# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6baa63d4-d0ab-4e64-a34f-8c6040165504/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 AlAs(H2O3)2 / Pbca (61) / materials id 542678](https://mdr.nims.go.jp/datasets/f2d65ac2-918b-4c2a-85f5-610046e0cc05) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.725191219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.747309000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.071272740000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.150076200000000, 0.182991480000000, 0.126970260000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.650076200000000, 0.317008520000000, 0.873029740000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.849923800000000, 0.682991480000000, 0.373029740000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.349923800000000, 0.817008520000000, 0.626970260000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.849923800000000, 0.817008520000000, 0.873029740000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.349923800000000, 0.682991480000000, 0.126970260000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.150076200000000, 0.317008520000000, 0.626970260000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.650076200000000, 0.182991480000000, 0.373029740000000 ] mass: 26.981539 - symbol: As # 9 coordinates: [ 0.033915340000000, 0.865411550000000, 0.151477440000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.533915340000000, 0.634588450000000, 0.848522560000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.966084660000000, 0.365411550000000, 0.348522560000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.466084660000000, 0.134588450000000, 0.651477440000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.966084660000000, 0.134588450000000, 0.848522560000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.466084660000000, 0.365411550000000, 0.151477440000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.033915340000000, 0.634588450000000, 0.651477440000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.533915340000000, 0.865411550000000, 0.348522560000000 ] mass: 74.921600 - symbol: O # 17 coordinates: [ 0.003863660000000, 0.036774750000000, 0.140030020000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.503863660000000, 0.463225250000000, 0.859969980000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.996136340000000, 0.536774750000000