.0074078200000000 ] - [ -0.0001749200000000, -0.0002650900000000, 0.0001528200000000 ] - [ -0.0007976800000000, 0.0004039000000000, 0.0010374700000000 ] - [ 0.0003921500000000, 0.0003641600000000, -0.0000263000000000 ] - [ -0.0024766300000000, -0.0022106900000000, -0.0013796100000000 ] - [ -0.0000918200000000, -0.0002212700000000, -0.0000923800000000 ] - [ -0.0011550300000000, -0.0005220800000000, 0.0076278000000000 ] - [ 0.0006115500000000, -0.0001468200000000, 0.0002017200000000 ] - [ -0.0157954800000000, -0.0745271900000000, -0.0780920200000000 ] - [ -0.0003424800000000, -0.0007656200000000, -0.0001978300000000 ] - [ 0.0016254800000000, 0.0003359700000000, -0.0017486400000000 ] - [ -0.0005301200000000, -0.0008874700000000, 0.0004182200000000 ] - [ -0.0001962400000000, 0.0009128400000000, 0.0011143200000000 ] - [ 0.0014635200000000, 0.0024541100000000, -0.0000231100000000 ] - [ -0.0032320900000000, 0.0006269200000000, 0.0032791000000000 ] - [ -0.0001670400000000, 0.0006973100000000, -0.0002605800000000 ] - [ -0.0008017800000000, -0.0008660000000000, -0.0010311100000000 ] - [ -0.0005459300000000, -0.0009998400000000, -0.0008016300000000 ] - [ 0.0009996600000000, 0.0007761500000000, 0.0001964100000000 ] - [ 0.0004752700000000, -0.0006823100000000, 0.0003272400000000 ] - [ 0.0018574500000000, -0.0020888700000000, 0.0065058400000000 ] - [ 0.0006193900000000, 0.0007865800000000, 0.0004089900000000 ] - [ 0.0011907700000000, 0.0012843200000000, 0.0024136200000000 ] - [ -0.0000825800000000, -0.0001821200000000, 0.0004945200000000 ] - [ -0.0003833700000000, -0.0014188700000000, 0.0049162500000000 ] - [ -0.0006337800000000, -0.0001566600000000, 0.0000483700000000 ] - [ 0.0008959200000000, -0.0003866300000000, 0.0003669900000000 ] - [ 0.0007427400000000, -0.0002689100000000, 0.0007086800000000 ] - [ 0.0002727400000000, 0.0001800600000000, -0.0001305700000000 ] - [ 0.0006958900000000, 0.0001879600000000, -0.0005240400000000 ] - [ -0.0008706100000000, -0.0014757200000000, 0.0014200700000000 ] - [ -0.0006651400000000, 0.0001545500000000, 0.0000464600000000 ] - [ -0.0006574800000000, -0.0001643900000000, 0.0005486100000000 ] - [ -0.0005979300000000, -0.0002214400000000, -0.0001901700000000 ] - [ 0.0006424700000000, 0.0000979900000000, 0.0011488800000000 ] - [ 0.0007251800000000, -0.0001590700000000, -0.0000230700000000 ] - [ 0.0007884500000000, -0.0003618700000000, -0.0013565000000000 ] - [ 0.0006649200000000, 0.0001614300000000, 0.0000236200000000 ] - [ -0.0005627700000000, 0.0002336100000000, -0.0005705600000000 ] - [ -0.0007629300000000, 0.0002057400000000, 0.0002167700000000 ] - [ 0.0049682100000000, 0.0726861800000000, 0.0928248200000000 ] - [ -0.0001553200000000, -0.0005749500000000, 0.0000823800000000 ] - [ 0.0012900800000000, -0.0008309700000000, 0.0022866300000000 ] - [ 0.0003734700000000, -0.0006077500000000, -0.0000546400000000 ] - [ 0.0002312600000000, 0.0004552900000000, -0.0004121200000000 ] - [ -0.0000997200000000, 0.0001795000000000, -0.0001203200000000 ] - [ 0.0003406300000000, 0.0005487400000000, -0.0007401300000000 ] - [ -0.0002756300000000, 0.0006150900000000, 0.0000850500000000 ] - [ 0.0054516400000000, 0.0134627500000000, 0.0064726300000000 ] - [ 0.0005484300000000, 0.0006825300000000, -0.0009789900000000 ] - [ -0.0004479100000000, 0.0005807800000000, 0.0014068800000000 ] - [ 0.0000535700000000, 0.0004534500000000, 0.0011879800000000 ] - [ -0.0004972400000000, -0.0004678500000000, 0.0004771800000000 ] - [ -0.0013536500000000, -0.0017117300000000, -0.0001423200000000 ] - [ 0.0012268500000000, -0.0014845600000000, -0.0043364200000000 ] - [ 0.0003934600000000, -0.0005635100000000, -0.0009383800000000 ] - [ 0.0007692400000000, -0.0000308200000000, 0.0007732800000000 ] - [ 0.0003855800000000, -0.0002308000000000, 0.0010998500000000 ] - [ -0.0004239600000000, -0.0005032900000000, -0.0013009600000000 ] - [ -0.0004046600000000, -0.0002515600000000, -0.0009328300000000 ] - [ 0.0033781300000000, 0.0059191200000000, -0.0055284500000000 ] - [ -0.0004698400000000, 0.0002806500000000, -0.0008896400000000 ] - [ -0.0030198800000000, -0.0027637600000000, -0.0015718000000000 ] - [ 0.0002226200000000, 0.0003378300000000, 0.0004561600000000 ] - [ -0.0012769200000000, -0.0101113000000000, -0.0064690800000000 ] - [ -0.0005275700000000, 0.0003592000000000, -0.0009389100000000 ] - [ -0.0009220100000000, 0.0006978500000000, 0.0012220800000000 ] - [ 0.0007513100000000, 0.0005357200000000, 0.0004324900000000 ] - [ 0.0011166300000000, -0.0005369900000000, 0.0005404600000000 ] - [ 0.0002110000000000, -0.0005594300000000, 0.0012578000000000 ] - [ 0.0008309600000000, 0.0013628300000000, -0.0027398500000000 ] - [ -0.0005644600000000, -0.0003624100000000, -0.0009460500000000 ] - [ -0.0001171500000000, -0.0006727600000000, 0.0002803200000000 ] - [ 0.0004189400000000, 0.0000442900000000, 0.0004815100000000 ] - [ 0.0000132000000000, -0.0003772400000000, 0.0002079300000000 ] - [ 0.0001498400000000, -0.0005784100000000, -0.0001158700000000 ] - [ 0.0012174000000000, 0.0008982100000000, -0.0031356000000000 ] - [ -0.0000402200000000, 0.0004885600000000, -0.0001913900000000 ] - [ -0.0007876700000000, 0.0010006900000000, -0.0006409500000000 ] - [ -0.0007759400000000, 0.0015123500000000, -0.0006348100000000 ] - [ 0.0004556100000000, 0.0004166800000000, -0.0007305700000000 ] - [ 0.0006971400000000, 0.0007941100000000, -0.0009844100000000 ] - [ -0.0015544300000000, -0.0006634300000000, 0.0025839600000000 ] - [ -0.0005390300000000, 0.0006528400000000, 0.0008854700000000 ] - [ -0.0001199300000000, 0.0000238600000000, -0.0010441700000000 ] - [ -0.0006669300000000, -0.0007178900000000, 0.0009483700000000 ] - [ 0.0007970300000000, -0.0012391500000000, -0.0020718300000000 ] - [ 0.0003479100000000, -0.0003878000000000, -0.0009027700000000 ] - [ -0.0094290900000000, -0.0056914000000000, -0.0073009700000000 ] - [ 0.0003658000000000, -0.0002098300000000, 0.0006770900000000 ] - [ -0.0005058700000000, -0.0004227900000000, -0.0004444500000000 ] - [ 0.0008040500000000, 0.0000873200000000, -0.0023717600000000 ] - [ -0.0002117600000000, 0.0001742300000000, -0.0009420200000000 ] - [ -0.0006392800000000, -0.0004052800000000, 0.0004260700000000 ] - [ 0.0009495700000000, 0.0002712200000000, -0.0001196500000000 ] - [ 0.0002574600000000, 0.0002255600000000, 0.0008769700000000 ] - [ -0.0003308700000000, 0.0003758000000000, -0.0011839100000000 ] - [ -0.0005209500000000, 0.0004402100000000, -0.0005812400000000 ] - [ 0.0004632700000000, -0.0008333300000000, 0.0003933200000000 ] - [ 0.0003976100000000, 0.0003231500000000, 0.0009639200000000 ] - [ 0.0001367000000000, 0.0003547600000000, 0.0010531800000000 ] - [ 0.0004227900000000, -0.0003476900000000, 0.0008709300000000 ] - [ -0.0013898600000000, -0.0008487100000000, -0.0008803000000000 ] - [ -0.0002870800000000, -0.0001712800000000, -0.0012995600000000 ]- atom: 57 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ 0.0022912300000000, 0.0001653200000000, -0.0003311100000000 ] - [ -0.0006074100000000, -0.0000973400000000, -0.0001036300000000 ] - [ -0.0006731900000000, -0.0001906600000000, 0.0001186600000000 ] - [ 0.0003304500000000, 0.0005945500000000, -0.0006463300000000 ] - [ -0.0003811800000000, 0.0003423000000000, -0.0003315300000000 ] - [ -0.0003964800000000, -0.0003870600000000, 0.0005268500000000 ] - [ 0.0014322100000000, 0.0014556400000000, 0.0007714700000000 ] - [ -0.0007192700000000, 0.0000903200000000, -0.0001677200000000 ] - [ -0.0056978500000000, -0.0072472000000000, -0.0008020000000000 ] - [ -0.0025312800000000, -0.0000122000000000, -0.0005846000000000 ] - [ 0.0005110700000000, 0.0002123000000000, 0.0008553500000000 ] - [ -0.0016001600000000, -0.0004333500000000, -0.0015235600000000 ] - [ 0.0187287600000000, 0.0072186700000000, 0.0027593200000000 ] - [ -0.0023583200000000, 0.0002605300000000, -0.0010851000000000 ] - [ 0.0034434800000000, 0.0005147500000000, 0.0043867500000000 ] - [ -0.0019097700000000, 0.0000777100000000, -0.0016412000000000 ] - [ 0.0781957700000000, 0.0522915100000000, -0.0535579800000000 ] - [ -0.0024268100000000, -0.0010639800000000, -0.0010011000000000 ] - [ -0.0033957800000000, -0.0007410300000000, -0.0008101000000000 ] - [ -0.0039872300000000, 0.0048654100000000, 0.0064558100000000 ] - [ -0.0010891900000000, 0.0016769700000000, 0.0002068700000000 ] - [ -0.0010382000000000, 0.0022355500000000, -0.0043826200000000 ] - [ 0.0069006700000000, 0.0053296900000000, 0.0074006200000000 ] - [ -0.0022069000000000, 0.0012834900000000, -0.0012505800000000 ] - [ -0.0013411000000000, -0.0012354000000000, 0.0002553900000000 ] - [ -0.0013301900000000, -0.0055440600000000, -0.0034419000000000 ] - [ 0.0040535800000000, -0.0048810600000000, 0.0015087400000000 ] - [ -0.0012550500000000, -0.0003225500000000, -0.0003264800000000 ] - [ 0.0020288500000000, -0.0001019300000000, 0.0027299500000000 ] - [ -0.0011895700000000, 0.0001085600000000, -0.0005988600000000 ] - [ -0.0013756800000000, 0.0002622300000000, -0.0016095300000000 ] - [ -0.0001656800000000, 0.0002814600000000, 0.0000974200000000 ] - [ 0.0049615600000000, 0.0008510600000000, 0.0088072200000000 ] - [ -0.0008846900000000, -0.0001877600000000, -0.0003867000000000 ] - [ 0.0006497300000000, 0.0000212700000000, -0.0011955300000000 ] - [ 0.0008511700000000, -0.0001957100000000, 0.0005723100000000 ] - [ 0.0001024600000000, 0.0001712000000000, -0.0000184400000000 ] - [ 0.0002238700000000, 0.0001198000000000, -0.0024902900000000 ] - [ 0.0115582500000000, 0.0042305800000000, -0.0057392700000000 ] - [ -0.0009009100000000, 0.0001885300000000, -0.0002434600000000 ] - [ -0.0007640600000000, -0.0001802700000000, -0.0000344500000000 ] - [ -0.0006491100000000, -0.0001602200000000, -0.0005034100000000 ] - [ 0.0008990100000000, -0.0002107000000000, 0.0006261900000000 ] - [ 0.0004997300000000, -0.0001474800000000, -0.0003042500000000 ] - [ 0.0009448900000000, -0.0001756300000000, 0.0002198700000000 ] - [ 0.0004855800000000, 0.0001368500000000, -0.0002784700000000 ] - [ -0.0008260800000000, 0.0001326600000000, -0.0002801500000000 ] - [ -0.0005682900000000, 0.0000440700000000, 0.0006881100000000 ] - [ 0.0061392500000000, 0.0207722600000000, -0.0028638900000000 ] - [ 0.0009674800000000, 0.0001403500000000, 0.0005253000000000 ] - [ 0.0019135500000000, -0.0008182800000000, 0.0004339600000000 ] - [ 0.0017226000000000, -0.0028798200000000, -0.0001638600000000 ] - [ 0.0002015400000000, 0.0002347200000000, -0.0001311600000000 ] - [ 0.0013674000000000, 0.0015796300000000, 0.0012156100000000 ] - [ -0.0015426200000000, 0.0001531200000000, -0.0010957800000000 ] - [ 0.0008671900000000, -0.0001600500000000, 0.0006527900000000 ] - [ -0.1219716700000000, -0.0982518900000000, 0.0631913100000000 ] - [ 0.0015179800000000, 0.0010616100000000, -0.0007719900000000 ] - [ 0.0009554900000000, -0.0000488600000000, 0.0009972500000000 ] - [ 0.0111981900000000, -0.0020755800000000, 0.0001949100000000 ] - [ 0.0002272900000000, -0.0005952600000000, 0.0016351100000000 ] - [ -0.0016815200000000, -0.0019729400000000, 0.0012423900000000 ] - [ -0.0024521900000000, -0.0015730900000000, -0.0063803600000000 ] - [ 0.0014169800000000, -0.0010959800000000, -0.0005717700000000 ] - [ 0.0005161400000000, -0.0002132800000000, 0.0004759200000000 ] - [ 0.0012051300000000, 0.0003456600000000, 0.0026411400000000 ] - [ -0.0013552000000000, -0.0000011000000000, -0.0017578300000000 ] - [ 0.0003603600000000, -0.0000644000000000, -0.0000711600000000 ] - [ -0.0003898100000000, 0.0013365500000000, -0.0030014900000000 ] - [ 0.0003402100000000, 0.0002262000000000, 0.0000098500000000 ] - [ 0.0006896100000000, 0.0009370500000000, 0.0025641700000000 ] - [ 0.0006276700000000, 0.0002421300000000, 0.0006213100000000 ] - [ 0.0035040900000000, 0.0030164500000000, -0.0227978100000000 ] - [ 0.0003148000000000, 0.0002053900000000, -0.0006792600000000 ] - [ 0.0022158200000000, 0.0005049000000000, 0.0019642700000000 ] - [ 0.0015358300000000, 0.0001311600000000, -0.0007117300000000 ] - [ 0.0015493600000000, -0.0007827300000000, 0.0005009800000000 ] - [ 0.0007311700000000, -0.0004846400000000, 0.0028146800000000 ] - [ -0.0080171300000000, -0.0035839600000000, 0.0073053100000000 ] - [ 0.0001407100000000, -0.0003256300000000, -0.0007205200000000 ] - [ 0.0006931000000000, -0.0001009200000000, 0.0002665500000000 ] - [ 0.0064140800000000, 0.0075498600000000, 0.0026314000000000 ] - [ -0.0060571000000000, 0.0046216000000000, -0.0013600600000000 ] - [ 0.0012223000000000, -0.0013484500000000, 0.0002881000000000 ] - [ -0.0012696400000000, -0.0001042400000000, -0.0010599900000000 ] - [ 0.0011527400000000, 0.0013636200000000, 0.0003962200000000 ] - [ 0.0005827700000000, 0.0002571500000000, 0.0005913900000000 ] - [ -0.0008483000000000, 0.0009342500000000, -0.0003955400000000 ] - [ 0.0016589600000000, 0.0019826200000000, -0.0012023700000000 ] - [ 0.0016656000000000, 0.0024955300000000, -0.0013163700000000 ] - [ -0.0024414500000000, 0.0040241500000000, 0.0015807500000000 ] - [ 0.0003067700000000, 0.0002573500000000, 0.0010524900000000 ] - [ -0.0009064900000000, -0.0004782900000000, 0.0001971000000000 ] - [ 0.0002026400000000, -0.0001667500000000, 0.0012600600000000 ] - [ 0.0005274200000000, -0.0003621600000000, -0.0007181800000000 ] - [ 0.0005258400000000, -0.0003702400000000, -0.0005929900000000 ] - [ -0.0085723300000000, -0.0018706300000000, -0.0000251800000000 ] - [ 0.0012438900000000, -0.0003345100000000, 0.0017652200000000 ] - [ 0.0009125300000000, 0.0000655000000000, 0.0005516300000000 ] - [ -0.0002485300000000, -0.0014321700000000, -0.0044475200000000 ] - [ 0.0004927000000000, -0.0001071900000000, -0.0001908000000000 ] - [ 0.0001939600000000, 0.0017386600000000, 0.0071120200000000 ] - [ -0.0002269600000000, 0.0012124300000000, -0.0088663800000000 ] - [ 0.0012213000000000, 0.0002183400000000, 0.0017456500000000 ] - [ -0.0000763500000000, 0.0003724200000000, -0.0010285000000000 ] - [ -0.0009629600000000, 0.0012265300000000, 0.0000031900000000 ] - [ -0.0002937200000000, 0.0009468400000000, 0.0004194600000000 ] - [ 0.0010391700000000, 0.0004282100000000, 0.0010936200000000 ] - [ -0.0001822500000000, -0.0000056800000000, 0.0005762600000000 ] - [ 0.0009968200000000, -0.0003412500000000, 0.0011414700000000 ] - [ -0.0000311100000000, -0.0001774500000000, -0.0006240100000000 ] - [ -0.0005738900000000, -0.0001022400000000, -0.0014288900000000 ]- atom: 57 displacement: [ -0.0099993316166090, 0.0000000000000000, -0.0001156166989833 ] forces: - [ -0.0022963600000000, -0.0001477000000000, 0.0003432300000000 ] - [ 0.0006074900000000, 0.0000978500000000, 0.0001045300000000 ] - [ 0.0006755700000000, 0.0001899100000000, -0.0001176700000000 ] - [ -0.0003436400000000, -0.0005930000000000, 0.0006493700000000 ] - [ 0.0003818800000000, -0.0003427200000000, 0.0003298200000000 ] - [ 0.0004003200000000, 0.0003891400000000, -0.0005333200000000 ] - [ -0.0014323500000000, -0.0014570100000000, -0.0007716100000000 ] - [ 0.0007232200000000, -0.0000899100000000, 0.0001679300000000 ] - [ 0.0057209100000000, 0.0067250300000000, 0.0008096000000000 ] - [ 0.0025428700000000, -0.0005366000000000, 0.0005853600000000 ] - [ -0.0005057000000000, 0.0003303400000000, -0.0008521200000000 ] - [ 0.0016061800000000, 0.0009861700000000, 0.0015315500000000 ] - [ -0.0193869500000000, -0.0087881900000000, -0.0028289800000000 ] - [ 0.0023651700000000, -0.0008116200000000, 0.0010920700000000 ] - [ -0.0034500300000000, 0.0000288300000000, -0.0044710400000000 ] - [ 0.0019186400000000, 0.0004709500000000, 0.0016440000000000 ] - [ -0.0787057000000000, -0.0522407000000000, 0.0512430900000000 ] - [ 0.0016985100000000, -0.0004087000000000, 0.0004306200000000 ] - [ 0.0041256100000000, -0.0007436000000000, 0.0013898200000000 ] - [ 0.0047284800000000, -0.0063967400000000, -0.0059539000000000 ] - [ 0.0018320600000000, -0.0002032300000000, 0.0003667800000000 ] - [ 0.0017732900000000, -0.0007821900000000, 0.0049773100000000 ] - [ -0.0077559600000000, -0.0039279500000000, -0.0080021300000000 ] - [ 0.0014760500000000, 0.0001905300000000, 0.0006799900000000 ] - [ 0.0006062000000000, -0.0002302300000000, -0.0008281500000000 ] - [ 0.0005991700000000, 0.0041141300000000, 0.0028925700000000 ] - [ -0.0033335300000000, 0.0034308900000000, -0.0009477600000000 ] - [ 0.0019983200000000, -0.0011466400000000, 0.0008985000000000 ] - [ -0.0012952700000000, 0.0015939600000000, -0.0021547800000000 ] - [ 0.0019339200000000, 0.0013626100000000, 0.0011721400000000 ] - [ 0.0006454600000000, 0.0012156400000000, 0.0010413200000000 ] - [ -0.0005737600000000, 0.0012103700000000, -0.0006831800000000 ] - [ -0.0062673000000000, -0.0011822400000000, -0.0087633800000000 ] - [ -0.0004508300000000, -0.0001269100000000, 0.0004383600000000 ] - [ 0.0006897400000000, -0.0003356200000000, 0.0011419400000000 ] - [ 0.0004802900000000, -0.0001194400000000, -0.0006351100000000 ] - [ 0.0012330800000000, 0.0001432700000000, -0.0000246000000000 ] - [ 0.0011113500000000, 0.0001943600000000, 0.0024633700000000 ] - [ -0.0129317500000000, -0.0039389700000000, 0.0061048300000000 ] - [ -0.0004345700000000, 0.0001260400000000, 0.0002954600000000 ] - [ -0.0005713500000000, -0.0001344500000000, 0.0000876000000000 ] - [ -0.0006871400000000, -0.0001538500000000, 0.0005553300000000 ] - [ 0.0004363100000000, -0.0001022300000000, -0.0006761200000000 ] - [ 0.0008368300000000, -0.0001670900000000, 0.0002593500000000 ] - [ 0.0003909400000000, 0.0004915800000000, -0.0002629700000000 ] - [ 0.0008506600000000, 0.0001779700000000, 0.0002255900000000 ] - [ -0.0005098400000000, 0.0001818900000000, 0.0003282000000000 ] - [ -0.0007685200000000, 0.0002717400000000, -0.0006435500000000 ] - [ -0.0065047100000000, -0.0217079300000000, 0.0030812100000000 ] - [ -0.0012778900000000, -0.0012513300000000, -0.0002859900000000 ] - [ -0.0016150100000000, -0.0002875100000000, -0.0006769300000000 ] - [ -0.0014250400000000, 0.0017898100000000, -0.0000734300000000 ] - [ 0.0001029900000000, 0.0008846400000000, -0.0001022200000000 ] - [ -0.0010672400000000, -0.0004757700000000, -0.0014599500000000 ] - [ 0.0012477100000000, 0.0009733400000000, 0.0013355900000000 ] - [ -0.0011743700000000, 0.0012718900000000, -0.0004128400000000 ] - [ 0.1237225000000000, 0.0989244500000000, -0.0631238100000000 ] - [ -0.0004567800000000, 0.0002512200000000, -0.0011179000000000 ] - [ -0.0020205700000000, 0.0013636000000000, 0.0008896100000000 ] - [ -0.0124624900000000, 0.0034339000000000, 0.0016902000000000 ] - [ -0.0012972700000000, -0.0007228300000000, 0.0002548200000000 ] - [ 0.0006351800000000, 0.0006819700000000, 0.0006398200000000 ] - [ 0.0035285100000000, 0.0002687000000000, 0.0044848900000000 ] - [ -0.0003577700000000, -0.0002140800000000, -0.0013167400000000 ] - [ 0.0001711000000000, -0.0002509600000000, 0.0012115100000000 ] - [ -0.0005180200000000, -0.0008158700000000, -0.0009574000000000 ] - [ 0.0006687600000000, -0.0004634800000000, 0.0000709300000000 ] - [ -0.0010544800000000, -0.0003999800000000, -0.0016269500000000 ] - [ -0.0003073800000000, -0.0008777500000000, 0.0013056400000000 ] - [ -0.0010340800000000, 0.0002365400000000, -0.0017090300000000 ] - [ -0.0000039400000000, -0.0004774800000000, -0.0008731200000000 ] - [ 0.0000660000000000, 0.0002209600000000, 0.0010831800000000 ] - [ -0.0043420400000000, -0.0022851700000000, 0.0206579200000000 ] - [ -0.0012845400000000, 0.0004848800000000, -0.0011777400000000 ] - [ -0.0012442800000000, 0.0001883500000000, -0.0001038400000000 ] - [ -0.0005746500000000, 0.0005641600000000, 0.0025939000000000 ] - [ -0.0005886700000000, 0.0000938300000000, 0.0013465100000000 ] - [ 0.0002353500000000, -0.0002037700000000, -0.0009729800000000 ] - [ 0.0070748300000000, 0.0029459100000000, -0.0093739100000000 ] - [ -0.0011063300000000, -0.0003634700000000, -0.0011339800000000 ] - [ -0.0009946000000000, -0.0009963400000000, -0.0000198700000000 ] - [ -0.0067968400000000, -0.0087364700000000, -0.0024158900000000 ] - [ 0.0064074100000000, -0.0057451600000000, 0.0011236700000000 ] - [ -0.0009214900000000, 0.0002402700000000, -0.0005270000000000 ] - [ 0.0015700300000000, 0.0012071000000000, 0.0008274100000000 ] - [ -0.0008521800000000, -0.0002542300000000, -0.0006324200000000 ] - [ -0.0008921300000000, 0.0008574900000000, -0.0003547100000000 ] - [ 0.0005560400000000, 0.0001591500000000, 0.0006482000000000 ] - [ -0.0006093300000000, -0.0006838400000000, -0.0006730600000000 ] - [ -0.0006077100000000, -0.0011948200000000, -0.0005685800000000 ] - [ 0.0013820900000000, -0.0027220400000000, 0.0003073100000000 ] - [ -0.0013720500000000, 0.0010558300000000, 0.0008312100000000 ] - [ -0.0001577400000000, -0.0008397400000000, 0.0016918800000000 ] - [ -0.0012684700000000, -0.0011477700000000, 0.0006214200000000 ] - [ 0.0005370400000000, -0.0009541300000000, -0.0011729000000000 ] - [ 0.0005399500000000, -0.0009476500000000, -0.0012956600000000 ] - [ 0.0092406500000000, 0.0013805900000000, 0.0018177200000000 ] - [ -0.0005542600000000, -0.0001312600000000, -0.0000700600000000 ] - [ -0.0016076700000000, -0.0005301600000000, -0.0022512600000000 ] - [ -0.0004331600000000, 0.0009803700000000, 0.0027912000000000 ] - [ -0.0011910900000000, 0.0005737400000000, -0.0015142100000000 ] - [ -0.0008557700000000, -0.0012777800000000, -0.0088620100000000 ] - [ 0.0009174200000000, -0.0007567200000000, 0.0106719700000000 ] - [ -0.0005361400000000, 0.0002445800000000, -0.0000551500000000 ] - [ -0.0008867000000000, 0.0003153000000000, -0.0008311400000000 ] - [ 0.0000017000000000, -0.0005446900000000, -0.0018610100000000 ] - [ 0.0012581200000000, -0.0002635200000000, 0.0014320300000000 ] - [ -0.0000806000000000, 0.0002604500000000, 0.0007565600000000 ] - [ 0.0011431400000000, -0.0006868800000000, 0.0012700800000000 ] - [ -0.0000304500000000, -0.0003516300000000, 0.0007146200000000 ] - [ -0.0009360700000000, -0.0005133800000000, -0.0012272700000000 ] - [ -0.0003924900000000, -0.0005931100000000, -0.0004193200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012725500000000, -0.0014389300000000, -0.0033208100000000 ] - [ -0.0002501800000000, -0.0000427300000000, -0.0000553500000000 ] - [ -0.0005381900000000, 0.0000883700000000, 0.0001667200000000 ] - [ 0.0015423200000000, -0.0003656900000000, 0.0001655100000000 ] - [ 0.0004076500000000, -0.0001161800000000, -0.0000025700000000 ] - [ -0.0006922100000000, -0.0001232000000000, 0.0003981100000000 ] - [ 0.0017436300000000, -0.0009196600000000, -0.0016120200000000 ] - [ -0.0004288000000000, 0.0000674700000000, -0.0000805100000000 ] - [ -0.0092672900000000, -0.0112598200000000, -0.0013800600000000 ] - [ -0.0010490500000000, -0.0012278400000000, -0.0000808900000000 ] - [ 0.0008083500000000, -0.0015463500000000, 0.0017781700000000 ] - [ -0.0010260000000000, -0.0006753100000000, -0.0013275100000000 ] - [ 0.0088820700000000, 0.0149541000000000, 0.0002459200000000 ] - [ -0.0011212900000000, 0.0000059500000000, -0.0003772900000000 ] - [ 0.0002721800000000, 0.0025814200000000, 0.0083764800000000 ] - [ -0.0009165900000000, 0.0006691900000000, -0.0008091500000000 ] - [ 0.0567427200000000, 0.1023307700000000, -0.0759125500000000 ] - [ -0.0011953500000000, -0.0007198200000000, -0.0005520100000000 ] - [ -0.0014950000000000, 0.0016597600000000, -0.0014396000000000 ] - [ 0.0011813300000000, 0.0027368300000000, 0.0033538500000000 ] - [ 0.0003139800000000, 0.0013803300000000, 0.0006728800000000 ] - [ -0.0015670400000000, 0.0052820000000000, -0.0048770400000000 ] - [ 0.0000405900000000, 0.0024333700000000, 0.0076325000000000 ] - [ -0.0012375900000000, 0.0012776400000000, -0.0008131600000000 ] - [ -0.0008826700000000, -0.0022968400000000, 0.0010524200000000 ] - [ -0.0018947200000000, -0.0062706600000000, -0.0037674700000000 ] - [ 0.0061761300000000, -0.0112644700000000, 0.0042324800000000 ] - [ -0.0005913600000000, -0.0007535600000000, -0.0001222900000000 ] - [ 0.0009595300000000, -0.0027106500000000, 0.0026162300000000 ] - [ -0.0004193700000000, 0.0001659900000000, -0.0000259700000000 ] - [ -0.0015360100000000, -0.0001960900000000, -0.0023143500000000 ] - [ 0.0003263200000000, -0.0014000000000000, 0.0005984900000000 ] - [ 0.0002816000000000, -0.0003346300000000, 0.0035906000000000 ] - [ -0.0007744300000000, -0.0001455400000000, -0.0001085300000000 ] - [ 0.0007305900000000, -0.0000615300000000, -0.0005118500000000 ] - [ 0.0007135900000000, -0.0000800500000000, 0.0000328600000000 ] - [ 0.0004973700000000, 0.0002589500000000, 0.0002331700000000 ] - [ 0.0005437000000000, 0.0004622600000000, -0.0003259100000000 ] - [ 0.0030848600000000, 0.0112669400000000, 0.0080559500000000 ] - [ -0.0007522600000000, 0.0001851200000000, -0.0001284800000000 ] - [ -0.0007027700000000, -0.0002003500000000, -0.0000066900000000 ] - [ -0.0006931300000000, -0.0002862500000000, -0.0007025000000000 ] - [ 0.0009977100000000, -0.0002278400000000, 0.0012788500000000 ] - [ 0.0005668300000000, -0.0001610300000000, -0.0001903300000000 ] - [ 0.0007572800000000, -0.0006519700000000, -0.0004723500000000 ] - [ 0.0005678600000000, 0.0001249100000000, -0.0001747100000000 ] - [ -0.0008067700000000, 0.0000806000000000, -0.0002889900000000 ] - [ -0.0005920500000000, -0.0000616700000000, 0.0008215300000000 ] - [ 0.0226806900000000, 0.0282621300000000, -0.0051851800000000 ] - [ 0.0002876200000000, -0.0002333500000000, 0.0002556500000000 ] - [ 0.0027801900000000, -0.0021103900000000, 0.0007734900000000 ] - [ 0.0000865200000000, -0.0012655900000000, -0.0003574300000000 ] - [ -0.0001542400000000, 0.0004036300000000, -0.0004293800000000 ] - [ 0.0014350100000000, 0.0011719600000000, 0.0014775500000000 ] - [ -0.0012719900000000, 0.0012105100000000, -0.0011813400000000 ] - [ 0.0004670100000000, 0.0000913100000000, 0.0004487400000000 ] - [ -0.0999336300000000, -0.1553917500000000, 0.0942009600000000 ] - [ 0.0009350400000000, 0.0007649500000000, -0.0008630600000000 ] - [ 0.0001713300000000, -0.0001890200000000, 0.0008527900000000 ] - [ 0.0022418200000000, -0.0043784400000000, 0.0002300100000000 ] - [ -0.0004769200000000, -0.0008749100000000, 0.0011733600000000 ] - [ -0.0018611200000000, -0.0033233900000000, 0.0014554100000000 ] - [ 0.0015124900000000, -0.0031204000000000, -0.0043604900000000 ] - [ 0.0009724600000000, -0.0009979000000000, -0.0007976900000000 ] - [ 0.0001058200000000, 0.0003936500000000, 0.0000474300000000 ] - [ 0.0011868000000000, 0.0004180400000000, 0.0026429400000000 ] - [ -0.0016280700000000, 0.0012132200000000, -0.0027464000000000 ] - [ 0.0001149200000000, -0.0000066800000000, -0.0002774100000000 ] - [ 0.0002473700000000, 0.0019260300000000, -0.0034405400000000 ] - [ -0.0001357300000000, 0.0004503200000000, -0.0005237900000000 ] - [ 0.0011158000000000, 0.0014145500000000, 0.0034922600000000 ] - [ 0.0002827700000000, 0.0005778400000000, 0.0003907300000000 ] - [ 0.0002963400000000, -0.0068858400000000, -0.0048626200000000 ] - [ -0.0001394900000000, 0.0002010600000000, -0.0008860100000000 ] - [ 0.0006048300000000, -0.0005202800000000, 0.0016664200000000 ] - [ 0.0004551700000000, -0.0002392600000000, 0.0005026600000000 ] - [ 0.0007713800000000, -0.0006756900000000, 0.0004994400000000 ] - [ 0.0012049300000000, -0.0015414200000000, 0.0015089400000000 ] - [ -0.0015839300000000, -0.0060514900000000, -0.0102062100000000 ] - [ -0.0002608200000000, -0.0004425100000000, -0.0007764200000000 ] - [ 0.0003099000000000, 0.0001952500000000, 0.0001426900000000 ] - [ 0.0072289700000000, 0.0084475800000000, 0.0031084800000000 ] - [ -0.0048349900000000, 0.0150720200000000, -0.0033641100000000 ] - [ 0.0006973300000000, -0.0009134700000000, 0.0000861200000000 ] - [ 0.0002002600000000, 0.0013575300000000, -0.0008209700000000 ] - [ 0.0006418400000000, 0.0009675400000000, 0.0001330300000000 ] - [ 0.0004969900000000, 0.0001827400000000, 0.0006464900000000 ] - [ -0.0014969100000000, 0.0021443000000000, -0.0009974100000000 ] - [ 0.0023911800000000, 0.0031124100000000, -0.0015213200000000 ] - [ 0.0018682700000000, 0.0030954300000000, -0.0014873000000000 ] - [ -0.0039130400000000, 0.0068492200000000, 0.0023291100000000 ] - [ -0.0001374100000000, 0.0006501500000000, 0.0010209400000000 ] - [ -0.0003376700000000, 0.0008186000000000, -0.0003243800000000 ] - [ -0.0000477800000000, -0.0001989900000000, 0.0011285500000000 ] - [ 0.0002430700000000, 0.0001999100000000, -0.0006040000000000 ] - [ 0.0002312700000000, 0.0001990000000000, -0.0004786000000000 ] - [ -0.0005946900000000, 0.0010447900000000, -0.0169010400000000 ] - [ 0.0007618900000000, -0.0003675300000000, 0.0012595500000000 ] - [ 0.0001614200000000, -0.0004854400000000, 0.0000414600000000 ] - [ -0.0016058900000000, -0.0016584500000000, -0.0032660800000000 ] - [ -0.0001097700000000, 0.0000879800000000, -0.0008204600000000 ] - [ 0.0029130900000000, -0.0010126200000000, 0.0092717400000000 ] - [ 0.0021866500000000, 0.0005314100000000, -0.0070249200000000 ] - [ 0.0007025300000000, 0.0001624400000000, 0.0012917100000000 ] - [ -0.0002837100000000, 0.0005657400000000, -0.0011272300000000 ] - [ -0.0008449100000000, 0.0017522700000000, 0.0002569600000000 ] - [ 0.0004762300000000, 0.0029492800000000, -0.0011505000000000 ] - [ 0.0008497900000000, 0.0004690600000000, 0.0010255200000000 ] - [ 0.0000397400000000, 0.0009513700000000, 0.0010807000000000 ] - [ 0.0007279800000000, -0.0002628700000000, 0.0010424600000000 ] - [ 0.0000002500000000, 0.0000318500000000, -0.0005580400000000 ] - [ -0.0004128700000000, 0.0003373100000000, -0.0016657200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012684200000000, 0.0014763700000000, 0.0033178000000000 ] - [ 0.0002511800000000, 0.0000434900000000, 0.0000558900000000 ] - [ 0.0005393900000000, -0.0000844800000000, -0.0001651700000000 ] - [ -0.0015453200000000, 0.0003700500000000, -0.0001640200000000 ] - [ -0.0004065600000000, 0.0001102100000000, 0.0000028100000000 ] - [ 0.0006957600000000, 0.0001208200000000, -0.0004030300000000 ] - [ -0.0017557800000000, 0.0009003900000000, 0.0016186900000000 ] - [ 0.0004320800000000, -0.0000701900000000, 0.0000817200000000 ] - [ 0.0092247000000000, 0.0106984500000000, 0.0013844300000000 ] - [ 0.0010544100000000, 0.0006901100000000, 0.0000856800000000 ] - [ -0.0008008300000000, 0.0020728400000000, -0.0017884000000000 ] - [ 0.0010286200000000, 0.0012264800000000, 0.0013376200000000 ] - [ -0.0099579500000000, -0.0162991300000000, -0.0003202200000000 ] - [ 0.0011288400000000, -0.0005658700000000, 0.0003833300000000 ] - [ -0.0002993500000000, -0.0020134200000000, -0.0084072200000000 ] - [ 0.0009270700000000, -0.0001076700000000, 0.0008163200000000 ] - [ -0.0550645200000000, -0.1018580400000000, 0.0716471400000000 ] - [ 0.0004634500000000, -0.0007485600000000, -0.0000179100000000 ] - [ 0.0022401200000000, -0.0031084900000000, 0.0020029900000000 ] - [ -0.0004660200000000, -0.0042088300000000, -0.0027962000000000 ] - [ 0.0004343600000000, 0.0000790600000000, -0.0000967300000000 ] - [ 0.0022996700000000, -0.0038306700000000, 0.0054607000000000 ] - [ -0.0009092000000000, -0.0010756300000000, -0.0082392200000000 ] - [ 0.0005054000000000, 0.0001859800000000, 0.0002487300000000 ] - [ 0.0001486800000000, 0.0008120900000000, -0.0016183000000000 ] - [ 0.0011773400000000, 0.0048320700000000, 0.0032234100000000 ] - [ -0.0054852300000000, 0.0098237100000000, -0.0037147300000000 ] - [ 0.0013385900000000, -0.0007170300000000, 0.0006943100000000 ] - [ -0.0002257000000000, 0.0041991900000000, -0.0020312800000000 ] - [ 0.0011624300000000, 0.0013096800000000, 0.0005990600000000 ] - [ 0.0008002000000000, 0.0016728700000000, 0.0017329300000000 ] - [ -0.0010684600000000, 0.0028852300000000, -0.0011738500000000 ] - [ -0.0016594700000000, 0.0000015800000000, -0.0035963200000000 ] - [ -0.0005610600000000, -0.0001696600000000, 0.0001615000000000 ] - [ 0.0006080300000000, -0.0002553600000000, 0.0004624900000000 ] - [ 0.0006229600000000, -0.0002360500000000, -0.0000837400000000 ] - [ 0.0008438300000000, 0.0000558900000000, -0.0002788700000000 ] - [ 0.0007922900000000, -0.0001502500000000, 0.0002651600000000 ] - [ -0.0044706700000000, -0.0111263600000000, -0.0077556300000000 ] - [ -0.0005836300000000, 0.0001292300000000, 0.0001806800000000 ] - [ -0.0006331100000000, -0.0001153000000000, 0.0000600000000000 ] - [ -0.0006422400000000, -0.0000292000000000, 0.0007611600000000 ] - [ 0.0003350400000000, -0.0000896100000000, -0.0013440400000000 ] - [ 0.0007695800000000, -0.0001546700000000, 0.0001389400000000 ] - [ 0.0005792500000000, 0.0009664900000000, 0.0004317100000000 ] - [ 0.0007690900000000, 0.0001891500000000, 0.0001255200000000 ] - [ -0.0005300100000000, 0.0002337200000000, 0.0003420100000000 ] - [ -0.0007438900000000, 0.0003773400000000, -0.0007766100000000 ] - [ -0.0225794300000000, -0.0288969500000000, 0.0053237600000000 ] - [ -0.0005961200000000, -0.0008873000000000, -0.0000210900000000 ] - [ -0.0024633800000000, 0.0009703900000000, -0.0010063100000000 ] - [ 0.0002205500000000, 0.0001450900000000, 0.0001222100000000 ] - [ 0.0004567800000000, 0.0007214100000000, 0.0001943700000000 ] - [ -0.0011344800000000, -0.0000571200000000, -0.0017221100000000 ] - [ 0.0009742600000000, -0.0000595400000000, 0.0014161600000000 ] - [ -0.0007776600000000, 0.0010321300000000, -0.0002152800000000 ] - [ 0.0994411600000000, 0.1555345900000000, -0.0921767800000000 ] - [ 0.0001284200000000, 0.0005472700000000, -0.0010221200000000 ] - [ -0.0012462000000000, 0.0015004000000000, 0.0010312200000000 ] - [ -0.0032817600000000, 0.0057342600000000, 0.0016693700000000 ] - [ -0.0005979200000000, -0.0004396500000000, 0.0007045800000000 ] - [ 0.0008032300000000, 0.0020229200000000, 0.0004231100000000 ] - [ -0.0004076600000000, 0.0018161100000000, 0.0025061900000000 ] - [ 0.0000949700000000, -0.0003184600000000, -0.0010977700000000 ] - [ 0.0005902500000000, -0.0008582100000000, 0.0016467900000000 ] - [ -0.0005036000000000, -0.0008893800000000, -0.0009649200000000 ] - [ 0.0009445300000000, -0.0016772500000000, 0.0010754600000000 ] - [ -0.0008167600000000, -0.0004634100000000, -0.0014266800000000 ] - [ -0.0009355900000000, -0.0014634500000000, 0.0017310500000000 ] - [ -0.0005568900000000, 0.0000115300000000, -0.0011723000000000 ] - [ -0.0004197700000000, -0.0009497700000000, -0.0017826100000000 ] - [ 0.0004117100000000, -0.0001145600000000, 0.0013062100000000 ] - [ -0.0013018400000000, 0.0075198500000000, 0.0031228200000000 ] - [ -0.0008337400000000, 0.0004910200000000, -0.0009754000000000 ] - [ 0.0003565100000000, 0.0012079600000000, 0.0001953900000000 ] - [ 0.0005228400000000, 0.0009344700000000, 0.0013572300000000 ] - [ 0.0001889900000000, -0.0000132700000000, 0.0013599600000000 ] - [ -0.0002343100000000, 0.0008553600000000, 0.0003566200000000 ] - [ 0.0006671400000000, 0.0054737000000000, 0.0080580200000000 ] - [ -0.0007167900000000, -0.0002510600000000, -0.0010865900000000 ] - [ -0.0006137500000000, -0.0013051200000000, 0.0000924100000000 ] - [ -0.0076082900000000, -0.0096514600000000, -0.0028903800000000 ] - [ 0.0052021700000000, -0.0163843600000000, 0.0031642900000000 ] - [ -0.0003957800000000, -0.0002036300000000, -0.0003217800000000 ] - [ 0.0000993400000000, -0.0002555400000000, 0.0005857500000000 ] - [ -0.0003426900000000, 0.0001453100000000, -0.0003678100000000 ] - [ -0.0008004000000000, 0.0009249700000000, -0.0004033900000000 ] - [ 0.0012026100000000, -0.0010443100000000, 0.0012415600000000 ] - [ -0.0013099600000000, -0.0017867200000000, -0.0003687400000000 ] - [ -0.0008134000000000, -0.0018036500000000, -0.0003940600000000 ] - [ 0.0028637200000000, -0.0055563300000000, -0.0004502200000000 ] - [ -0.0009359400000000, 0.0006667200000000, 0.0008706200000000 ] - [ -0.0007285500000000, -0.0021323200000000, 0.0022156900000000 ] - [ -0.0010225500000000, -0.0011177200000000, 0.0007504600000000 ] - [ 0.0008250100000000, -0.0015123200000000, -0.0012806900000000 ] - [ 0.0008359600000000, -0.0015165900000000, -0.0014086300000000 ] - [ 0.0012992200000000, -0.0015236500000000, 0.0184780400000000 ] - [ -0.0000680700000000, -0.0001027800000000, 0.0004357600000000 ] - [ -0.0008607900000000, 0.0000119600000000, -0.0017384400000000 ] - [ 0.0009293700000000, 0.0011898500000000, 0.0015795700000000 ] - [ -0.0005905200000000, 0.0003830500000000, -0.0008831300000000 ] - [ -0.0035967600000000, 0.0015143900000000, -0.0110325400000000 ] - [ -0.0014939200000000, -0.0000491900000000, 0.0088425600000000 ] - [ -0.0000071500000000, 0.0003087300000000, 0.0004045400000000 ] - [ -0.0006925000000000, 0.0001275200000000, -0.0007373300000000 ] - [ -0.0001290200000000, -0.0010693300000000, -0.0021306800000000 ] - [ 0.0004945600000000, -0.0022735700000000, 0.0030398600000000 ] - [ 0.0001276200000000, 0.0002264300000000, 0.0008340000000000 ] - [ 0.0009351800000000, -0.0016469200000000, 0.0007716100000000 ] - [ 0.0002398900000000, -0.0004295600000000, 0.0008154000000000 ] - [ -0.0009778200000000, -0.0007271000000000, -0.0013037100000000 ] - [ -0.0005592000000000, -0.0010338200000000, -0.0001923500000000 ]- atom: 57 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ -0.0004093400000000, -0.0032745300000000, -0.0002524900000000 ] - [ 0.0000351200000000, 0.0000026000000000, -0.0000224800000000 ] - [ 0.0004232700000000, 0.0000515600000000, -0.0002995700000000 ] - [ -0.0014987000000000, 0.0004495600000000, 0.0005448100000000 ] - [ -0.0004015900000000, 0.0001211500000000, 0.0002528000000000 ] - [ 0.0008964800000000, 0.0002551400000000, -0.0005079900000000 ] - [ 0.0002693500000000, -0.0020587700000000, -0.0009760500000000 ] - [ 0.0000912500000000, -0.0000095300000000, 0.0000531800000000 ] - [ 0.0039588400000000, 0.0046031400000000, 0.0015165200000000 ] - [ 0.0008399300000000, -0.0002938400000000, -0.0000640400000000 ] - [ -0.0016095400000000, 0.0030496300000000, -0.0014070300000000 ] - [ -0.0006431000000000, -0.0000695000000000, 0.0003623900000000 ] - [ -0.0029321900000000, 0.0000112300000000, 0.0112689900000000 ] - [ 0.0005389900000000, -0.0004508500000000, -0.0000124500000000 ] - [ 0.0027772300000000, -0.0012882500000000, -0.0129918500000000 ] - [ -0.0002243200000000, 0.0000554500000000, 0.0001932600000000 ] - [ -0.0830262500000000, -0.0903092900000000, 0.1342964100000000 ] - [ -0.0000551400000000, -0.0006918800000000, -0.0002328700000000 ] - [ 0.0009699900000000, -0.0019748500000000, 0.0023856200000000 ] - [ 0.0036728700000000, -0.0032288500000000, -0.0012105500000000 ] - [ -0.0002013500000000, 0.0000103800000000, -0.0015962300000000 ] - [ -0.0021969500000000, 0.0005771000000000, -0.0020436900000000 ] - [ 0.0156406200000000, 0.0081122100000000, -0.0141902700000000 ] - [ -0.0004004400000000, 0.0007324000000000, -0.0002441200000000 ] - [ -0.0000636500000000, -0.0002673700000000, -0.0010040900000000 ] - [ 0.0000790700000000, 0.0019862300000000, 0.0023404900000000 ] - [ -0.0015867900000000, 0.0030913100000000, 0.0006498100000000 ] - [ 0.0005931500000000, -0.0007334400000000, 0.0001961200000000 ] - [ 0.0013858400000000, 0.0031683100000000, -0.0016222900000000 ] - [ 0.0004080000000000, 0.0008171300000000, 0.0004503800000000 ] - [ -0.0003458000000000, 0.0009578200000000, 0.0004323100000000 ] - [ -0.0007524900000000, 0.0024093100000000, -0.0016362200000000 ] - [ -0.0056216300000000, -0.0018326600000000, -0.0110858000000000 ] - [ -0.0007069900000000, -0.0001539100000000, 0.0000875800000000 ] - [ 0.0000067100000000, -0.0001990100000000, 0.0003162400000000 ] - [ 0.0005874300000000, -0.0000810400000000, -0.0012760500000000 ] - [ 0.0014448200000000, 0.0000770700000000, -0.0003271500000000 ] - [ 0.0005130000000000, 0.0001959300000000, 0.0021081700000000 ] - [ -0.0071502900000000, 0.0031149700000000, -0.0242077800000000 ] - [ -0.0006158300000000, 0.0001527100000000, -0.0000344400000000 ] - [ -0.0006776900000000, -0.0001314900000000, -0.0001712200000000 ] - [ -0.0006936300000000, -0.0001198900000000, 0.0004095700000000 ] - [ 0.0006382000000000, -0.0000776200000000, -0.0005640500000000 ] - [ 0.0006751300000000, -0.0001538200000000, 0.0000180900000000 ] - [ 0.0006762100000000, 0.0004930100000000, 0.0004174900000000 ] - [ 0.0006990600000000, 0.0001631600000000, 0.0000347900000000 ] - [ -0.0006359500000000, 0.0001759100000000, 0.0002642300000000 ] - [ -0.0006680800000000, 0.0002167300000000, -0.0004809600000000 ] - [ -0.0044603500000000, -0.0114052900000000, -0.0070201100000000 ] - [ -0.0003887600000000, -0.0006753300000000, 0.0000616300000000 ] - [ -0.0010190500000000, -0.0000855700000000, -0.0009692300000000 ] - [ -0.0004116700000000, 0.0004006700000000, -0.0003494800000000 ] - [ 0.0008424500000000, 0.0006105400000000, 0.0006261300000000 ] - [ 0.0011291000000000, 0.0015120800000000, 0.0010393900000000 ] - [ -0.0003413000000000, -0.0034213300000000, 0.0036953700000000 ] - [ -0.0000964900000000, 0.0005923800000000, 0.0000687500000000 ] - [ 0.1023249500000000, 0.1195789900000000, -0.1870093800000000 ] - [ 0.0003388700000000, 0.0005915600000000, -0.0008833400000000 ] - [ -0.0009854100000000, 0.0009865500000000, 0.0007091100000000 ] - [ -0.0052888600000000, 0.0022872600000000, -0.0010668500000000 ] - [ -0.0001390300000000, -0.0004608200000000, 0.0011870000000000 ] - [ 0.0001375900000000, 0.0002852400000000, 0.0026112300000000 ] - [ -0.0036542900000000, 0.0028941600000000, 0.0084984100000000 ] - [ 0.0005658200000000, -0.0006491200000000, -0.0010254200000000 ] - [ 0.0002021100000000, -0.0004150300000000, 0.0017841800000000 ] - [ 0.0000766900000000, -0.0004129300000000, -0.0003256100000000 ] - [ 0.0001277600000000, -0.0011658400000000, -0.0008954200000000 ] - [ -0.0004652600000000, -0.0002529900000000, -0.0007471700000000 ] - [ -0.0007206300000000, -0.0007404500000000, 0.0001076100000000 ] - [ -0.0002849700000000, 0.0001248800000000, -0.0010711400000000 ] - [ 0.0004982200000000, -0.0000249900000000, -0.0005318400000000 ] - [ 0.0004897000000000, 0.0000331900000000, 0.0016041800000000 ] - [ -0.0103742400000000, -0.0017563000000000, 0.0179097500000000 ] - [ -0.0005562300000000, 0.0003802800000000, -0.0009589200000000 ] - [ 0.0012788900000000, 0.0008318600000000, -0.0002574200000000 ] - [ -0.0001713000000000, 0.0003394900000000, 0.0019607300000000 ] - [ -0.0003688800000000, 0.0000893800000000, 0.0021599500000000 ] - [ 0.0013716400000000, -0.0005631100000000, -0.0002072600000000 ] - [ -0.0011296400000000, -0.0079084600000000, 0.0500609100000000 ] - [ -0.0004833300000000, -0.0003406700000000, -0.0008221500000000 ] - [ -0.0003834600000000, -0.0007410100000000, 0.0001245400000000 ] - [ -0.0041833700000000, -0.0052698500000000, -0.0016066200000000 ] - [ 0.0026393900000000, -0.0047032300000000, -0.0012186900000000 ] - [ 0.0000045600000000, -0.0004774900000000, -0.0001151600000000 ] - [ -0.0012585800000000, -0.0005809800000000, 0.0015105400000000 ] - [ 0.0001786500000000, 0.0005595700000000, -0.0001548600000000 ] - [ -0.0001641400000000, 0.0006759600000000, -0.0000100900000000 ] - [ 0.0008738100000000, -0.0009845900000000, 0.0017095300000000 ] - [ -0.0002272000000000, -0.0003257500000000, -0.0008073900000000 ] - [ -0.0001236100000000, -0.0005232100000000, -0.0007710700000000 ] - [ 0.0007473400000000, -0.0018217800000000, -0.0001097900000000 ] - [ -0.0007108100000000, 0.0007267500000000, 0.0010126100000000 ] - [ -0.0011011200000000, -0.0019134900000000, 0.0019380500000000 ] - [ -0.0004741400000000, -0.0006495000000000, 0.0008358400000000 ] - [ 0.0008556400000000, -0.0012022200000000, -0.0009926000000000 ] - [ 0.0007387400000000, -0.0010770300000000, -0.0010338200000000 ] - [ 0.0023243800000000, -0.0095255200000000, 0.0203248000000000 ] - [ 0.0002258900000000, -0.0001581000000000, 0.0008090100000000 ] - [ -0.0003642400000000, -0.0000036000000000, -0.0013460300000000 ] - [ -0.0023338900000000, 0.0008987800000000, 0.0029181100000000 ] - [ -0.0004115100000000, 0.0003624300000000, -0.0004981200000000 ] - [ 0.0048258800000000, 0.0034585100000000, 0.0016911100000000 ] - [ -0.0046729200000000, -0.0036009100000000, 0.0048820400000000 ] - [ 0.0003243400000000, 0.0002360300000000, 0.0007566300000000 ] - [ -0.0005675700000000, 0.0002751200000000, -0.0006636900000000 ] - [ -0.0000977400000000, -0.0003606000000000, -0.0017134500000000 ] - [ 0.0006635500000000, -0.0000018700000000, 0.0010837200000000 ] - [ 0.0003961800000000, 0.0003150000000000, 0.0008852300000000 ] - [ 0.0003036400000000, -0.0008224200000000, 0.0009742700000000 ] - [ 0.0004528300000000, -0.0003802000000000, 0.0008279400000000 ] - [ -0.0004904300000000, -0.0004316700000000, -0.0011167100000000 ] - [ -0.0007369600000000, -0.0008641800000000, -0.0002069900000000 ]- atom: 57 displacement: [ 0.0034831139475240, 0.0000000000000000, -0.0093737888406217 ] forces: - [ 0.0004049000000000, 0.0032845700000000, 0.0002812300000000 ] - [ -0.0000356500000000, -0.0000019600000000, 0.0000219400000000 ] - [ -0.0004270800000000, -0.0000549600000000, 0.0002975900000000 ] - [ 0.0015058500000000, -0.0004487000000000, -0.0005533100000000 ] - [ 0.0004034700000000, -0.0001205600000000, -0.0002516600000000 ] - [ -0.0008983600000000, -0.0002562100000000, 0.0005119100000000 ] - [ -0.0002565700000000, 0.0020719500000000, 0.0009628200000000 ] - [ -0.0000938100000000, 0.0000101900000000, -0.0000536300000000 ] - [ -0.0039304700000000, -0.0051793500000000, -0.0015151700000000 ] - [ -0.0008522300000000, -0.0002923200000000, 0.0000652700000000 ] - [ 0.0015971800000000, -0.0024479900000000, 0.0014154300000000 ] - [ 0.0006437700000000, 0.0006517900000000, -0.0003707800000000 ] - [ 0.0029456800000000, -0.0006271800000000, -0.0112858600000000 ] - [ -0.0005419700000000, -0.0001295200000000, 0.0000086400000000 ] - [ -0.0027693700000000, 0.0018618900000000, 0.0130713600000000 ] - [ 0.0002164100000000, 0.0005274600000000, -0.0001924900000000 ] - [ 0.0865143500000000, 0.0949087300000000, -0.1403135100000000 ] - [ -0.0006751200000000, -0.0007802600000000, -0.0003412700000000 ] - [ -0.0002529800000000, 0.0005062500000000, -0.0018239600000000 ] - [ -0.0029701500000000, 0.0017951200000000, 0.0018364400000000 ] - [ 0.0008954800000000, 0.0014653500000000, 0.0021706900000000 ] - [ 0.0029065500000000, 0.0009066700000000, 0.0025843200000000 ] - [ -0.0162669300000000, -0.0065805900000000, 0.0136796400000000 ] - [ -0.0003250100000000, 0.0007356300000000, -0.0003311500000000 ] - [ -0.0006495100000000, -0.0011940600000000, 0.0004241200000000 ] - [ -0.0007989400000000, -0.0034769400000000, -0.0029305300000000 ] - [ 0.0023239100000000, -0.0045896600000000, -0.0000407600000000 ] - [ 0.0001265000000000, -0.0007354800000000, 0.0003751500000000 ] - [ -0.0006814600000000, -0.0017205700000000, 0.0021864000000000 ] - [ 0.0003231800000000, 0.0006419500000000, 0.0001154700000000 ] - [ -0.0003727000000000, 0.0005049400000000, -0.0009964300000000 ] - [ 0.0000448700000000, -0.0009579500000000, 0.0010715300000000 ] - [ 0.0043319300000000, 0.0015113900000000, 0.0111280600000000 ] - [ -0.0006338800000000, -0.0001560500000000, -0.0000826500000000 ] - [ 0.0013318500000000, -0.0001109100000000, -0.0003145200000000 ] - [ 0.0007556000000000, -0.0002292100000000, 0.0012781500000000 ] - [ -0.0001114700000000, 0.0002321500000000, 0.0003163000000000 ] - [ 0.0008230500000000, 0.0001137500000000, -0.0021251500000000 ] - [ 0.0058829900000000, -0.0028608700000000, 0.0242349600000000 ] - [ -0.0007260800000000, 0.0001569500000000, 0.0000394700000000 ] - [ -0.0006633400000000, -0.0001783900000000, 0.0001815700000000 ] - [ -0.0006472400000000, -0.0001903400000000, -0.0004109800000000 ] - [ 0.0007034500000000, -0.0002314500000000, 0.0005675200000000 ] - [ 0.0006638600000000, -0.0001567100000000, -0.0000283700000000 ] - [ 0.0006632000000000, -0.0001837700000000, -0.0004331100000000 ] - [ 0.0006416000000000, 0.0001459400000000, -0.0000399200000000 ] - [ -0.0007042700000000, 0.0001338100000000, -0.0002551900000000 ] - [ -0.0006725700000000, 0.0000929900000000, 0.0004924600000000 ] - [ 0.0040973200000000, 0.0103376800000000, 0.0073549400000000 ] - [ 0.0000648000000000, -0.0004527600000000, 0.0001485100000000 ] - [ 0.0013446700000000, -0.0010451800000000, 0.0007643300000000 ] - [ 0.0007464500000000, -0.0015474600000000, 0.0001381000000000 ] - [ -0.0005092800000000, 0.0005229200000000, -0.0008307900000000 ] - [ -0.0007993100000000, -0.0003758600000000, -0.0012404600000000 ] - [ 0.0000097300000000, 0.0045181200000000, -0.0034833000000000 ] - [ -0.0002316700000000, 0.0005453100000000, 0.0001375100000000 ] - [ -0.1060812900000000, -0.1246444100000000, 0.1900541400000000 ] - [ 0.0006978600000000, 0.0007175700000000, -0.0009833200000000 ] - [ -0.0000477300000000, 0.0003239400000000, 0.0011658400000000 ] - [ 0.0043090400000000, -0.0009967500000000, 0.0029051000000000 ] - [ -0.0008935700000000, -0.0008501200000000, 0.0006852900000000 ] - [ -0.0011899800000000, -0.0016101800000000, -0.0007449700000000 ] - [ 0.0046616700000000, -0.0042095800000000, -0.0103925100000000 ] - [ 0.0004767000000000, -0.0006649800000000, -0.0008465400000000 ] - [ 0.0004765100000000, -0.0000155900000000, -0.0000800200000000 ] - [ 0.0006036800000000, -0.0000087900000000, 0.0020365500000000 ] - [ -0.0008124400000000, 0.0007383100000000, -0.0008229700000000 ] - [ -0.0002061700000000, -0.0001701100000000, -0.0009466000000000 ] - [ 0.0000417500000000, 0.0011685100000000, -0.0017929600000000 ] - [ -0.0003949400000000, 0.0003042000000000, -0.0006329700000000 ] - [ 0.0001781800000000, 0.0004514000000000, 0.0022269300000000 ] - [ 0.0001866300000000, 0.0003952300000000, 0.0000895300000000 ] - [ 0.0098552600000000, 0.0025093500000000, -0.0199890100000000 ] - [ -0.0003658800000000, 0.0003069500000000, -0.0008023900000000 ] - [ -0.0003586200000000, -0.0001429600000000, 0.0020136200000000 ] - [ 0.0011068000000000, 0.0003473700000000, -0.0002116300000000 ] - [ 0.0013134000000000, -0.0007823400000000, -0.0003986900000000 ] - [ -0.0004424400000000, -0.0001268600000000, 0.0019804900000000 ] - [ 0.0003603400000000, 0.0071548500000000, -0.0509031700000000 ] - [ -0.0004510800000000, -0.0003521400000000, -0.0009374400000000 ] - [ 0.0000559300000000, -0.0004026300000000, 0.0000804400000000 ] - [ 0.0038839400000000, 0.0041778100000000, 0.0018443200000000 ] - [ -0.0023325600000000, 0.0036336100000000, 0.0009820200000000 ] - [ 0.0003244500000000, -0.0006558900000000, -0.0000940700000000 ] - [ 0.0015959100000000, 0.0017349700000000, -0.0017173300000000 ] - [ 0.0001554800000000, 0.0005870900000000, -0.0000455900000000 ] - [ -0.0001650600000000, 0.0004667000000000, 0.0002132800000000 ] - [ -0.0012197600000000, 0.0021402300000000, -0.0015134100000000 ] - [ 0.0012623300000000, 0.0016335200000000, -0.0010622700000000 ] - [ 0.0011666400000000, 0.0018423000000000, -0.0011001800000000 ] - [ -0.0017962700000000, 0.0031409900000000, 0.0019852500000000 ] - [ -0.0003257400000000, 0.0005818600000000, 0.0008583100000000 ] - [ 0.0000651900000000, 0.0006076100000000, -0.0000773700000000 ] - [ -0.0005678900000000, -0.0006655300000000, 0.0010414300000000 ] - [ 0.0001866600000000, -0.0001131500000000, -0.0008847600000000 ] - [ 0.0002990500000000, -0.0002293400000000, -0.0008374700000000 ] - [ -0.0017387700000000, 0.0093727500000000, -0.0189529300000000 ] - [ 0.0004462700000000, -0.0002645100000000, 0.0008873800000000 ] - [ -0.0003126500000000, -0.0004212200000000, -0.0003529200000000 ] - [ 0.0016495500000000, -0.0013260200000000, -0.0046459300000000 ] - [ -0.0002585200000000, 0.0000602000000000, -0.0011961800000000 ] - [ -0.0055362700000000, -0.0030642600000000, -0.0033666400000000 ] - [ 0.0052944100000000, 0.0039719200000000, -0.0032069200000000 ] - [ 0.0003574200000000, 0.0001906100000000, 0.0009472700000000 ] - [ -0.0003748300000000, 0.0004194000000000, -0.0011036500000000 ] - [ -0.0008315800000000, 0.0010542500000000, -0.0000380400000000 ] - [ 0.0002708200000000, 0.0007011300000000, 0.0006673800000000 ] - [ 0.0005381300000000, 0.0003741800000000, 0.0008820100000000 ] - [ 0.0006268400000000, 0.0001340300000000, 0.0007989500000000 ] - [ 0.0004855000000000, -0.0003128500000000, 0.0009284700000000 ] - [ -0.0004453300000000, -0.0002604300000000, -0.0006469400000000 ] - [ -0.0001981300000000, 0.0001775300000000, -0.0015630600000000 ]- atom: 65 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ 0.0003725500000000, -0.0002381500000000, -0.0001386400000000 ] - [ -0.0003412900000000, 0.0000861600000000, -0.0002250400000000 ] - [ 0.0013910800000000, 0.0012313300000000, 0.0003515100000000 ] - [ -0.0005592400000000, 0.0000723700000000, -0.0000714800000000 ] - [ 0.0013456500000000, -0.0000393400000000, 0.0000890900000000 ] - [ -0.0006641600000000, -0.0000827600000000, -0.0002247800000000 ] - [ 0.0010454700000000, 0.0000743500000000, 0.0001267700000000 ] - [ -0.0007427600000000, -0.0001577800000000, 0.0000338700000000 ] - [ 0.0036380000000000, -0.0017338300000000, 0.0048812800000000 ] - [ -0.0021915600000000, 0.0000583500000000, -0.0011811600000000 ] - [ 0.0137119500000000, 0.0006936100000000, -0.0094530000000000 ] - [ -0.0020755800000000, 0.0001122300000000, -0.0013320000000000 ] - [ -0.0018036600000000, 0.0003285100000000, -0.0004665600000000 ] - [ -0.0043738500000000, -0.0058219300000000, -0.0005958400000000 ] - [ -0.0018057800000000, 0.0000826400000000, -0.0008006500000000 ] - [ -0.0003103300000000, 0.0003535500000000, 0.0003558300000000 ] - [ -0.0008418900000000, -0.0000059100000000, 0.0004122000000000 ] - [ -0.0015322800000000, -0.0011265700000000, -0.0003205600000000 ] - [ 0.0020945600000000, -0.0017290100000000, 0.0004202500000000 ] - [ -0.0010659300000000, -0.0001678900000000, -0.0003780400000000 ] - [ 0.0016309400000000, -0.0023102100000000, 0.0009448700000000 ] - [ -0.0015262700000000, 0.0006039200000000, -0.0009357800000000 ] - [ -0.0006542100000000, 0.0032613400000000, -0.0017992600000000 ] - [ -0.0017114300000000, 0.0006469200000000, -0.0015741100000000 ] - [ 0.1240109600000000, -0.0423482900000000, 0.1058441600000000 ] - [ -0.0022512800000000, -0.0011866200000000, -0.0009253600000000 ] - [ 0.0006466800000000, -0.0002940200000000, 0.0028415600000000 ] - [ -0.0021889600000000, -0.0002572400000000, -0.0015813700000000 ] - [ -0.0016847000000000, -0.0067506300000000, -0.0021271200000000 ] - [ -0.0014898700000000, 0.0013464300000000, 0.0003754100000000 ] - [ 0.0005258100000000, 0.0026583800000000, 0.0025910600000000 ] - [ -0.0021920000000000, 0.0010358300000000, -0.0012257700000000 ] - [ -0.0005319700000000, 0.0001791700000000, 0.0000309000000000 ] - [ -0.0008122000000000, -0.0001798000000000, -0.0001193900000000 ] - [ 0.0008533200000000, -0.0002713000000000, 0.0004634700000000 ] - [ 0.0004840700000000, -0.0001341000000000, -0.0003649800000000 ] - [ 0.0010615500000000, 0.0002070100000000, 0.0002410400000000 ] - [ 0.0004784100000000, 0.0001698900000000, -0.0001672000000000 ] - [ -0.0006155500000000, 0.0001175100000000, -0.0000243500000000 ] - [ -0.0008366300000000, 0.0001387200000000, -0.0002336600000000 ] - [ -0.0022895000000000, 0.0022323500000000, 0.0077734800000000 ] - [ -0.0009586100000000, -0.0002101400000000, -0.0002693700000000 ] - [ 0.0004516200000000, 0.0002023000000000, -0.0017807300000000 ] - [ 0.0005963900000000, -0.0000697800000000, -0.0005976300000000 ] - [ -0.0001059200000000, -0.0004669100000000, 0.0009341500000000 ] - [ -0.0000992800000000, 0.0001097900000000, -0.0002153100000000 ] - [ -0.0004299100000000, 0.0004358800000000, 0.0005122900000000 ] - [ -0.0008391300000000, 0.0001844500000000, -0.0003213700000000 ] - [ -0.0006930000000000, -0.0008844700000000, -0.0005241200000000 ] - [ 0.0007103200000000, -0.0000964500000000, 0.0003978400000000 ] - [ -0.0014494100000000, 0.0005208200000000, -0.0006284700000000 ] - [ 0.0011148400000000, -0.0013078500000000, 0.0002979800000000 ] - [ -0.0005558300000000, 0.0027873900000000, -0.0042784700000000 ] - [ 0.0012814800000000, 0.0013234300000000, 0.0004271200000000 ] - [ -0.0002489100000000, -0.0018296100000000, 0.0037025000000000 ] - [ 0.0007427400000000, 0.0000459400000000, 0.0005932200000000 ] - [ 0.0006977100000000, 0.0004029400000000, -0.0010137400000000 ] - [ 0.0014109500000000, 0.0015176100000000, -0.0009098600000000 ] - [ -0.0015574800000000, 0.0019666600000000, 0.0010689000000000 ] - [ 0.0001864000000000, 0.0001827900000000, 0.0010782000000000 ] - [ -0.0005952600000000, -0.0000964200000000, 0.0005272500000000 ] - [ 0.0001631000000000, -0.0004404000000000, 0.0012562100000000 ] - [ 0.0008985300000000, -0.0014519100000000, -0.0006593800000000 ] - [ 0.0008060700000000, -0.0005829800000000, -0.0006729200000000 ] - [ -0.1410897000000000, 0.0449304200000000, -0.1187394400000000 ] - [ 0.0012121500000000, -0.0002988200000000, 0.0016516900000000 ] - [ -0.0009654400000000, -0.0003055800000000, -0.0015283300000000 ] - [ 0.0005853600000000, -0.0001210600000000, 0.0003456500000000 ] - [ -0.0009546100000000, 0.0049137100000000, -0.0025898300000000 ] - [ 0.0005345700000000, -0.0000404800000000, -0.0001638200000000 ] - [ -0.0010078300000000, -0.0004365500000000, -0.0017124100000000 ] - [ 0.0011649100000000, 0.0002833100000000, 0.0017575700000000 ] - [ -0.0004250500000000, -0.0006299200000000, -0.0013199500000000 ] - [ -0.0000214500000000, 0.0003468800000000, -0.0008964700000000 ] - [ -0.0001148600000000, 0.0004617300000000, 0.0006326200000000 ] - [ 0.0009916300000000, 0.0003560900000000, 0.0011563400000000 ] - [ -0.0006733600000000, -0.0001109700000000, 0.0009398100000000 ] - [ 0.0011629800000000, -0.0005177000000000, 0.0010978700000000 ] - [ -0.0010917400000000, -0.0009797800000000, -0.0004538700000000 ] - [ 0.0000897300000000, -0.0001752800000000, -0.0006644400000000 ] - [ 0.0031058000000000, 0.0061486500000000, 0.0118670100000000 ] - [ 0.0008418900000000, 0.0001101900000000, 0.0004858400000000 ] - [ 0.0011743300000000, -0.0009398600000000, -0.0009595900000000 ] - [ 0.0016284400000000, -0.0009228400000000, 0.0005895600000000 ] - [ 0.0009831900000000, 0.0020757700000000, 0.0004812800000000 ] - [ 0.0005483400000000, 0.0005495800000000, -0.0001135200000000 ] - [ -0.0002107400000000, 0.0000471700000000, -0.0005313800000000 ] - [ 0.0008019700000000, -0.0000254100000000, 0.0005845200000000 ] - [ -0.0084041400000000, -0.0005066200000000, -0.0018515900000000 ] - [ 0.0014383700000000, 0.0010755900000000, -0.0007279300000000 ] - [ -0.0004579300000000, 0.0019462300000000, -0.0010953400000000 ] - [ 0.0007442400000000, 0.0001309100000000, 0.0013815700000000 ] - [ 0.0000358100000000, 0.0027202000000000, 0.0066927800000000 ] - [ 0.0003147500000000, -0.0004162200000000, 0.0011838800000000 ] - [ -0.0000992700000000, -0.0024019300000000, -0.0064585800000000 ] - [ 0.0014154800000000, -0.0010100400000000, -0.0006303400000000 ] - [ 0.0007164300000000, -0.0003054100000000, 0.0008771700000000 ] - [ 0.0007186600000000, -0.0003229100000000, 0.0008803600000000 ] - [ -0.0007258100000000, -0.0001732500000000, -0.0012129000000000 ] - [ 0.0002217800000000, -0.0002261300000000, -0.0001020500000000 ] - [ -0.0003020800000000, 0.0013753000000000, -0.0019607600000000 ] - [ 0.0010998100000000, -0.0002669800000000, -0.0001705900000000 ] - [ 0.0010001500000000, -0.0001611200000000, 0.0017925100000000 ] - [ 0.0009894800000000, 0.0008967400000000, 0.0025440500000000 ] - [ 0.0106754500000000, -0.0108990300000000, 0.0045951400000000 ] - [ 0.0002508600000000, 0.0003053000000000, -0.0008129400000000 ] - [ 0.0004808900000000, 0.0001227900000000, 0.0017241300000000 ] - [ 0.0010713600000000, 0.0002362100000000, 0.0016668700000000 ] - [ 0.0014930000000000, 0.0017686300000000, 0.0011761700000000 ] - [ 0.0017797000000000, -0.0007210400000000, 0.0005109600000000 ] - [ -0.0005998000000000, -0.0007475700000000, -0.0017164800000000 ] - [ 0.0001468200000000, -0.0002371900000000, -0.0006376900000000 ]- atom: 65 displacement: [ -0.0099993316166090, 0.0000000000000000, -0.0001156166989833 ] forces: - [ -0.0003729500000000, 0.0002365400000000, 0.0001369500000000 ] - [ 0.0003413200000000, -0.0000842900000000, 0.0002246700000000 ] - [ -0.0013831000000000, -0.0012241700000000, -0.0003473700000000 ] - [ 0.0005581700000000, -0.0000719100000000, 0.0000715300000000 ] - [ -0.0013416700000000, 0.0000422600000000, -0.0000910900000000 ] - [ 0.0006631400000000, 0.0000826400000000, 0.0002245000000000 ] - [ -0.0012740100000000, 0.0000427700000000, -0.0001233900000000 ] - [ 0.0007418800000000, 0.0001559900000000, -0.0000327500000000 ] - [ -0.0036642200000000, 0.0011675500000000, -0.0048861200000000 ] - [ 0.0021843100000000, -0.0006053500000000, 0.0011820100000000 ] - [ -0.0138150200000000, -0.0001448200000000, 0.0095255600000000 ] - [ 0.0020767500000000, 0.0004371900000000, 0.0013294100000000 ] - [ 0.0018058900000000, -0.0008791900000000, 0.0004571100000000 ] - [ 0.0043681700000000, 0.0052566500000000, 0.0005987800000000 ] - [ 0.0017970000000000, 0.0004687400000000, 0.0008010000000000 ] - [ 0.0003172800000000, 0.0001989900000000, -0.0003495800000000 ] - [ 0.0001139500000000, -0.0014786900000000, -0.0009914400000000 ] - [ 0.0007994300000000, -0.0003358800000000, -0.0002471200000000 ] - [ -0.0013570800000000, 0.0002526900000000, 0.0001521100000000 ] - [ 0.0017937600000000, -0.0013096600000000, 0.0009503000000000 ] - [ -0.0008748200000000, 0.0038057600000000, -0.0003572900000000 ] - [ 0.0022563600000000, 0.0008704300000000, 0.0015136600000000 ] - [ -0.0000903000000000, -0.0017725300000000, 0.0012201100000000 ] - [ 0.0009825200000000, 0.0008238400000000, 0.0010025300000000 ] - [ -0.1227605100000000, 0.0392638700000000, -0.1019153200000000 ] - [ 0.0015185000000000, -0.0002925500000000, 0.0003515700000000 ] - [ 0.0000617200000000, -0.0011905400000000, -0.0023125700000000 ] - [ 0.0029161500000000, -0.0012187400000000, 0.0021455000000000 ] - [ 0.0023797400000000, 0.0082529900000000, 0.0027325600000000 ] - [ 0.0022179200000000, 0.0001295200000000, 0.0001998000000000 ] - [ -0.0012593700000000, -0.0012038900000000, -0.0031558300000000 ] - [ 0.0014572600000000, 0.0004462300000000, 0.0006503200000000 ] - [ -0.0008049300000000, -0.0004957600000000, 0.0000222400000000 ] - [ -0.0005231100000000, -0.0001349200000000, 0.0001726300000000 ] - [ 0.0004830200000000, -0.0000428100000000, -0.0005145400000000 ] - [ 0.0008518300000000, -0.0001804800000000, 0.0003153600000000 ] - [ 0.0002761200000000, 0.0001092200000000, -0.0002847900000000 ] - [ 0.0008581900000000, 0.0001441700000000, 0.0001175800000000 ] - [ -0.0007210300000000, 0.0001972400000000, 0.0000698900000000 ] - [ -0.0004995800000000, 0.0001762400000000, 0.0002824500000000 ] - [ 0.0009607100000000, -0.0025316800000000, -0.0076459800000000 ] - [ -0.0003769200000000, -0.0001046500000000, 0.0003188300000000 ] - [ 0.0008825100000000, -0.0005176800000000, 0.0017255700000000 ] - [ 0.0007408600000000, -0.0002442900000000, 0.0005508300000000 ] - [ 0.0014479900000000, 0.0007872100000000, -0.0009911400000000 ] - [ 0.0014294800000000, 0.0002042800000000, 0.0001660000000000 ] - [ -0.0008999900000000, -0.0001196200000000, -0.0004357600000000 ] - [ -0.0004975300000000, 0.0001300700000000, 0.0003720400000000 ] - [ 0.0003934800000000, -0.0002191100000000, 0.0007645200000000 ] - [ -0.0010130100000000, -0.0010092900000000, -0.0001562000000000 ] - [ 0.0017504500000000, -0.0016242200000000, 0.0003881100000000 ] - [ -0.0008081400000000, 0.0001973700000000, -0.0005381600000000 ] - [ 0.0008273300000000, -0.0016858100000000, 0.0040256700000000 ] - [ -0.0009783100000000, -0.0002161700000000, -0.0006688200000000 ] - [ -0.0000361200000000, 0.0029284300000000, -0.0034733200000000 ] - [ -0.0010489800000000, 0.0010658400000000, -0.0003532100000000 ] - [ 0.0003626900000000, 0.0009067800000000, -0.0008603500000000 ] - [ -0.0003525500000000, -0.0002110300000000, -0.0009661000000000 ] - [ 0.0004897200000000, -0.0006503400000000, 0.0008163700000000 ] - [ -0.0012468600000000, 0.0011270600000000, 0.0008072900000000 ] - [ -0.0004728600000000, -0.0012225500000000, 0.0013573500000000 ] - [ -0.0012235000000000, -0.0008677100000000, 0.0006250400000000 ] - [ 0.0001700800000000, 0.0001364500000000, -0.0012297600000000 ] - [ 0.0002543400000000, -0.0007273000000000, -0.0012115700000000 ] - [ 0.1398934200000000, -0.0436975000000000, 0.1154397700000000 ] - [ -0.0005236900000000, -0.0001614600000000, 0.0000440000000000 ] - [ 0.0002766400000000, -0.0001445400000000, -0.0000809500000000 ] - [ -0.0012728900000000, -0.0003375200000000, -0.0020366700000000 ] - [ 0.0002957800000000, -0.0044621500000000, 0.0008996800000000 ] - [ -0.0012241900000000, 0.0005004600000000, -0.0015316500000000 ] - [ 0.0016981500000000, 0.0008988800000000, 0.0034018500000000 ] - [ -0.0004799800000000, 0.0001751800000000, -0.0000700500000000 ] - [ -0.0005397700000000, 0.0013273500000000, -0.0005324100000000 ] - [ -0.0009419100000000, 0.0003427500000000, -0.0009596500000000 ] - [ 0.0010796700000000, 0.0002294100000000, 0.0012205300000000 ] - [ -0.0000261300000000, 0.0003352400000000, 0.0006939900000000 ] - [ 0.0016352100000000, -0.0005871200000000, 0.0009049600000000 ] - [ -0.0002023700000000, -0.0001701700000000, 0.0007512500000000 ] - [ 0.0001264100000000, 0.0002868000000000, -0.0013932100000000 ] - [ -0.0010554300000000, -0.0005159000000000, -0.0011863800000000 ] - [ -0.0033823700000000, -0.0071708700000000, -0.0114388400000000 ] - [ -0.0011470000000000, -0.0012210600000000, -0.0002463600000000 ] - [ -0.0008707300000000, -0.0001624200000000, 0.0007213600000000 ] - [ -0.0013255300000000, -0.0001842700000000, -0.0008254600000000 ] - [ -0.0006702900000000, -0.0009591700000000, -0.0007185000000000 ] - [ -0.0002454700000000, 0.0005596400000000, -0.0001245500000000 ] - [ -0.0000974000000000, 0.0010675300000000, 0.0007659600000000 ] - [ -0.0011004600000000, 0.0011205400000000, -0.0003357200000000 ] - [ 0.0094105200000000, 0.0018044600000000, -0.0000350400000000 ] - [ -0.0003729600000000, 0.0002382100000000, -0.0011583200000000 ] - [ -0.0006027500000000, -0.0006433100000000, 0.0029973400000000 ] - [ -0.0018013700000000, 0.0011796300000000, 0.0005031500000000 ] - [ -0.0010661200000000, -0.0040239700000000, -0.0048369600000000 ] - [ -0.0013766700000000, -0.0008970900000000, 0.0007034900000000 ] - [ 0.0011478600000000, 0.0010906900000000, 0.0045403700000000 ] - [ -0.0003569700000000, -0.0002959500000000, -0.0012457900000000 ] - [ -0.0000271500000000, -0.0001534800000000, 0.0008161000000000 ] - [ -0.0000304200000000, -0.0001396800000000, 0.0008071400000000 ] - [ 0.0000361600000000, -0.0002872000000000, -0.0004801900000000 ] - [ -0.0009074900000000, -0.0002333700000000, -0.0015888100000000 ] - [ -0.0003918800000000, -0.0009126600000000, 0.0002561000000000 ] - [ -0.0017897600000000, 0.0007291900000000, -0.0015176000000000 ] - [ -0.0003063500000000, 0.0006231000000000, -0.0000916600000000 ] - [ -0.0003009500000000, -0.0004347300000000, -0.0008482200000000 ] - [ -0.0113341700000000, 0.0112942300000000, -0.0063250800000000 ] - [ -0.0012201400000000, 0.0003877500000000, -0.0010369100000000 ] - [ 0.0004817300000000, 0.0005654200000000, 0.0001343400000000 ] - [ -0.0001106900000000, 0.0004541700000000, 0.0001858600000000 ] - [ -0.0005386300000000, -0.0024792500000000, 0.0006656700000000 ] - [ -0.0008053300000000, 0.0000270800000000, 0.0013349200000000 ] - [ -0.0003641900000000, 0.0000602000000000, -0.0001551000000000 ] - [ -0.0011054500000000, -0.0004504500000000, -0.0012159700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002040200000000, -0.0004098100000000, -0.0001171400000000 ] - [ 0.0001536600000000, -0.0002304700000000, 0.0000631700000000 ] - [ 0.0003083600000000, -0.0019028600000000, -0.0001784500000000 ] - [ -0.0000012100000000, -0.0000983700000000, 0.0000070900000000 ] - [ -0.0001203000000000, 0.0008637100000000, -0.0002610300000000 ] - [ 0.0001440700000000, 0.0001125600000000, 0.0000413100000000 ] - [ 0.0003204500000000, 0.0014673200000000, -0.0001446600000000 ] - [ -0.0000859800000000, 0.0003210700000000, -0.0000009800000000 ] - [ -0.0039377600000000, -0.0041958100000000, 0.0019767200000000 ] - [ 0.0002625300000000, -0.0005540000000000, 0.0002291100000000 ] - [ -0.0004515100000000, 0.0109148400000000, 0.0024045100000000 ] - [ 0.0001680600000000, 0.0008314400000000, 0.0000940100000000 ] - [ 0.0003293800000000, -0.0002977200000000, 0.0004577600000000 ] - [ -0.0031428600000000, -0.0023773700000000, -0.0013133400000000 ] - [ -0.0002667700000000, -0.0013002100000000, -0.0000353400000000 ] - [ 0.0001614500000000, -0.0018518700000000, 0.0000454100000000 ] - [ -0.0001394200000000, -0.0032525900000000, -0.0011172500000000 ] - [ -0.0005818700000000, -0.0016465400000000, 0.0000294200000000 ] - [ 0.0009851600000000, -0.0038455600000000, 0.0003265600000000 ] - [ 0.0005082600000000, -0.0011600200000000, 0.0002598000000000 ] - [ -0.0038579900000000, -0.0038830000000000, 0.0004587300000000 ] - [ 0.0007601900000000, 0.0006204100000000, 0.0007092300000000 ] - [ 0.0010276000000000, -0.0020490200000000, 0.0013273500000000 ] - [ -0.0008770500000000, 0.0006446100000000, -0.0009547500000000 ] - [ -0.0401250900000000, 0.0502253500000000, -0.0453761600000000 ] - [ -0.0002316400000000, -0.0002837700000000, -0.0001422700000000 ] - [ 0.0006487300000000, 0.0020720300000000, 0.0011535100000000 ] - [ 0.0006500100000000, 0.0006839500000000, 0.0004199000000000 ] - [ -0.0050156800000000, 0.0005423100000000, -0.0045880100000000 ] - [ 0.0012640700000000, 0.0002673400000000, 0.0001193300000000 ] - [ -0.0006166000000000, -0.0018716900000000, -0.0000676200000000 ] - [ -0.0004482000000000, 0.0007402200000000, -0.0002819300000000 ] - [ -0.0005541500000000, -0.0005418000000000, -0.0000626400000000 ] - [ -0.0006825500000000, -0.0001855600000000, -0.0000471800000000 ] - [ 0.0006969900000000, -0.0003060100000000, 0.0004494300000000 ] - [ 0.0006814400000000, -0.0001759100000000, 0.0000290900000000 ] - [ 0.0002278200000000, -0.0007225500000000, -0.0010026600000000 ] - [ 0.0006942500000000, 0.0001380800000000, -0.0000312300000000 ] - [ -0.0006095200000000, 0.0000792400000000, 0.0004610700000000 ] - [ -0.0007054300000000, 0.0001394400000000, -0.0000390700000000 ] - [ 0.0011471100000000, -0.0004237500000000, -0.0038976900000000 ] - [ -0.0006977500000000, -0.0001364700000000, 0.0000536700000000 ] - [ 0.0005513600000000, 0.0001219700000000, -0.0012835000000000 ] - [ 0.0007263300000000, -0.0001692100000000, 0.0000445100000000 ] - [ 0.0004060400000000, 0.0003877100000000, 0.0003074500000000 ] - [ 0.0011432800000000, 0.0002409200000000, 0.0002107700000000 ] - [ 0.0003387400000000, 0.0003595400000000, 0.0041028200000000 ] - [ -0.0006709900000000, 0.0001795200000000, -0.0000144900000000 ] - [ 0.0010628300000000, 0.0012883400000000, 0.0003550600000000 ] - [ -0.0001186800000000, -0.0001623600000000, 0.0001234700000000 ] - [ -0.0006595800000000, 0.0016677600000000, -0.0007027700000000 ] - [ 0.0000221600000000, -0.0003161000000000, -0.0001902500000000 ] - [ 0.0045579700000000, 0.0030193300000000, -0.0045308100000000 ] - [ -0.0000370600000000, 0.0003658900000000, -0.0002365900000000 ] - [ -0.0022072400000000, 0.0023968800000000, -0.0038540300000000 ] - [ 0.0000325600000000, 0.0002927300000000, 0.0002967400000000 ] - [ 0.0005506800000000, 0.0012786000000000, -0.0011437700000000 ] - [ 0.0011169800000000, 0.0013136400000000, -0.0009472100000000 ] - [ -0.0007734400000000, 0.0021015800000000, 0.0018720100000000 ] - [ -0.0006962800000000, 0.0008797700000000, 0.0009202000000000 ] - [ 0.0005815100000000, 0.0010352200000000, 0.0003399000000000 ] - [ -0.0005358300000000, -0.0004370800000000, 0.0008457700000000 ] - [ -0.0001742900000000, 0.0005214300000000, -0.0009535700000000 ] - [ 0.0005170900000000, -0.0003085700000000, -0.0007505100000000 ] - [ 0.0439404200000000, -0.0605635400000000, 0.0568605000000000 ] - [ 0.0002811100000000, -0.0003619000000000, 0.0008011300000000 ] - [ -0.0002312100000000, -0.0011666900000000, -0.0034903300000000 ] - [ -0.0004541500000000, -0.0004944600000000, -0.0009326100000000 ] - [ 0.0043053900000000, 0.0061746300000000, -0.0003852900000000 ] - [ -0.0006136800000000, 0.0003945100000000, -0.0010717300000000 ] - [ 0.0010134400000000, 0.0009383200000000, 0.0007287800000000 ] - [ 0.0002916600000000, 0.0002508500000000, 0.0007978300000000 ] - [ -0.0010853500000000, 0.0015939700000000, -0.0003968400000000 ] - [ -0.0004927300000000, 0.0004907700000000, -0.0009163100000000 ] - [ 0.0006461000000000, 0.0010902200000000, 0.0005572300000000 ] - [ 0.0004902900000000, 0.0004317400000000, 0.0008885700000000 ] - [ 0.0015191600000000, 0.0014502000000000, 0.0011529100000000 ] - [ 0.0003608200000000, -0.0002523400000000, 0.0008926700000000 ] - [ -0.0004498700000000, 0.0003429800000000, -0.0015463900000000 ] - [ -0.0003229000000000, -0.0002277600000000, -0.0008339700000000 ] - [ 0.0077983800000000, -0.0050762100000000, 0.0088670500000000 ] - [ -0.0003881200000000, -0.0008833400000000, -0.0000041100000000 ] - [ -0.0001136100000000, -0.0013120800000000, 0.0001287200000000 ] - [ 0.0009890400000000, -0.0015756700000000, -0.0000077300000000 ] - [ 0.0013361200000000, 0.0016655600000000, 0.0010003600000000 ] - [ 0.0000692700000000, 0.0009537900000000, -0.0000840800000000 ] - [ -0.0009755500000000, 0.0022726800000000, -0.0001474400000000 ] - [ -0.0001104100000000, 0.0007115500000000, 0.0001203300000000 ] - [ -0.0009572000000000, 0.0019378800000000, -0.0115091100000000 ] - [ 0.0004353300000000, 0.0005302900000000, -0.0009317000000000 ] - [ 0.0006864700000000, -0.0007688800000000, 0.0002067200000000 ] - [ -0.0008268200000000, 0.0004095300000000, 0.0006129400000000 ] - [ 0.0009360200000000, -0.0019096100000000, 0.0049674700000000 ] - [ -0.0008712400000000, -0.0008038800000000, 0.0009766600000000 ] - [ -0.0004909600000000, -0.0003646300000000, 0.0027050600000000 ] - [ 0.0005447100000000, -0.0007308700000000, -0.0009613200000000 ] - [ 0.0002525900000000, 0.0003249200000000, 0.0008405000000000 ] - [ 0.0002778000000000, 0.0003207100000000, 0.0007012800000000 ] - [ -0.0004058500000000, 0.0004908500000000, -0.0007650100000000 ] - [ -0.0003446600000000, 0.0000289600000000, -0.0007498400000000 ] - [ 0.0007909500000000, 0.0005751400000000, -0.0002940200000000 ] - [ -0.0008438100000000, 0.0004455700000000, -0.0010364100000000 ] - [ -0.0003053600000000, 0.0005188900000000, -0.0002769700000000 ] - [ 0.0007251700000000, 0.0005181600000000, 0.0017762400000000 ] - [ -0.0110814700000000, 0.0005836900000000, -0.0045981300000000 ] - [ -0.0004308400000000, 0.0002250400000000, -0.0009902500000000 ] - [ 0.0003167300000000, -0.0002624800000000, 0.0016587200000000 ] - [ 0.0001987200000000, -0.0000468000000000, 0.0008784900000000 ] - [ 0.0014825900000000, -0.0011672200000000, 0.0009902800000000 ] - [ -0.0002764300000000, -0.0002279400000000, 0.0010852000000000 ] - [ -0.0007064200000000, -0.0000877800000000, -0.0036478600000000 ] - [ -0.0004299800000000, -0.0004060800000000, -0.0008861700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002037600000000, 0.0004068000000000, 0.0001165000000000 ] - [ -0.0001544800000000, 0.0002294100000000, -0.0000629600000000 ] - [ -0.0003135200000000, 0.0019044600000000, 0.0001781600000000 ] - [ 0.0000016400000000, 0.0000971800000000, -0.0000073600000000 ] - [ 0.0001179600000000, -0.0008638800000000, 0.0002617100000000 ] - [ -0.0001439100000000, -0.0001135900000000, -0.0000423100000000 ] - [ -0.0003660700000000, -0.0014612700000000, 0.0001463600000000 ] - [ 0.0000863700000000, -0.0003215300000000, 0.0000008700000000 ] - [ 0.0039407000000000, 0.0036429500000000, -0.0019983400000000 ] - [ -0.0002602800000000, 0.0000014100000000, -0.0002294000000000 ] - [ 0.0004200600000000, -0.0103950200000000, -0.0022246900000000 ] - [ -0.0001679300000000, -0.0002835100000000, -0.0000957000000000 ] - [ -0.0003233300000000, -0.0002458800000000, -0.0004628700000000 ] - [ 0.0031566100000000, 0.0018540500000000, 0.0013058600000000 ] - [ 0.0002673400000000, 0.0018497100000000, 0.0000398800000000 ] - [ -0.0001606000000000, 0.0024023900000000, -0.0000437200000000 ] - [ -0.0005938100000000, 0.0017799800000000, 0.0005441400000000 ] - [ -0.0001788300000000, 0.0001878100000000, -0.0005945000000000 ] - [ -0.0002451700000000, 0.0023779700000000, 0.0002400600000000 ] - [ 0.0002517200000000, -0.0003070900000000, 0.0002988200000000 ] - [ 0.0045720000000000, 0.0053607600000000, 0.0001312200000000 ] - [ -0.0000148300000000, 0.0008491900000000, -0.0001377800000000 ] - [ -0.0017660800000000, 0.0035428800000000, -0.0019028700000000 ] - [ 0.0001408000000000, 0.0008259300000000, 0.0003883300000000 ] - [ 0.0394151000000000, -0.0510461800000000, 0.0449066600000000 ] - [ -0.0005249400000000, -0.0011811900000000, -0.0004219100000000 ] - [ 0.0000923500000000, -0.0035399400000000, -0.0006107300000000 ] - [ 0.0000911300000000, -0.0021580400000000, 0.0001517100000000 ] - [ 0.0057489600000000, 0.0008914400000000, 0.0052018000000000 ] - [ -0.0005306400000000, 0.0012018800000000, 0.0004514500000000 ] - [ -0.0001103800000000, 0.0033374000000000, -0.0005118700000000 ] - [ -0.0002952700000000, 0.0007223400000000, -0.0002856900000000 ] - [ -0.0007800600000000, 0.0002254300000000, 0.0001195700000000 ] - [ -0.0006538000000000, -0.0001306100000000, 0.0000949500000000 ] - [ 0.0006390600000000, -0.0000098000000000, -0.0005003800000000 ] - [ 0.0006544400000000, -0.0001398900000000, -0.0000815800000000 ] - [ 0.0011044100000000, 0.0010301300000000, 0.0009492900000000 ] - [ 0.0006426700000000, 0.0001756200000000, -0.0000155800000000 ] - [ -0.0007267100000000, 0.0002347300000000, -0.0004152100000000 ] - [ -0.0006299500000000, 0.0001747800000000, 0.0000907900000000 ] - [ -0.0024821200000000, 0.0000978700000000, 0.0039544000000000 ] - [ -0.0006384700000000, -0.0001795800000000, -0.0000057400000000 ] - [ 0.0007831500000000, -0.0004358400000000, 0.0012283000000000 ] - [ 0.0006100700000000, -0.0001471300000000, -0.0000918800000000 ] - [ 0.0009314700000000, -0.0000752300000000, -0.0003585800000000 ] - [ 0.0001922000000000, 0.0000725500000000, -0.0002618100000000 ] - [ -0.0016813700000000, -0.0000443900000000, -0.0040659700000000 ] - [ -0.0006652500000000, 0.0001339800000000, 0.0000670700000000 ] - [ -0.0013673000000000, -0.0023935100000000, -0.0001103100000000 ] - [ -0.0001847600000000, -0.0009466200000000, 0.0001155300000000 ] - [ 0.0009676200000000, -0.0027832000000000, 0.0004696800000000 ] - [ 0.0002812200000000, -0.0007950400000000, -0.0000485400000000 ] - [ -0.0042324600000000, -0.0019212100000000, 0.0042636000000000 ] - [ 0.0003399700000000, 0.0007380200000000, -0.0000042500000000 ] - [ 0.0019090700000000, -0.0013051800000000, 0.0040844200000000 ] - [ -0.0003367700000000, 0.0008151700000000, -0.0000601600000000 ] - [ 0.0005056800000000, 0.0000254200000000, -0.0007330600000000 ] - [ -0.0000549300000000, -0.0000059000000000, -0.0009369500000000 ] - [ -0.0002869600000000, -0.0007922200000000, 0.0000202900000000 ] - [ -0.0003657500000000, 0.0004284600000000, 0.0009636500000000 ] - [ -0.0016439600000000, -0.0023509700000000, 0.0015417200000000 ] - [ -0.0005267000000000, -0.0008762200000000, 0.0010389700000000 ] - [ 0.0012390800000000, -0.0018391000000000, -0.0009367900000000 ] - [ 0.0005430600000000, -0.0010008300000000, -0.0011257800000000 ] - [ -0.0433653100000000, 0.0596632400000000, -0.0556471800000000 ] - [ 0.0004122300000000, -0.0001039700000000, 0.0008992300000000 ] - [ -0.0004522700000000, 0.0007137600000000, 0.0018414700000000 ] - [ -0.0002390600000000, 0.0000295400000000, -0.0007667000000000 ] - [ -0.0050592200000000, -0.0058230100000000, -0.0013102900000000 ] - [ -0.0000750400000000, 0.0000676600000000, -0.0006222200000000 ] - [ -0.0003230900000000, -0.0004737100000000, 0.0009745000000000 ] - [ 0.0003954100000000, 0.0002106000000000, 0.0008926800000000 ] - [ 0.0001157600000000, -0.0009024000000000, -0.0014627600000000 ] - [ -0.0004779900000000, 0.0001996500000000, -0.0009400100000000 ] - [ 0.0003235200000000, -0.0003999900000000, 0.0013015100000000 ] - [ 0.0004765800000000, 0.0002572500000000, 0.0009676200000000 ] - [ -0.0005425900000000, -0.0021349100000000, 0.0006972200000000 ] - [ 0.0006021100000000, -0.0004369300000000, 0.0009625400000000 ] - [ -0.0005170500000000, -0.0010363400000000, -0.0003071900000000 ] - [ -0.0006445600000000, -0.0004664200000000, -0.0010257300000000 ] - [ -0.0080815500000000, 0.0039466700000000, -0.0085872700000000 ] - [ 0.0000789300000000, -0.0002408000000000, 0.0002360100000000 ] - [ 0.0004144300000000, 0.0002131600000000, -0.0003738700000000 ] - [ -0.0006865400000000, 0.0004640200000000, -0.0002309200000000 ] - [ -0.0010329400000000, -0.0005505100000000, -0.0012451100000000 ] - [ 0.0002351200000000, 0.0001576400000000, -0.0001504800000000 ] - [ 0.0006690400000000, -0.0011594000000000, 0.0003853700000000 ] - [ -0.0001929300000000, 0.0003952900000000, 0.0001195300000000 ] - [ 0.0020455700000000, -0.0006383400000000, 0.0097730900000000 ] - [ 0.0006349000000000, 0.0007884400000000, -0.0009606300000000 ] - [ -0.0017462300000000, 0.0020781900000000, 0.0016789700000000 ] - [ -0.0002390600000000, 0.0009056200000000, 0.0012764300000000 ] - [ -0.0019876300000000, 0.0006179200000000, -0.0030800100000000 ] - [ -0.0001904000000000, -0.0005080600000000, 0.0009066300000000 ] - [ 0.0015626600000000, -0.0009430000000000, -0.0046088600000000 ] - [ 0.0005160700000000, -0.0005779900000000, -0.0009194900000000 ] - [ 0.0004326100000000, -0.0007871700000000, 0.0008473300000000 ] - [ 0.0004192700000000, -0.0007884900000000, 0.0009971500000000 ] - [ -0.0002872700000000, -0.0009568200000000, -0.0009313100000000 ] - [ -0.0003414300000000, -0.0004909300000000, -0.0009414900000000 ] - [ -0.0014818800000000, -0.0001161500000000, -0.0014001300000000 ] - [ 0.0001519300000000, 0.0000167300000000, -0.0006576800000000 ] - [ 0.0009975600000000, -0.0000597000000000, 0.0019753400000000 ] - [ -0.0000363900000000, -0.0000607700000000, -0.0000884500000000 ] - [ 0.0102755400000000, 0.0001208500000000, 0.0027699900000000 ] - [ -0.0005408000000000, 0.0004662700000000, -0.0008630000000000 ] - [ 0.0006418900000000, 0.0009450800000000, 0.0002039900000000 ] - [ 0.0007688400000000, 0.0007382500000000, 0.0009763100000000 ] - [ -0.0005197100000000, 0.0004808300000000, 0.0008601700000000 ] - [ 0.0012402400000000, -0.0004619500000000, 0.0007679700000000 ] - [ -0.0002574900000000, -0.0006038200000000, 0.0018018400000000 ] - [ -0.0005340500000000, -0.0002835600000000, -0.0009725200000000 ]- atom: 65 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ 0.0002474200000000, -0.0002713800000000, -0.0005112600000000 ] - [ -0.0002964700000000, 0.0000741500000000, -0.0001950900000000 ] - [ 0.0000302700000000, 0.0003280300000000, 0.0011858600000000 ] - [ -0.0002139700000000, 0.0000449600000000, -0.0000575400000000 ] - [ 0.0022655200000000, -0.0007329100000000, -0.0032668300000000 ] - [ -0.0006428800000000, -0.0000958000000000, -0.0001038100000000 ] - [ -0.0005565300000000, 0.0000005600000000, 0.0024056200000000 ] - [ -0.0001089400000000, -0.0000675000000000, 0.0001997500000000 ] - [ 0.0096138300000000, 0.0076833800000000, 0.0008707100000000 ] - [ -0.0013752000000000, -0.0000136200000000, -0.0005502800000000 ] - [ -0.0069026400000000, -0.0019762700000000, 0.0339446400000000 ] - [ -0.0011269300000000, 0.0003268100000000, -0.0010005300000000 ] - [ -0.0005752900000000, 0.0002478900000000, -0.0019405800000000 ] - [ -0.0078748300000000, -0.0084417300000000, 0.0015223300000000 ] - [ -0.0017210400000000, 0.0007305700000000, 0.0000469700000000 ] - [ 0.0017252300000000, 0.0006500900000000, -0.0002079000000000 ] - [ 0.0007412900000000, 0.0003957800000000, 0.0001759600000000 ] - [ -0.0009085300000000, -0.0013727500000000, 0.0008474600000000 ] - [ 0.0009913800000000, -0.0001789400000000, -0.0018852600000000 ] - [ -0.0007023800000000, -0.0003047400000000, -0.0002813800000000 ] - [ 0.0055380300000000, 0.0092635100000000, 0.0076141300000000 ] - [ -0.0005003800000000, 0.0003889500000000, 0.0001098200000000 ] - [ -0.0034506200000000, 0.0075282200000000, -0.0034641300000000 ] - [ -0.0013013100000000, 0.0003188900000000, -0.0022247400000000 ] - [ 0.0480075000000000, -0.0273293400000000, 0.1104507400000000 ] - [ -0.0013466200000000, -0.0011397300000000, -0.0009437000000000 ] - [ -0.0015982900000000, -0.0041233600000000, -0.0089727300000000 ] - [ -0.0021061700000000, 0.0003482900000000, -0.0006753900000000 ] - [ -0.0020989000000000, -0.0044330200000000, 0.0093645600000000 ] - [ -0.0000578400000000, 0.0011114400000000, 0.0000037300000000 ] - [ 0.0065860100000000, -0.0019686100000000, -0.0077189500000000 ] - [ -0.0015830200000000, 0.0009200900000000, -0.0006114100000000 ] - [ -0.0006280100000000, -0.0000297100000000, 0.0012325000000000 ] - [ -0.0006881400000000, -0.0001647400000000, -0.0000761000000000 ] - [ 0.0007792500000000, 0.0000247200000000, -0.0011853900000000 ] - [ 0.0005319400000000, -0.0001403900000000, -0.0001480500000000 ] - [ 0.0008233300000000, -0.0002263700000000, 0.0018390500000000 ] - [ 0.0005810300000000, 0.0001360200000000, -0.0002727400000000 ] - [ -0.0007023700000000, 0.0001768500000000, -0.0011373900000000 ] - [ -0.0008188900000000, 0.0001176500000000, -0.0001346200000000 ] - [ 0.0017551800000000, -0.0011456500000000, 0.0052412300000000 ] - [ -0.0007432400000000, -0.0001638500000000, -0.0001241400000000 ] - [ 0.0000190500000000, 0.0000202800000000, -0.0023113200000000 ] - [ 0.0005490900000000, -0.0000717000000000, -0.0007175300000000 ] - [ 0.0013411000000000, 0.0005019300000000, 0.0003757100000000 ] - [ 0.0004958000000000, 0.0001942300000000, 0.0001771800000000 ] - [ -0.0025631100000000, -0.0001468800000000, -0.0100925200000000 ] - [ -0.0008358200000000, 0.0001700300000000, -0.0002059100000000 ] - [ -0.0018743300000000, -0.0022008500000000, -0.0002862700000000 ] - [ 0.0003880400000000, -0.0000934900000000, 0.0000879500000000 ] - [ -0.0000233800000000, -0.0022814600000000, 0.0002261600000000 ] - [ 0.0007671600000000, -0.0010419500000000, 0.0001711300000000 ] - [ -0.0101390800000000, -0.0108946900000000, 0.0020777500000000 ] - [ 0.0007686200000000, 0.0010137600000000, 0.0001079900000000 ] - [ 0.0074769700000000, -0.0085676500000000, 0.0041179100000000 ] - [ 0.0003860800000000, 0.0002351200000000, 0.0006666300000000 ] - [ 0.0001146200000000, -0.0000101500000000, -0.0001171300000000 ] - [ 0.0019179900000000, 0.0020457000000000, -0.0015050200000000 ] - [ -0.0010272500000000, 0.0019921800000000, 0.0005509500000000 ] - [ -0.0000564500000000, 0.0002835800000000, 0.0012726900000000 ] - [ -0.0025287700000000, -0.0032702300000000, 0.0012924900000000 ] - [ 0.0000274800000000, -0.0004302500000000, 0.0009196500000000 ] - [ 0.0020211700000000, -0.0028413400000000, -0.0018213900000000 ] - [ 0.0002135100000000, -0.0002511900000000, -0.0003675900000000 ] - [ -0.0597899500000000, 0.0377606300000000, -0.1955261200000000 ] - [ 0.0007800100000000, -0.0002548600000000, 0.0014141800000000 ] - [ -0.0009916800000000, 0.0022921400000000, 0.0164886500000000 ] - [ 0.0004319600000000, -0.0001920900000000, 0.0000645600000000 ] - [ -0.0016756400000000, -0.0009412700000000, -0.0057277900000000 ] - [ -0.0000213600000000, 0.0001174600000000, -0.0005702800000000 ] - [ -0.0016092200000000, 0.0005759100000000, 0.0039916700000000 ] - [ 0.0009017900000000, 0.0002572400000000, 0.0013421300000000 ] - [ -0.0007814800000000, 0.0004183200000000, -0.0016906700000000 ] - [ -0.0002612400000000, 0.0003733300000000, -0.0010649400000000 ] - [ -0.0002263600000000, 0.0000753700000000, 0.0022440700000000 ] - [ 0.0008736200000000, 0.0003551200000000, 0.0010293800000000 ] - [ 0.0004455400000000, -0.0015679900000000, -0.0014632500000000 ] - [ 0.0007457400000000, -0.0003409500000000, 0.0010623200000000 ] - [ -0.0007238500000000, -0.0017160900000000, 0.0005317500000000 ] - [ -0.0000186400000000, -0.0001392800000000, -0.0006310200000000 ] - [ 0.0186045300000000, 0.0110429800000000, 0.0115616300000000 ] - [ 0.0004804200000000, -0.0000668500000000, 0.0005364400000000 ] - [ 0.0007315200000000, -0.0012150100000000, 0.0020306700000000 ] - [ 0.0023511000000000, -0.0012954800000000, 0.0002273400000000 ] - [ 0.0009304100000000, 0.0019689500000000, -0.0012037700000000 ] - [ -0.0000215600000000, 0.0002952900000000, -0.0000391900000000 ] - [ -0.0017538100000000, 0.0018327600000000, 0.0007163800000000 ] - [ 0.0004954900000000, 0.0000955300000000, 0.0003053400000000 ] - [ 0.0026041200000000, -0.0157012300000000, 0.0187928800000000 ] - [ 0.0010699300000000, 0.0008934100000000, -0.0007426200000000 ] - [ -0.0039869500000000, 0.0024667900000000, 0.0041602100000000 ] - [ 0.0003369000000000, 0.0000032100000000, 0.0007839100000000 ] - [ 0.0066863800000000, 0.0076650100000000, 0.0042496000000000 ] - [ -0.0002146200000000, -0.0007120600000000, 0.0014416600000000 ] - [ -0.0083981100000000, 0.0073685900000000, 0.0016310400000000 ] - [ 0.0010637600000000, -0.0009455300000000, -0.0008347600000000 ] - [ 0.0002482400000000, -0.0003464900000000, 0.0002915100000000 ] - [ 0.0002481700000000, -0.0002019400000000, 0.0002988400000000 ] - [ -0.0005626800000000, -0.0003306000000000, 0.0001421700000000 ] - [ 0.0001469300000000, -0.0003180000000000, -0.0003788900000000 ] - [ -0.0013396700000000, 0.0003516600000000, -0.0057764600000000 ] - [ -0.0002284300000000, 0.0002299700000000, -0.0002648700000000 ] - [ 0.0016704900000000, -0.0005046800000000, 0.0032830900000000 ] - [ 0.0009726600000000, 0.0010570600000000, 0.0030278300000000 ] - [ 0.0023540400000000, -0.0004024400000000, -0.0107777200000000 ] - [ -0.0002574700000000, 0.0003735300000000, -0.0007477300000000 ] - [ 0.0007654200000000, 0.0007194200000000, 0.0034398500000000 ] - [ 0.0013381700000000, 0.0001364400000000, 0.0014896100000000 ] - [ 0.0007353200000000, -0.0004623400000000, -0.0007986300000000 ] - [ 0.0006988500000000, -0.0004620000000000, 0.0007399900000000 ] - [ -0.0029436600000000, -0.0012364100000000, 0.0077831900000000 ] - [ 0.0000686000000000, -0.0002239100000000, -0.0008478000000000 ]- atom: 65 displacement: [ 0.0034831139475240, 0.0000000000000000, -0.0093737888406217 ] forces: - [ -0.0002479900000000, 0.0002748600000000, 0.0005135900000000 ] - [ 0.0002987900000000, -0.0000763700000000, 0.0001985100000000 ] - [ -0.0000355300000000, -0.0003530500000000, -0.0011978100000000 ] - [ 0.0002175900000000, -0.0000463800000000, 0.0000586800000000 ] - [ -0.0022980000000000, 0.0007301600000000, 0.0032852300000000 ] - [ 0.0006524900000000, 0.0000979000000000, 0.0001043600000000 ] - [ 0.0005268700000000, 0.0000147200000000, -0.0024311900000000 ] - [ 0.0001149700000000, 0.0000711600000000, -0.0002025600000000 ] - [ -0.0096641100000000, -0.0082322600000000, -0.0008309500000000 ] - [ 0.0013978700000000, -0.0005391900000000, 0.0005610700000000 ] - [ 0.0071498600000000, 0.0027217200000000, -0.0370618100000000 ] - [ 0.0011465800000000, 0.0002213900000000, 0.0010135000000000 ] - [ 0.0005943600000000, -0.0008077000000000, 0.0019719000000000 ] - [ 0.0079382000000000, 0.0079711800000000, -0.0015252200000000 ] - [ 0.0017415000000000, -0.0001919200000000, -0.0000453600000000 ] - [ -0.0017442300000000, -0.0001090600000000, 0.0002012700000000 ] - [ -0.0015086800000000, -0.0018680900000000, -0.0007318200000000 ] - [ 0.0001880800000000, -0.0000996500000000, -0.0014244800000000 ] - [ -0.0002811800000000, -0.0012892700000000, 0.0024731900000000 ] - [ 0.0014565300000000, -0.0011795900000000, 0.0008598900000000 ] - [ -0.0048346700000000, -0.0078610700000000, -0.0071535700000000 ] - [ 0.0012689900000000, 0.0010809800000000, 0.0004609900000000 ] - [ 0.0027597100000000, -0.0061534600000000, 0.0029274300000000 ] - [ 0.0005779400000000, 0.0011563200000000, 0.0016700200000000 ] - [ -0.0459751100000000, 0.0247347100000000, -0.1087156000000000 ] - [ 0.0006277100000000, -0.0003164500000000, 0.0003903400000000 ] - [ 0.0023877200000000, 0.0026901200000000, 0.0096451500000000 ] - [ 0.0028684700000000, -0.0018225900000000, 0.0012713900000000 ] - [ 0.0027994700000000, 0.0059249700000000, -0.0089380900000000 ] - [ 0.0008063700000000, 0.0003487100000000, 0.0005612500000000 ] - [ -0.0073664300000000, 0.0034739000000000, 0.0071615300000000 ] - [ 0.0008644000000000, 0.0005462400000000, 0.0000493400000000 ] - [ -0.0007103100000000, -0.0002858900000000, -0.0011961200000000 ] - [ -0.0006470100000000, -0.0001500100000000, 0.0001270300000000 ] - [ 0.0005540300000000, -0.0003418600000000, 0.0011431400000000 ] - [ 0.0008058300000000, -0.0001754300000000, 0.0000968800000000 ] - [ 0.0005121500000000, 0.0005498300000000, -0.0018966200000000 ] - [ 0.0007562600000000, 0.0001788000000000, 0.0002257300000000 ] - [ -0.0006323100000000, 0.0001371500000000, 0.0012013700000000 ] - [ -0.0005152200000000, 0.0001978100000000, 0.0001877400000000 ] - [ -0.0030654300000000, 0.0008025500000000, -0.0053614000000000 ] - [ -0.0005919900000000, -0.0001504800000000, 0.0001798900000000 ] - [ 0.0013227100000000, -0.0003332600000000, 0.0022730300000000 ] - [ 0.0007862700000000, -0.0002440200000000, 0.0006769800000000 ] - [ -0.0000121400000000, -0.0001883800000000, -0.0004149100000000 ] - [ 0.0008517200000000, 0.0001213000000000, -0.0002293500000000 ] - [ 0.0012234400000000, 0.0004484500000000, 0.0101413700000000 ] - [ -0.0004976200000000, 0.0001446100000000, 0.0002584400000000 ] - [ 0.0015890200000000, 0.0011046500000000, 0.0005248900000000 ] - [ -0.0006995900000000, -0.0010188700000000, 0.0001496500000000 ] - [ 0.0003419600000000, 0.0011610500000000, -0.0004687000000000 ] - [ -0.0004734800000000, -0.0000616600000000, -0.0004173700000000 ] - [ 0.0106017000000000, 0.0121822300000000, -0.0023009200000000 ] - [ -0.0004703200000000, 0.0001029400000000, -0.0003431900000000 ] - [ -0.0079124000000000, 0.0098390700000000, -0.0039160500000000 ] - [ -0.0006987300000000, 0.0008814500000000, -0.0004311300000000 ] - [ 0.0009475900000000, 0.0013238300000000, -0.0017729000000000 ] - [ -0.0008618500000000, -0.0007417900000000, -0.0003738000000000 ] - [ -0.0000309200000000, -0.0006927100000000, 0.0013354700000000 ] - [ -0.0010195800000000, 0.0010376900000000, 0.0006134600000000 ] - [ 0.0014855900000000, 0.0019873400000000, 0.0005963300000000 ] - [ -0.0011051600000000, -0.0008901700000000, 0.0009694200000000 ] - [ -0.0009762900000000, 0.0015610000000000, -0.0000551100000000 ] - [ 0.0008561400000000, -0.0010661900000000, -0.0015259800000000 ] - [ 0.0572981000000000, -0.0373048800000000, 0.1983900000000000 ] - [ -0.0000986900000000, -0.0002099800000000, 0.0002716700000000 ] - [ 0.0003278100000000, -0.0027898900000000, -0.0184390600000000 ] - [ -0.0011402000000000, -0.0002772600000000, -0.0017779800000000 ] - [ 0.0010355200000000, 0.0014591500000000, 0.0040474100000000 ] - [ -0.0006880700000000, 0.0003551500000000, -0.0011366800000000 ] - [ 0.0023215200000000, -0.0001168100000000, -0.0023034000000000 ] - [ -0.0002212800000000, 0.0002061600000000, 0.0003393000000000 ] - [ -0.0001728000000000, 0.0002669900000000, -0.0001671300000000 ] - [ -0.0007096000000000, 0.0003189000000000, -0.0007923600000000 ] - [ 0.0012019700000000, 0.0006202900000000, -0.0004001100000000 ] - [ 0.0000935300000000, 0.0003400800000000, 0.0008286100000000 ] - [ 0.0005123600000000, 0.0008844500000000, 0.0033470600000000 ] - [ 0.0002243000000000, -0.0003553800000000, 0.0007905900000000 ] - [ -0.0002397100000000, 0.0010462500000000, -0.0024070500000000 ] - [ -0.0009575000000000, -0.0005559600000000, -0.0012312000000000 ] - [ -0.0187832400000000, -0.0121402100000000, -0.0113696100000000 ] - [ -0.0007976500000000, -0.0010603600000000, -0.0003088300000000 ] - [ -0.0004474100000000, 0.0001175100000000, -0.0022993000000000 ] - [ -0.0020634900000000, 0.0001789000000000, -0.0004736700000000 ] - [ -0.0006336700000000, -0.0008697800000000, 0.0009849600000000 ] - [ 0.0003287600000000, 0.0008252300000000, -0.0001951300000000 ] - [ 0.0014653000000000, -0.0007417200000000, -0.0004670500000000 ] - [ -0.0008055600000000, 0.0010203000000000, -0.0000664800000000 ] - [ -0.0014181400000000, 0.0168062800000000, -0.0204666300000000 ] - [ -0.0000133100000000, 0.0004156200000000, -0.0011456200000000 ] - [ 0.0029361400000000, -0.0011878500000000, -0.0023143900000000 ] - [ -0.0014196400000000, 0.0013174600000000, 0.0010991300000000 ] - [ -0.0078487600000000, -0.0091024500000000, -0.0023623800000000 ] - [ -0.0008591900000000, -0.0006040700000000, 0.0004442700000000 ] - [ 0.0095808200000000, -0.0087881700000000, -0.0034785000000000 ] - [ -0.0000080500000000, -0.0003622900000000, -0.0010527100000000 ] - [ 0.0004406500000000, -0.0001159800000000, 0.0013975000000000 ] - [ 0.0004449100000000, -0.0002623000000000, 0.0014042700000000 ] - [ -0.0001276500000000, -0.0001359100000000, -0.0018459400000000 ] - [ -0.0008522000000000, -0.0001488600000000, -0.0013248700000000 ] - [ 0.0006510500000000, 0.0001090000000000, 0.0041281400000000 ] - [ -0.0004784900000000, 0.0002409700000000, -0.0014521600000000 ] - [ -0.0009945300000000, 0.0009847200000000, -0.0016186700000000 ] - [ -0.0002775900000000, -0.0005959700000000, -0.0013482800000000 ] - [ -0.0035030400000000, 0.0012143800000000, 0.0088711200000000 ] - [ -0.0007140300000000, 0.0003171000000000, -0.0011139300000000 ] - [ 0.0001864100000000, -0.0000390400000000, -0.0015983500000000 ] - [ -0.0003799200000000, 0.0005558800000000, 0.0003534800000000 ] - [ 0.0002438200000000, -0.0002287000000000, 0.0026735300000000 ] - [ 0.0002558800000000, -0.0002271300000000, 0.0011276500000000 ] - [ 0.0020023100000000, 0.0005548500000000, -0.0096474700000000 ] - [ -0.0010403500000000, -0.0004685700000000, -0.0010112200000000 ]- atom: 73 displacement: [ 0.0099993316166090, 0.0000000000000000, 0.0001156166989833 ] forces: - [ 0.0003347300000000, 0.0004543200000000, 0.0009464800000000 ] - [ -0.0004752300000000, -0.0001316400000000, -0.0001420600000000 ] - [ -0.0010085200000000, -0.0009590000000000, 0.0001897700000000 ] - [ -0.0015223700000000, 0.0006495000000000, 0.0000532900000000 ] - [ -0.0000243200000000, 0.0003482300000000, -0.0002177400000000 ] - [ -0.0000898000000000, -0.0001297700000000, -0.0000216200000000 ] - [ 0.0023338200000000, 0.0018653000000000, 0.0001640900000000 ] - [ -0.0004840200000000, 0.0001343200000000, -0.0000583800000000 ] - [ 0.0043582700000000, -0.0005579300000000, -0.0004578400000000 ] - [ -0.0014660700000000, -0.0001176900000000, -0.0006868100000000 ] - [ 0.0009138400000000, 0.0012999500000000, 0.0013175600000000 ] - [ -0.0014438700000000, 0.0002260500000000, -0.0007331600000000 ] - [ -0.0028281900000000, -0.0052943200000000, 0.0008408500000000 ] - [ -0.0019489300000000, 0.0007642900000000, -0.0013510600000000 ] - [ 0.0050313200000000, -0.0004948400000000, -0.0078681800000000 ] - [ -0.0012794600000000, -0.0004973800000000, -0.0008817900000000 ] - [ 0.1362432400000000, -0.0697518600000000, -0.0365630900000000 ] - [ -0.0018879300000000, -0.0012409200000000, -0.0008270900000000 ] - [ -0.0012728900000000, -0.0018667600000000, -0.0032683400000000 ] - [ -0.0009876300000000, -0.0002364100000000, 0.0007195900000000 ] - [ -0.0025181100000000, 0.0030578700000000, 0.0022820400000000 ] - [ -0.0012548900000000, -0.0007291500000000, -0.0013509200000000 ] - [ -0.0005702500000000, 0.0002863500000000, 0.0055027500000000 ] - [ -0.0017437000000000, 0.0010797100000000, -0.0010238700000000 ] - [ -0.0004525800000000, 0.0002383400000000, -0.0005592500000000 ] - [ -0.0011278700000000, -0.0011020700000000, -0.0005952300000000 ] - [ 0.0018051000000000, -0.0011567700000000, 0.0013736700000000 ] - [ -0.0007283600000000, -0.0001439200000000, -0.0003330000000000 ] - [ 0.0028390700000000, 0.0010482800000000, 0.0016141000000000 ] - [ -0.0007671200000000, 0.0003921800000000, -0.0003339400000000 ] - [ 0.0000061000000000, 0.0004938600000000, 0.0002680400000000 ] - [ -0.0011771100000000, 0.0022474400000000, -0.0012121600000000 ] - [ 0.0277538100000000, -0.0095055400000000, 0.0237654800000000 ] - [ -0.0008427300000000, -0.0001847600000000, -0.0001792500000000 ] - [ 0.0008466600000000, -0.0001172400000000, -0.0003084000000000 ] - [ 0.0005625100000000, -0.0001240500000000, -0.0004890200000000 ] - [ -0.0016298100000000, 0.0002498000000000, -0.0006297600000000 ] - [ 0.0003936500000000, 0.0000499600000000, -0.0001201900000000 ] - [ 0.0010341500000000, -0.0004221000000000, 0.0041594700000000 ] - [ -0.0008242800000000, 0.0001792900000000, -0.0002644500000000 ] - [ -0.0007082900000000, -0.0001651900000000, 0.0001973300000000 ] - [ -0.0006781800000000, -0.0000505800000000, -0.0000544700000000 ] - [ 0.0008025800000000, -0.0001097600000000, 0.0003927000000000 ] - [ 0.0005668300000000, -0.0001490700000000, -0.0002327700000000 ] - [ 0.0009087500000000, 0.0003446800000000, -0.0000155800000000 ] - [ 0.0005478000000000, 0.0001602100000000, -0.0001541400000000 ] - [ -0.0006672600000000, 0.0001494100000000, -0.0001097500000000 ] - [ -0.0007027300000000, 0.0001421800000000, -0.0000727300000000 ] - [ -0.0075037800000000, -0.0036082200000000, -0.0016679800000000 ] - [ 0.0006651500000000, 0.0000688600000000, 0.0004641800000000 ] - [ -0.0000933400000000, 0.0013643200000000, 0.0012889700000000 ] - [ 0.0009647400000000, -0.0011314100000000, -0.0000956300000000 ] - [ -0.0000437900000000, -0.0005909100000000, -0.0008635900000000 ] - [ 0.0009412200000000, 0.0014077900000000, 0.0004612600000000 ] - [ -0.0006816100000000, 0.0007509800000000, -0.0014481900000000 ] - [ 0.0006223600000000, -0.0000074700000000, 0.0004916900000000 ] - [ 0.0041881200000000, 0.0013819300000000, -0.0099620900000000 ] - [ 0.0013303800000000, 0.0010001300000000, -0.0007419800000000 ] - [ 0.0011904300000000, 0.0005201000000000, 0.0024344500000000 ] - [ 0.0005016800000000, 0.0006953300000000, 0.0006625000000000 ] - [ 0.0005359100000000, -0.0003722800000000, 0.0004603800000000 ] - [ -0.0002722100000000, 0.0000692200000000, 0.0019841700000000 ] - [ -0.0068493300000000, 0.0006019500000000, -0.0036811400000000 ] - [ 0.0011571100000000, -0.0008901400000000, -0.0007291300000000 ] - [ 0.0004052600000000, -0.0008284300000000, 0.0005352500000000 ] - [ 0.0008081300000000, -0.0002399800000000, 0.0012573600000000 ] - [ -0.0009412200000000, -0.0003920400000000, -0.0018135300000000 ] - [ 0.0001548800000000, -0.0002429400000000, -0.0002449800000000 ] - [ -0.0014973800000000, 0.0012659100000000, -0.0013458300000000 ] - [ 0.0003296700000000, 0.0001091800000000, -0.0003199600000000 ] - [ -0.0002476400000000, 0.0002103800000000, 0.0003914400000000 ] - [ 0.0009167700000000, 0.0000733500000000, 0.0015654100000000 ] - [ -0.1713852600000000, 0.0911546100000000, 0.0212930800000000 ] - [ 0.0000428700000000, 0.0003164100000000, -0.0008169600000000 ] - [ 0.0003127600000000, 0.0004676500000000, 0.0019271100000000 ] - [ 0.0008414900000000, 0.0003789800000000, 0.0010743000000000 ] - [ 0.0046749800000000, -0.0016524600000000, -0.0010360800000000 ] - [ 0.0010189500000000, -0.0000692400000000, 0.0012056100000000 ] - [ -0.0008582000000000, 0.0003560300000000, -0.0044173300000000 ] - [ -0.0000233300000000, -0.0002961400000000, -0.0007090300000000 ] - [ 0.0001528400000000, -0.0011055800000000, 0.0002703400000000 ] - [ 0.0004900600000000, 0.0002540800000000, 0.0001981500000000 ] - [ -0.0010584300000000, 0.0008524900000000, -0.0005414800000000 ] - [ 0.0009942700000000, -0.0013362500000000, 0.0002845600000000 ] - [ -0.0019640300000000, -0.0004248500000000, -0.0005413500000000 ] - [ 0.0008786200000000, 0.0011979200000000, 0.0002188100000000 ] - [ -0.0000742600000000, 0.0008470300000000, -0.0000620500000000 ] - [ 0.0005740600000000, -0.0009339300000000, 0.0013558100000000 ] - [ 0.0000607300000000, 0.0003176800000000, -0.0007408300000000 ] - [ 0.0009344400000000, 0.0008599300000000, -0.0008864800000000 ] - [ -0.0013137800000000, 0.0006939800000000, 0.0008608900000000 ] - [ 0.0000254400000000, 0.0002957100000000, 0.0010713900000000 ] - [ -0.0011942700000000, -0.0011018000000000, 0.0005232100000000 ] - [ -0.0000190000000000, -0.0004114000000000, 0.0011141900000000 ] - [ 0.0004396800000000, -0.0007187900000000, -0.0012510600000000 ] - [ 0.0009863200000000, -0.0011491800000000, -0.0007988900000000 ] - [ 0.0111794500000000, -0.0108139700000000, 0.0078394500000000 ] - [ 0.0010799200000000, -0.0001804500000000, 0.0013656000000000 ] - [ 0.0002369400000000, 0.0000500900000000, 0.0002883000000000 ] - [ -0.0003392300000000, -0.0000862400000000, -0.0005014800000000 ] - [ 0.0009253500000000, -0.0005209100000000, -0.0001430400000000 ] - [ 0.0006600300000000, 0.0012322500000000, -0.0002360400000000 ] - [ 0.0002504800000000, 0.0005025200000000, -0.0016805900000000 ] - [ 0.0009709100000000, 0.0001845400000000, 0.0016727600000000 ] - [ -0.0003182500000000, 0.0002861400000000, -0.0010066300000000 ] - [ -0.0003199700000000, 0.0001157900000000, -0.0009203100000000 ] - [ 0.0001536900000000, 0.0002640700000000, 0.0005242800000000 ] - [ 0.0007888000000000, 0.0003249600000000, 0.0011074500000000 ] - [ -0.0003210800000000, -0.0005789700000000, 0.0009005300000000 ] - [ 0.0008493300000000, -0.0004021200000000, 0.0010309000000000 ] - [ -0.0005424200000000, -0.0003791500000000, -0.0009115800000000 ] - [ -0.0005421700000000, -0.0006298600000000, -0.0006797100000000 ]- atom: 73 displacement: [ -0.0099993316166090, 0.0000000000000000, -0.0001156166989833 ] forces: - [ -0.0003314000000000, -0.0004549500000000, -0.0009582500000000 ] - [ 0.0004758600000000, 0.0001320700000000, 0.0001427400000000 ] - [ 0.0010067600000000, 0.0009586500000000, -0.0001884900000000 ] - [ 0.0015327200000000, -0.0006524500000000, -0.0000554000000000 ] - [ 0.0000245100000000, -0.0003493600000000, 0.0002172200000000 ] - [ 0.0000856200000000, 0.0001274800000000, 0.0000195000000000 ] - [ -0.0023304500000000, -0.0018789700000000, -0.0001564300000000 ] - [ 0.0004849800000000, -0.0001345000000000, 0.0000585500000000 ] - [ -0.0043854200000000, -0.0000067600000000, 0.0004608900000000 ] - [ 0.0014654200000000, -0.0004267000000000, 0.0006891200000000 ] - [ -0.0009026900000000, -0.0007748700000000, -0.0013195500000000 ] - [ 0.0014463300000000, 0.0003142700000000, 0.0007361200000000 ] - [ 0.0028638000000000, 0.0047978900000000, -0.0008614000000000 ] - [ 0.0019564500000000, -0.0013137400000000, 0.0013552100000000 ] - [ -0.0051296900000000, 0.0011093800000000, 0.0079483800000000 ] - [ 0.0012843800000000, 0.0010454700000000, 0.0008852200000000 ] - [ -0.1413644900000000, 0.0722786400000000, 0.0391150800000000 ] - [ 0.0011451000000000, -0.0002327000000000, 0.0002556800000000 ] - [ 0.0020038200000000, 0.0004008800000000, 0.0038514600000000 ] - [ 0.0017167300000000, -0.0012412700000000, -0.0001643300000000 ] - [ 0.0032681300000000, -0.0015894400000000, -0.0017162000000000 ] - [ 0.0019846900000000, 0.0022114400000000, 0.0019387700000000 ] - [ -0.0000444900000000, 0.0010860800000000, -0.0061834600000000 ] - [ 0.0010051100000000, 0.0003969400000000, 0.0004550200000000 ] - [ -0.0002772700000000, -0.0017217400000000, -0.0000066800000000 ] - [ 0.0003991100000000, -0.0003755600000000, 0.0000211800000000 ] - [ -0.0010775400000000, -0.0003243600000000, -0.0008103800000000 ] - [ 0.0014632400000000, -0.0013346100000000, 0.0009064200000000 ] - [ -0.0021123600000000, 0.0004263700000000, -0.0010344100000000 ] - [ 0.0014997600000000, 0.0010851100000000, 0.0009087800000000 ] - [ -0.0007385500000000, 0.0009800700000000, -0.0008466900000000 ] - [ 0.0004502000000000, -0.0007790800000000, 0.0006440500000000 ] - [ -0.0281207100000000, 0.0090114500000000, -0.0215534200000000 ] - [ -0.0004922300000000, -0.0001305600000000, 0.0002353400000000 ] - [ 0.0004889700000000, -0.0001974700000000, 0.0002522700000000 ] - [ 0.0007713700000000, -0.0001912000000000, 0.0004353700000000 ] - [ 0.0029704800000000, 0.0000698500000000, 0.0005827700000000 ] - [ 0.0009430800000000, 0.0002653700000000, 0.0000667700000000 ] - [ -0.0023869400000000, 0.0007424400000000, -0.0041755900000000 ] - [ -0.0005122700000000, 0.0001351500000000, 0.0003098200000000 ] - [ -0.0006276900000000, -0.0001498100000000, -0.0001474300000000 ] - [ -0.0006577800000000, -0.0002660900000000, 0.0001065100000000 ] - [ 0.0005318900000000, -0.0002061700000000, -0.0004482900000000 ] - [ 0.0007689100000000, -0.0001658700000000, 0.0001856400000000 ] - [ 0.0004255300000000, -0.0000334700000000, -0.0000315600000000 ] - [ 0.0007874100000000, 0.0001543200000000, 0.0001017400000000 ] - [ -0.0006687100000000, 0.0001646600000000, 0.0001606600000000 ] - [ -0.0006332200000000, 0.0001725700000000, 0.0001237300000000 ] - [ 0.0072519600000000, 0.0026950500000000, 0.0019622400000000 ] - [ -0.0009658700000000, -0.0011780500000000, -0.0002232600000000 ] - [ 0.0004016200000000, -0.0024874900000000, -0.0015223900000000 ] - [ -0.0006623400000000, 0.0000128300000000, -0.0001390700000000 ] - [ 0.0003430100000000, 0.0017050300000000, 0.0006244300000000 ] - [ -0.0006377700000000, -0.0002922100000000, -0.0007018000000000 ] - [ 0.0003530400000000, 0.0003969700000000, 0.0016880700000000 ] - [ -0.0009321900000000, 0.0011310100000000, -0.0002553000000000 ] - [ -0.0033731600000000, -0.0001273900000000, 0.0083349400000000 ] - [ -0.0002725200000000, 0.0003044500000000, -0.0011370400000000 ] - [ -0.0022582100000000, 0.0007890400000000, -0.0005579100000000 ] - [ -0.0015758400000000, 0.0006167900000000, 0.0012318000000000 ] - [ -0.0016065700000000, -0.0009452300000000, 0.0014331100000000 ] - [ -0.0007854100000000, -0.0013880200000000, -0.0001051600000000 ] - [ 0.0079837200000000, -0.0018566200000000, 0.0021753100000000 ] - [ -0.0000883600000000, -0.0004293300000000, -0.0011662800000000 ] - [ 0.0002895600000000, 0.0003611900000000, 0.0011597700000000 ] - [ -0.0001064100000000, -0.0002316600000000, 0.0004425500000000 ] - [ 0.0002397000000000, -0.0000757000000000, 0.0001206600000000 ] - [ -0.0008508000000000, -0.0002246600000000, -0.0014527400000000 ] - [ 0.0008032600000000, -0.0007966100000000, -0.0003584300000000 ] - [ -0.0010307200000000, 0.0003597400000000, -0.0013796400000000 ] - [ 0.0009489800000000, 0.0002625900000000, 0.0013157500000000 ] - [ -0.0002207200000000, 0.0003959000000000, 0.0001290700000000 ] - [ 0.1742943400000000, -0.0947479900000000, -0.0289523400000000 ] - [ -0.0010096700000000, 0.0003723400000000, -0.0010531100000000 ] - [ 0.0006591600000000, 0.0002229100000000, -0.0000639500000000 ] - [ 0.0001283300000000, 0.0003117000000000, 0.0007897100000000 ] - [ -0.0036920700000000, 0.0009613900000000, 0.0028876500000000 ] - [ -0.0000511700000000, -0.0006243100000000, 0.0006533900000000 ] - [ -0.0001339500000000, -0.0010545500000000, 0.0026198700000000 ] - [ -0.0009444800000000, -0.0003945000000000, -0.0011446800000000 ] - [ -0.0004590600000000, -0.0000102300000000, -0.0000356700000000 ] - [ -0.0007977200000000, -0.0013711100000000, 0.0000424300000000 ] - [ 0.0013672200000000, -0.0019732300000000, 0.0003048300000000 ] - [ -0.0006933200000000, 0.0002227700000000, -0.0005244800000000 ] - [ 0.0022769900000000, 0.0015324600000000, 0.0002977500000000 ] - [ -0.0005786600000000, -0.0000814300000000, -0.0004525100000000 ] - [ -0.0002301700000000, 0.0002676800000000, 0.0003025600000000 ] - [ -0.0008776800000000, 0.0020550200000000, -0.0011292300000000 ] - [ 0.0010100100000000, 0.0010038200000000, -0.0011525900000000 ] - [ 0.0001291500000000, 0.0004510600000000, -0.0009974200000000 ] - [ 0.0002464700000000, 0.0006270600000000, 0.0010265900000000 ] - [ -0.0010937700000000, 0.0010188200000000, 0.0008162100000000 ] - [ 0.0001286300000000, -0.0002075600000000, 0.0013670400000000 ] - [ -0.0010482000000000, -0.0009029300000000, 0.0007714700000000 ] - [ 0.0006236300000000, -0.0005916000000000, -0.0006368400000000 ] - [ 0.0000782200000000, -0.0001613100000000, -0.0010838900000000 ] - [ -0.0108007900000000, 0.0106335900000000, -0.0063420800000000 ] - [ -0.0003836300000000, -0.0002910900000000, 0.0003269900000000 ] - [ -0.0009355100000000, -0.0005210900000000, -0.0019875400000000 ] - [ -0.0003461400000000, -0.0003908100000000, -0.0011853400000000 ] - [ -0.0016286300000000, 0.0009933600000000, -0.0015594100000000 ] - [ -0.0013645000000000, -0.0007707900000000, -0.0014688700000000 ] - [ 0.0004482800000000, -0.0000114300000000, 0.0034491100000000 ] - [ -0.0002722400000000, 0.0002869800000000, 0.0000290800000000 ] - [ -0.0006504900000000, 0.0004049200000000, -0.0008508400000000 ] - [ -0.0006522900000000, 0.0005786800000000, -0.0009408900000000 ] - [ 0.0008154900000000, 0.0004287200000000, 0.0013410100000000 ] - [ 0.0001733600000000, 0.0003645400000000, 0.0007481300000000 ] - [ 0.0012914600000000, -0.0001048300000000, 0.0009557900000000 ] - [ 0.0001175100000000, -0.0002901300000000, 0.0008295100000000 ] - [ -0.0004246800000000, -0.0003099400000000, -0.0009455300000000 ] - [ -0.0004238900000000, -0.0000593900000000, -0.0011826400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006634100000000, 0.0003320400000000, -0.0009692300000000 ] - [ 0.0000121100000000, 0.0000279500000000, 0.0000153100000000 ] - [ -0.0005474300000000, 0.0000864000000000, 0.0001202900000000 ] - [ 0.0010062400000000, -0.0003085100000000, -0.0000309200000000 ] - [ 0.0002563100000000, -0.0002324500000000, 0.0002839400000000 ] - [ -0.0002061000000000, -0.0000694700000000, -0.0000912900000000 ] - [ 0.0004047900000000, 0.0012070100000000, 0.0003589700000000 ] - [ 0.0000673500000000, -0.0000370700000000, 0.0000003200000000 ] - [ -0.0061666000000000, -0.0070118600000000, -0.0012848200000000 ] - [ 0.0001810900000000, -0.0003857100000000, 0.0001193200000000 ] - [ 0.0010717200000000, -0.0018615700000000, -0.0005744100000000 ] - [ -0.0000599800000000, -0.0001416200000000, -0.0000017800000000 ] - [ -0.0015987100000000, 0.0003493100000000, 0.0001719500000000 ] - [ 0.0004688400000000, -0.0001502100000000, 0.0004055700000000 ] - [ -0.0022539800000000, 0.0034308500000000, 0.0062899500000000 ] - [ 0.0000857900000000, 0.0008218800000000, -0.0001395500000000 ] - [ -0.0718449200000000, 0.0782288600000000, 0.0239969500000000 ] - [ -0.0002287100000000, -0.0005003500000000, -0.0002708200000000 ] - [ -0.0003664600000000, 0.0021437900000000, -0.0003723300000000 ] - [ 0.0004413300000000, -0.0001882600000000, 0.0002112100000000 ] - [ 0.0016643900000000, 0.0005363900000000, -0.0001237900000000 ] - [ -0.0004907500000000, 0.0027097200000000, -0.0010859200000000 ] - [ 0.0008272100000000, -0.0005534700000000, -0.0040634300000000 ] - [ -0.0002506300000000, 0.0008429800000000, -0.0001713500000000 ] - [ 0.0000866800000000, -0.0026004300000000, 0.0010400900000000 ] - [ -0.0004677000000000, -0.0014914500000000, -0.0005027600000000 ] - [ 0.0009212700000000, -0.0039946400000000, 0.0002831400000000 ] - [ 0.0004745500000000, -0.0009991400000000, 0.0003601300000000 ] - [ 0.0010184100000000, -0.0027337700000000, 0.0016375100000000 ] - [ 0.0004810500000000, 0.0006345000000000, 0.0003901400000000 ] - [ -0.0010564300000000, 0.0001215200000000, -0.0016422500000000 ] - [ 0.0000378800000000, -0.0002310600000000, 0.0001528000000000 ] - [ -0.0115168400000000, 0.0184530700000000, -0.0061982000000000 ] - [ -0.0006557500000000, -0.0001453100000000, 0.0000437500000000 ] - [ 0.0006293700000000, -0.0001815400000000, -0.0001748200000000 ] - [ 0.0006604500000000, -0.0001625000000000, 0.0000444500000000 ] - [ 0.0014216300000000, 0.0007223700000000, 0.0004378100000000 ] - [ 0.0007015600000000, 0.0003217000000000, 0.0000114500000000 ] - [ -0.0006988300000000, 0.0003639900000000, -0.0004131200000000 ] - [ -0.0006554400000000, 0.0001656800000000, 0.0000511100000000 ] - [ -0.0006479200000000, -0.0002343600000000, -0.0001798500000000 ] - [ -0.0007005700000000, -0.0002815400000000, -0.0000310400000000 ] - [ 0.0007091500000000, -0.0002724300000000, 0.0000996900000000 ] - [ 0.0006626100000000, -0.0001686400000000, 0.0000112900000000 ] - [ 0.0005735800000000, -0.0005053700000000, 0.0002017300000000 ] - [ 0.0006852800000000, 0.0001417500000000, -0.0000459200000000 ] - [ -0.0007143300000000, 0.0000741200000000, 0.0000854100000000 ] - [ -0.0006402600000000, 0.0001285700000000, 0.0001363000000000 ] - [ -0.0035656000000000, 0.0079623000000000, 0.0100022900000000 ] - [ -0.0002538700000000, -0.0006833300000000, 0.0000680100000000 ] - [ 0.0020304100000000, -0.0015373200000000, 0.0009529400000000 ] - [ 0.0000276900000000, -0.0007063500000000, 0.0000400900000000 ] - [ -0.0001922400000000, 0.0006787600000000, -0.0000403500000000 ] - [ 0.0004856400000000, 0.0006213600000000, 0.0002293700000000 ] - [ -0.0011393200000000, 0.0013914100000000, 0.0015800000000000 ] - [ -0.0001853200000000, 0.0005961100000000, 0.0000921200000000 ] - [ 0.0031329300000000, -0.0065867800000000, -0.0021991900000000 ] - [ 0.0003952700000000, 0.0005147000000000, -0.0009618300000000 ] - [ -0.0006828100000000, -0.0002059700000000, 0.0003708900000000 ] - [ -0.0003188200000000, 0.0000733000000000, 0.0010350000000000 ] - [ -0.0009773900000000, -0.0009920400000000, 0.0012503200000000 ] - [ -0.0006646100000000, -0.0018585700000000, 0.0006624500000000 ] - [ 0.0037033400000000, -0.0063772800000000, 0.0084114300000000 ] - [ 0.0005130900000000, -0.0007509200000000, -0.0009539900000000 ] - [ -0.0006278300000000, 0.0010181000000000, 0.0005638000000000 ] - [ 0.0003466600000000, -0.0000874800000000, 0.0008769900000000 ] - [ -0.0004671700000000, 0.0005147900000000, -0.0006005400000000 ] - [ -0.0003574900000000, -0.0001428100000000, -0.0008631300000000 ] - [ -0.0000937000000000, 0.0020297500000000, -0.0020700700000000 ] - [ -0.0005213300000000, 0.0003260500000000, -0.0009021000000000 ] - [ 0.0009621600000000, 0.0009222100000000, 0.0025568800000000 ] - [ 0.0001774700000000, 0.0003487100000000, 0.0005622200000000 ] - [ 0.0939425700000000, -0.0937312400000000, -0.0349237100000000 ] - [ -0.0005110600000000, 0.0002937300000000, -0.0009426100000000 ] - [ 0.0003616400000000, -0.0003970500000000, 0.0010124500000000 ] - [ 0.0004476700000000, 0.0002271600000000, 0.0008998000000000 ] - [ -0.0008295600000000, -0.0007609900000000, 0.0011772600000000 ] - [ 0.0007576200000000, -0.0010216500000000, 0.0009570900000000 ] - [ -0.0012080700000000, -0.0008311100000000, -0.0000378400000000 ] - [ -0.0005303600000000, -0.0004029900000000, -0.0009477900000000 ] - [ -0.0004862600000000, -0.0001001600000000, -0.0001098300000000 ] - [ 0.0002512200000000, -0.0001206800000000, 0.0002408800000000 ] - [ 0.0006534900000000, 0.0007749300000000, -0.0011926600000000 ] - [ -0.0000031900000000, -0.0004050700000000, -0.0001975800000000 ] - [ 0.0000770700000000, 0.0013968800000000, -0.0008962800000000 ] - [ 0.0001081400000000, 0.0004959400000000, -0.0001338600000000 ] - [ 0.0001359100000000, 0.0003566900000000, 0.0004154800000000 ] - [ -0.0005665200000000, 0.0012232400000000, -0.0005723600000000 ] - [ 0.0014258500000000, 0.0020689500000000, -0.0013643400000000 ] - [ 0.0005596800000000, 0.0008738000000000, -0.0010103900000000 ] - [ -0.0011423400000000, 0.0032737600000000, 0.0011012400000000 ] - [ -0.0006186500000000, 0.0007829800000000, 0.0009527800000000 ] - [ -0.0001869600000000, 0.0006418200000000, 0.0005649300000000 ] - [ -0.0005231800000000, -0.0005709600000000, 0.0009076200000000 ] - [ 0.0002816300000000, 0.0000280600000000, -0.0004869800000000 ] - [ 0.0003648100000000, -0.0002800700000000, -0.0009186300000000 ] - [ -0.0107638000000000, -0.0000163200000000, -0.0041474400000000 ] - [ 0.0003113000000000, -0.0003572400000000, 0.0008683100000000 ] - [ -0.0002381200000000, -0.0006250700000000, -0.0005823900000000 ] - [ -0.0001175700000000, -0.0008377600000000, -0.0011650900000000 ] - [ -0.0007174500000000, 0.0003507200000000, -0.0011129700000000 ] - [ 0.0017667400000000, -0.0005916200000000, -0.0001888800000000 ] - [ 0.0007391200000000, 0.0005010300000000, 0.0019712700000000 ] - [ 0.0002429900000000, 0.0001703000000000, 0.0006790000000000 ] - [ -0.0007112700000000, 0.0007496800000000, -0.0009397000000000 ] - [ -0.0005409600000000, 0.0007482100000000, -0.0008068100000000 ] - [ 0.0005635200000000, 0.0011495500000000, 0.0007560400000000 ] - [ 0.0005036900000000, 0.0004206900000000, 0.0008756500000000 ] - [ 0.0002444300000000, 0.0014364600000000, 0.0010269100000000 ] - [ 0.0004276400000000, -0.0002823400000000, 0.0009466700000000 ] - [ -0.0001990300000000, -0.0000526000000000, -0.0008289400000000 ] - [ -0.0004452800000000, -0.0000501100000000, -0.0011028300000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006560700000000, -0.0003272800000000, 0.0009632600000000 ] - [ -0.0000141400000000, -0.0000291500000000, -0.0000152900000000 ] - [ 0.0005461900000000, -0.0000849800000000, -0.0001194600000000 ] - [ -0.0010082400000000, 0.0003090500000000, 0.0000312100000000 ] - [ -0.0002560900000000, 0.0002297300000000, -0.0002851700000000 ] - [ 0.0002028600000000, 0.0000659400000000, 0.0000910600000000 ] - [ -0.0004895000000000, -0.0015118500000000, -0.0004290600000000 ] - [ -0.0000679100000000, 0.0000362600000000, -0.0000004500000000 ] - [ 0.0061265500000000, 0.0064269200000000, 0.0012742400000000 ] - [ -0.0001794800000000, -0.0001622900000000, -0.0001200100000000 ] - [ -0.0010646600000000, 0.0023938800000000, 0.0005791200000000 ] - [ 0.0000563000000000, 0.0006911800000000, 0.0000027200000000 ] - [ 0.0016109600000000, -0.0009054200000000, -0.0001928200000000 ] - [ -0.0004757200000000, -0.0004025900000000, -0.0004032500000000 ] - [ 0.0022250100000000, -0.0028299500000000, -0.0062832300000000 ] - [ -0.0000900500000000, -0.0002714300000000, 0.0001349900000000 ] - [ 0.0688942000000000, -0.0792170600000000, -0.0231969700000000 ] - [ -0.0005254700000000, -0.0009717100000000, -0.0003016100000000 ] - [ 0.0010872800000000, -0.0036095400000000, 0.0009393500000000 ] - [ 0.0002885800000000, -0.0012855000000000, 0.0003479300000000 ] - [ -0.0009266100000000, 0.0009345700000000, 0.0006932000000000 ] - [ 0.0012223000000000, -0.0012425700000000, 0.0016683000000000 ] - [ -0.0014685700000000, 0.0019238600000000, 0.0034353500000000 ] - [ -0.0004953700000000, 0.0006241300000000, -0.0003985400000000 ] - [ -0.0008251700000000, 0.0011202100000000, -0.0016129900000000 ] - [ -0.0002776900000000, 0.0000187500000000, -0.0000684000000000 ] - [ -0.0001800900000000, 0.0025080600000000, 0.0002780300000000 ] - [ 0.0002801200000000, -0.0004634300000000, 0.0002030400000000 ] - [ -0.0002811200000000, 0.0042086100000000, -0.0010387200000000 ] - [ 0.0002615600000000, 0.0008367900000000, 0.0001780000000000 ] - [ 0.0003192100000000, 0.0013513100000000, 0.0010605000000000 ] - [ -0.0007719200000000, 0.0017119700000000, -0.0007263600000000 ] - [ 0.0105738800000000, -0.0193890200000000, 0.0087156700000000 ] - [ -0.0006802900000000, -0.0001709300000000, 0.0000029300000000 ] - [ 0.0007085800000000, -0.0001338500000000, 0.0001206900000000 ] - [ 0.0006751200000000, -0.0001530800000000, -0.0000907800000000 ] - [ -0.0000845000000000, -0.0004106700000000, -0.0004854200000000 ] - [ 0.0006348400000000, -0.0000085300000000, -0.0000617500000000 ] - [ -0.0006332200000000, -0.0000484000000000, 0.0004504400000000 ] - [ -0.0006811300000000, 0.0001479000000000, -0.0000030500000000 ] - [ -0.0006883500000000, -0.0000815500000000, 0.0002318400000000 ] - [ -0.0006345400000000, -0.0000335200000000, 0.0000801300000000 ] - [ 0.0006279200000000, -0.0000440500000000, -0.0001451900000000 ] - [ 0.0006733300000000, -0.0001471900000000, -0.0000606800000000 ] - [ 0.0007646600000000, 0.0008204400000000, -0.0002515300000000 ] - [ 0.0006509100000000, 0.0001714000000000, -0.0000021800000000 ] - [ -0.0006225800000000, 0.0002395500000000, -0.0000376700000000 ] - [ -0.0006957700000000, 0.0001847100000000, -0.0000874000000000 ] - [ 0.0031636500000000, -0.0088710700000000, -0.0095812000000000 ] - [ -0.0000499800000000, -0.0004268100000000, 0.0001710200000000 ] - [ -0.0017122800000000, 0.0004186700000000, -0.0011892200000000 ] - [ 0.0002813700000000, -0.0004096600000000, -0.0002755200000000 ] - [ 0.0004967300000000, 0.0004347600000000, -0.0001983400000000 ] - [ -0.0001776400000000, 0.0004933000000000, -0.0004677700000000 ] - [ 0.0008155100000000, -0.0002485800000000, -0.0013498800000000 ] - [ -0.0001149500000000, 0.0005029600000000, 0.0001541900000000 ] - [ -0.0021986200000000, 0.0078169900000000, 0.0003824600000000 ] - [ 0.0006696700000000, 0.0007968000000000, -0.0009221800000000 ] - [ -0.0003780500000000, 0.0015145300000000, 0.0015124800000000 ] - [ -0.0007448200000000, 0.0012391000000000, 0.0008536400000000 ] - [ -0.0000880700000000, -0.0003230100000000, 0.0006396600000000 ] - [ -0.0003896800000000, 0.0005462200000000, 0.0012181600000000 ] - [ -0.0026168500000000, 0.0051507500000000, -0.0099924500000000 ] - [ 0.0005470800000000, -0.0005564200000000, -0.0009215400000000 ] - [ 0.0013216900000000, -0.0014784600000000, 0.0011242600000000 ] - [ 0.0003395900000000, -0.0003732900000000, 0.0008114400000000 ] - [ -0.0002266500000000, -0.0009752700000000, -0.0010911000000000 ] - [ -0.0003355500000000, -0.0003211400000000, -0.0008360300000000 ] - [ -0.0005945500000000, -0.0015590400000000, 0.0003635700000000 ] - [ -0.0001704700000000, 0.0001353000000000, -0.0007915300000000 ] - [ -0.0002707200000000, -0.0004595800000000, -0.0008527200000000 ] - [ 0.0005121000000000, 0.0001098300000000, 0.0011313500000000 ] - [ -0.0926619700000000, 0.0948294500000000, 0.0288270100000000 ] - [ -0.0004519400000000, 0.0003937300000000, -0.0009137600000000 ] - [ 0.0006055600000000, 0.0010827000000000, 0.0008483000000000 ] - [ 0.0005145500000000, 0.0004601400000000, 0.0009510600000000 ] - [ 0.0017908700000000, 0.0000735100000000, 0.0006790500000000 ] - [ 0.0002058400000000, 0.0003322500000000, 0.0008953100000000 ] - [ 0.0002227000000000, 0.0001404400000000, -0.0018017600000000 ] - [ -0.0004282100000000, -0.0002855000000000, -0.0009103700000000 ] - [ 0.0001856900000000, -0.0010057100000000, 0.0003496500000000 ] - [ -0.0005542900000000, -0.0009794700000000, 0.0000054000000000 ] - [ -0.0003553500000000, -0.0018768700000000, 0.0009562900000000 ] - [ 0.0003146100000000, -0.0007188000000000, -0.0000341000000000 ] - [ 0.0002171400000000, -0.0002988900000000, 0.0006455900000000 ] - [ 0.0001982100000000, 0.0006140400000000, -0.0001034800000000 ] - [ -0.0004380900000000, 0.0007513600000000, -0.0001739000000000 ] - [ 0.0002665100000000, -0.0001220500000000, 0.0008152400000000 ] - [ -0.0003569200000000, -0.0007541200000000, -0.0005152500000000 ] - [ 0.0004980400000000, 0.0004306000000000, -0.0008653100000000 ] - [ 0.0000733200000000, -0.0019543400000000, 0.0007914900000000 ] - [ -0.0004497500000000, 0.0005347100000000, 0.0009410800000000 ] - [ -0.0008744800000000, -0.0019521100000000, 0.0013144100000000 ] - [ -0.0005387700000000, -0.0007418300000000, 0.0009758300000000 ] - [ 0.0007823800000000, -0.0013383900000000, -0.0013952000000000 ] - [ 0.0006991000000000, -0.0010350400000000, -0.0009667400000000 ] - [ 0.0113109600000000, -0.0004776100000000, 0.0057805600000000 ] - [ 0.0003849300000000, -0.0001078700000000, 0.0008301300000000 ] - [ -0.0004477300000000, 0.0001617800000000, -0.0011072200000000 ] - [ -0.0005652500000000, 0.0003703300000000, -0.0005167900000000 ] - [ 0.0000275300000000, 0.0001115400000000, -0.0005809800000000 ] - [ -0.0024657100000000, 0.0010550500000000, -0.0015102200000000 ] - [ -0.0000499500000000, -0.0000183200000000, -0.0002343200000000 ] - [ 0.0004467500000000, 0.0002893800000000, 0.0010102300000000 ] - [ -0.0002531100000000, -0.0000595200000000, -0.0009171400000000 ] - [ -0.0004200800000000, -0.0000627700000000, -0.0010498600000000 ] - [ 0.0003968900000000, -0.0004608200000000, 0.0010960600000000 ] - [ 0.0004661900000000, 0.0002707300000000, 0.0009761600000000 ] - [ 0.0007176300000000, -0.0021370800000000, 0.0008196400000000 ] - [ 0.0005374700000000, -0.0004088700000000, 0.0009059000000000 ] - [ -0.0007656300000000, -0.0006399400000000, -0.0010242400000000 ] - [ -0.0005202300000000, -0.0006423800000000, -0.0007505100000000 ]- atom: 73 displacement: [ -0.0034831139475240, 0.0000000000000000, 0.0093737888406217 ] forces: - [ 0.0011131100000000, -0.0000403600000000, -0.0024270200000000 ] - [ -0.0000928700000000, 0.0000072200000000, 0.0000036400000000 ] - [ 0.0004313900000000, 0.0005613300000000, 0.0002849200000000 ] - [ 0.0005272000000000, -0.0001557900000000, 0.0002758400000000 ] - [ -0.0001253900000000, 0.0000781000000000, -0.0002755900000000 ] - [ -0.0003678400000000, -0.0002386500000000, -0.0002716500000000 ] - [ -0.0011271800000000, -0.0008798500000000, 0.0019682600000000 ] - [ 0.0001289000000000, -0.0000486700000000, -0.0000016700000000 ] - [ -0.0077524700000000, -0.0065651400000000, 0.0005515800000000 ] - [ 0.0001785600000000, -0.0001333200000000, -0.0001223800000000 ] - [ 0.0021029600000000, -0.0024565500000000, -0.0006833300000000 ] - [ -0.0001306900000000, 0.0002110400000000, 0.0001935400000000 ] - [ 0.0076804100000000, 0.0076854800000000, -0.0014034000000000 ] - [ -0.0000844600000000, -0.0002847500000000, 0.0007262000000000 ] - [ -0.0084496300000000, 0.0079278800000000, 0.0029972800000000 ] - [ 0.0002100900000000, 0.0007667600000000, -0.0005097400000000 ] - [ -0.0906378400000000, 0.0538780500000000, 0.0717590100000000 ] - [ -0.0002151700000000, -0.0006219700000000, -0.0002005800000000 ] - [ -0.0027055900000000, 0.0000694200000000, 0.0003734300000000 ] - [ 0.0008024900000000, -0.0016299800000000, -0.0025969000000000 ] - [ 0.0030669100000000, -0.0002530800000000, -0.0010717500000000 ] - [ -0.0002882200000000, 0.0001258800000000, 0.0024794500000000 ] - [ 0.0139716400000000, -0.0120684600000000, -0.0159350400000000 ] - [ -0.0004041700000000, 0.0007549500000000, -0.0002906900000000 ] - [ -0.0004256000000000, -0.0017981500000000, 0.0012560400000000 ] - [ 0.0000453100000000, -0.0004036500000000, 0.0000580000000000 ] - [ 0.0005917600000000, -0.0014258700000000, -0.0020374100000000 ] - [ 0.0003539000000000, -0.0008956500000000, 0.0003171700000000 ] - [ 0.0007355000000000, 0.0018256800000000, 0.0023913300000000 ] - [ 0.0004032900000000, 0.0006939700000000, 0.0002960400000000 ] - [ -0.0009519800000000, 0.0002783000000000, -0.0021018000000000 ] - [ -0.0005876600000000, 0.0010715800000000, -0.0005184900000000 ] - [ 0.0097414300000000, -0.0117304500000000, 0.2272716900000000 ] - [ -0.0006470000000000, -0.0001521000000000, 0.0000088400000000 ] - [ 0.0008634400000000, 0.0000128200000000, -0.0012483800000000 ] - [ 0.0004697300000000, -0.0001255000000000, -0.0003189000000000 ] - [ 0.0018635700000000, 0.0003434800000000, 0.0014862900000000 ] - [ 0.0008209600000000, 0.0002039800000000, 0.0003424800000000 ] - [ -0.0026191800000000, 0.0010911000000000, -0.0083444700000000 ] - [ -0.0006796600000000, 0.0001607000000000, 0.0000597400000000 ] - [ -0.0006318600000000, -0.0001870100000000, -0.0000751100000000 ] - [ -0.0006633300000000, -0.0001729600000000, 0.0002802800000000 ] - [ 0.0006469900000000, -0.0002864100000000, -0.0006772200000000 ] - [ 0.0006475700000000, -0.0001599900000000, -0.0000078200000000 ] - [ 0.0006844400000000, -0.0002065000000000, 0.0009298000000000 ] - [ 0.0006792500000000, 0.0001498900000000, -0.0000442900000000 ] - [ -0.0007545000000000, 0.0001073300000000, -0.0000102000000000 ] - [ -0.0006469800000000, 0.0001507800000000, -0.0001857400000000 ] - [ -0.0005661000000000, 0.0172878000000000, 0.0052081800000000 ] - [ -0.0002100500000000, -0.0006441600000000, 0.0000848500000000 ] - [ 0.0020887300000000, -0.0012018600000000, -0.0002108900000000 ] - [ 0.0001554500000000, -0.0005764200000000, 0.0004789200000000 ] - [ -0.0004448700000000, 0.0009794100000000, 0.0002848400000000 ] - [ 0.0002690700000000, 0.0006892300000000, -0.0005006800000000 ] - [ -0.0031864300000000, 0.0047838300000000, 0.0012808300000000 ] - [ -0.0001560900000000, 0.0005736700000000, 0.0001078900000000 ] - [ -0.0216184800000000, -0.0033942600000000, 0.0137620600000000 ] - [ 0.0004939400000000, 0.0005840300000000, -0.0010143100000000 ] - [ -0.0001499600000000, 0.0000156800000000, -0.0003371400000000 ] - [ -0.0024634300000000, 0.0010509000000000, 0.0015656200000000 ] - [ -0.0013122700000000, -0.0011645800000000, 0.0022525500000000 ] - [ 0.0011730200000000, -0.0003662200000000, 0.0001529800000000 ] - [ 0.0102600900000000, 0.0075455200000000, 0.0534213400000000 ] - [ 0.0005096000000000, -0.0007237800000000, -0.0008962700000000 ] - [ -0.0000302000000000, 0.0004708800000000, 0.0000574300000000 ] - [ 0.0002212400000000, -0.0002251500000000, 0.0005829500000000 ] - [ -0.0004388300000000, 0.0001675500000000, 0.0007040500000000 ] - [ -0.0003153700000000, -0.0001961300000000, -0.0008854200000000 ] - [ 0.0000921800000000, 0.0000923700000000, -0.0030812200000000 ] - [ -0.0004208100000000, 0.0002429500000000, -0.0008331500000000 ] - [ 0.0009840500000000, 0.0008301300000000, 0.0026463700000000 ] - [ 0.0003989600000000, 0.0002013300000000, 0.0009983900000000 ] - [ 0.0909457900000000, -0.0634548200000000, -0.3619236500000000 ] - [ -0.0005617900000000, 0.0003444300000000, -0.0009222600000000 ] - [ 0.0014665800000000, 0.0002283000000000, 0.0023852700000000 ] - [ 0.0004871400000000, 0.0003558200000000, 0.0015209900000000 ] - [ -0.0027949600000000, 0.0003404400000000, 0.0016268600000000 ] - [ 0.0005661500000000, -0.0004119300000000, 0.0003521400000000 ] - [ -0.0037570800000000, -0.0014193200000000, 0.0072295900000000 ] - [ -0.0004346100000000, -0.0003435400000000, -0.0009599700000000 ] - [ -0.0000256700000000, -0.0001763700000000, -0.0001982300000000 ] - [ -0.0011609200000000, -0.0014799800000000, 0.0000473600000000 ] - [ 0.0000974500000000, -0.0015907600000000, 0.0003887400000000 ] - [ 0.0000945200000000, -0.0004554800000000, -0.0001924500000000 ] - [ -0.0000070000000000, -0.0014842200000000, -0.0004231900000000 ] - [ 0.0001442100000000, 0.0005302200000000, -0.0000810400000000 ] - [ 0.0000127100000000, 0.0003380000000000, 0.0006167300000000 ] - [ 0.0007100200000000, -0.0002393200000000, 0.0000520800000000 ] - [ 0.0015796700000000, 0.0019037700000000, -0.0015333300000000 ] - [ 0.0003018800000000, 0.0004077300000000, -0.0007845500000000 ] - [ -0.0007412000000000, 0.0026248800000000, 0.0010099500000000 ] - [ -0.0005711100000000, 0.0007001900000000, 0.0009762200000000 ] - [ -0.0006325700000000, -0.0003619600000000, 0.0010652300000000 ] - [ -0.0005086100000000, -0.0006358300000000, 0.0009169500000000 ] - [ 0.0000860200000000, 0.0000575800000000, -0.0003414400000000 ] - [ 0.0006639700000000, -0.0008419400000000, -0.0011366600000000 ] - [ 0.0017729100000000, 0.0000132700000000, -0.0095578000000000 ] - [ 0.0002071700000000, -0.0003204700000000, 0.0009007300000000 ] - [ 0.0001331500000000, -0.0002881200000000, -0.0004226300000000 ] - [ 0.0003686300000000, -0.0009748800000000, 0.0018432700000000 ] - [ -0.0011767100000000, 0.0006460800000000, -0.0014314100000000 ] - [ -0.0004427500000000, -0.0000480000000000, -0.0027174600000000 ] - [ -0.0004566100000000, 0.0027188000000000, 0.0102096300000000 ] - [ 0.0004044100000000, 0.0002136900000000, 0.0007412900000000 ] - [ -0.0005288000000000, 0.0004778900000000, -0.0010980100000000 ] - [ -0.0006182600000000, 0.0004171300000000, -0.0011283500000000 ] - [ 0.0002118800000000, 0.0005343500000000, 0.0017860200000000 ] - [ 0.0005503700000000, 0.0004033200000000, 0.0008883800000000 ] - [ 0.0007498400000000, -0.0001668900000000, -0.0000042300000000 ] - [ 0.0004503700000000, -0.0003085600000000, 0.0009613300000000 ] - [ -0.0002359300000000, -0.0001686800000000, -0.0006837800000000 ] - [ -0.0004552100000000, -0.0003424400000000, -0.0007598000000000 ]- atom: 73 displacement: [ 0.0034831139475240, 0.0000000000000000, -0.0093737888406217 ] forces: - [ -0.0011062900000000, 0.0000401000000000, 0.0024222900000000 ] - [ 0.0000890700000000, -0.0000076200000000, -0.0000037400000000 ] - [ -0.0004375500000000, -0.0005674300000000, -0.0002863300000000 ] - [ -0.0005366700000000, 0.0001605300000000, -0.0002742100000000 ] - [ 0.0001245100000000, -0.0000767200000000, 0.0002757400000000 ] - [ 0.0003639200000000, 0.0002359800000000, 0.0002696600000000 ] - [ 0.0011484700000000, 0.0009076900000000, -0.0019566100000000 ] - [ -0.0001325900000000, 0.0000495400000000, 0.0000018500000000 ] - [ 0.0077474700000000, 0.0060115400000000, -0.0005478700000000 ] - [ -0.0001815500000000, -0.0004061700000000, 0.0001133600000000 ] - [ -0.0020884200000000, 0.0029991900000000, 0.0006921200000000 ] - [ 0.0001237200000000, 0.0003311400000000, -0.0002005900000000 ] - [ -0.0076315100000000, -0.0081887900000000, 0.0014030300000000 ] - [ 0.0000767700000000, -0.0002634200000000, -0.0007367300000000 ] - [ 0.0084354500000000, -0.0073243300000000, -0.0030421800000000 ] - [ -0.0002171200000000, -0.0002286200000000, 0.0005044000000000 ] - [ 0.0867075500000000, -0.0529325800000000, -0.0715765400000000 ] - [ -0.0005458100000000, -0.0008445600000000, -0.0003714100000000 ] - [ 0.0034326600000000, -0.0015445100000000, 0.0002005700000000 ] - [ -0.0000684000000000, 0.0001556000000000, 0.0031411200000000 ] - [ -0.0023574000000000, 0.0017474200000000, 0.0016644100000000 ] - [ 0.0010150800000000, 0.0013263000000000, -0.0019015300000000 ] - [ -0.0145661700000000, 0.0134053300000000, 0.0152736000000000 ] - [ -0.0003537600000000, 0.0007151300000000, -0.0002793000000000 ] - [ -0.0003180300000000, 0.0003353400000000, -0.0018222300000000 ] - [ -0.0007822900000000, -0.0010633300000000, -0.0006260500000000 ] - [ 0.0001470200000000, -0.0000455200000000, 0.0026074800000000 ] - [ 0.0003853600000000, -0.0005646600000000, 0.0002452700000000 ] - [ 0.0000178500000000, -0.0003468600000000, -0.0018018900000000 ] - [ 0.0003354000000000, 0.0007713300000000, 0.0002704100000000 ] - [ 0.0002178300000000, 0.0011918100000000, 0.0015277200000000 ] - [ -0.0001676200000000, 0.0004037000000000, -0.0000560900000000 ] - [ -0.0143028200000000, 0.0116291300000000, -0.2462956600000000 ] - [ -0.0006906600000000, -0.0001623800000000, 0.0000364300000000 ] - [ 0.0004755300000000, -0.0003271000000000, 0.0011998400000000 ] - [ 0.0008646800000000, -0.0001881300000000, 0.0002695100000000 ] - [ -0.0005438900000000, -0.0000322700000000, -0.0015472900000000 ] - [ 0.0005138000000000, 0.0001101700000000, -0.0003951300000000 ] - [ 0.0012693500000000, -0.0007745500000000, 0.0083344800000000 ] - [ -0.0006580600000000, 0.0001543100000000, -0.0000138300000000 ] - [ -0.0007053300000000, -0.0001272900000000, 0.0001211000000000 ] - [ -0.0006728900000000, -0.0001410800000000, -0.0002296100000000 ] - [ 0.0006894900000000, -0.0000284000000000, 0.0006286800000000 ] - [ 0.0006881400000000, -0.0001536200000000, -0.0000326400000000 ] - [ 0.0006530700000000, 0.0005217800000000, -0.0009765700000000 ] - [ 0.0006553700000000, 0.0001651600000000, -0.0000061400000000 ] - [ -0.0005817800000000, 0.0002073500000000, 0.0000583400000000 ] - [ -0.0006895600000000, 0.0001635600000000, 0.0002319000000000 ] - [ 0.0002352700000000, -0.0181686700000000, -0.0049491300000000 ] - [ -0.0000911200000000, -0.0004833000000000, 0.0001460500000000 ] - [ -0.0017874400000000, 0.0000739900000000, -0.0000194700000000 ] - [ 0.0001504900000000, -0.0005430500000000, -0.0007126100000000 ] - [ 0.0007460700000000, 0.0001359700000000, -0.0005217800000000 ] - [ 0.0000356700000000, 0.0004373800000000, 0.0002691700000000 ] - [ 0.0028543800000000, -0.0036279800000000, -0.0010650100000000 ] - [ -0.0001407500000000, 0.0005418700000000, 0.0001319100000000 ] - [ 0.0221870000000000, 0.0046438800000000, -0.0153525800000000 ] - [ 0.0005822200000000, 0.0007388700000000, -0.0008786900000000 ] - [ -0.0009173300000000, 0.0013019200000000, 0.0022359300000000 ] - [ 0.0013864200000000, 0.0002715100000000, 0.0003289800000000 ] - [ 0.0002538700000000, -0.0001515500000000, -0.0003681000000000 ] - [ -0.0022221600000000, -0.0009375700000000, 0.0017383700000000 ] - [ -0.0093721000000000, -0.0087879400000000, -0.0553701400000000 ] - [ 0.0005619400000000, -0.0005938900000000, -0.0009975600000000 ] - [ 0.0007315500000000, -0.0009469200000000, 0.0016375800000000 ] - [ 0.0004818700000000, -0.0002472300000000, 0.0011159100000000 ] - [ -0.0002694500000000, -0.0006409700000000, -0.0024060200000000 ] - [ -0.0003865700000000, -0.0002755700000000, -0.0008120900000000 ] - [ -0.0008003500000000, 0.0003860900000000, 0.0013737900000000 ] - [ -0.0002792000000000, 0.0002295000000000, -0.0008609900000000 ] - [ -0.0002780500000000, -0.0003541500000000, -0.0009423700000000 ] - [ 0.0003130800000000, 0.0002720100000000, 0.0007154800000000 ] - [ -0.0849203700000000, 0.0613010500000000, 0.3782279600000000 ] - [ -0.0004026700000000, 0.0003443700000000, -0.0009371700000000 ] - [ -0.0004955500000000, 0.0004622400000000, -0.0005138600000000 ] - [ 0.0004721000000000, 0.0003281200000000, 0.0003454400000000 ] - [ 0.0038043000000000, -0.0010360900000000, 0.0002115100000000 ] - [ 0.0004042300000000, -0.0002756700000000, 0.0015148800000000 ] - [ 0.0027787400000000, 0.0007333500000000, -0.0090367200000000 ] - [ -0.0005253100000000, -0.0003426700000000, -0.0009023200000000 ] - [ -0.0002724000000000, -0.0009448500000000, 0.0004303700000000 ] - [ 0.0008511300000000, 0.0003470700000000, 0.0001773700000000 ] - [ 0.0002017100000000, 0.0004647900000000, -0.0006171500000000 ] - [ 0.0002121800000000, -0.0006743500000000, -0.0000322600000000 ] - [ 0.0002899200000000, 0.0025905400000000, 0.0001857100000000 ] - [ 0.0001601500000000, 0.0005902300000000, -0.0001503700000000 ] - [ -0.0003148400000000, 0.0007842000000000, -0.0003821100000000 ] - [ -0.0010044300000000, 0.0013531900000000, 0.0001848000000000 ] - [ -0.0005121900000000, -0.0005854500000000, -0.0003545000000000 ] - [ 0.0007679000000000, 0.0009088400000000, -0.0011058900000000 ] - [ -0.0003322000000000, -0.0013045900000000, 0.0008755900000000 ] - [ -0.0004927600000000, 0.0006154100000000, 0.0009106800000000 ] - [ -0.0004411600000000, -0.0009573500000000, 0.0008246900000000 ] - [ -0.0005524000000000, -0.0006749200000000, 0.0009715700000000 ] - [ 0.0009791900000000, -0.0013711400000000, -0.0015475600000000 ] - [ 0.0004127800000000, -0.0004858100000000, -0.0007593200000000 ] - [ -0.0010370400000000, -0.0005176400000000, 0.0112224400000000 ] - [ 0.0005089400000000, -0.0001577600000000, 0.0008117100000000 ] - [ -0.0008339300000000, -0.0001836500000000, -0.0012749400000000 ] - [ -0.0010635900000000, 0.0004969900000000, -0.0035150500000000 ] - [ 0.0004841500000000, -0.0001791900000000, -0.0002626800000000 ] - [ -0.0002555400000000, 0.0005285000000000, 0.0010071300000000 ] - [ 0.0011467500000000, -0.0022316300000000, -0.0084631700000000 ] - [ 0.0003021800000000, 0.0002613600000000, 0.0009621600000000 ] - [ -0.0004293200000000, 0.0002074000000000, -0.0007629900000000 ] - [ -0.0003500200000000, 0.0002722100000000, -0.0007375300000000 ] - [ 0.0007505800000000, 0.0001537900000000, 0.0000778700000000 ] - [ 0.0004071800000000, 0.0002829300000000, 0.0009673900000000 ] - [ 0.0002148900000000, -0.0005251900000000, 0.0018655700000000 ] - [ 0.0005160200000000, -0.0003792800000000, 0.0009075400000000 ] - [ -0.0007298800000000, -0.0005200700000000, -0.0011799900000000 ] - [ -0.0005161300000000, -0.0003526500000000, -0.0010965200000000 ]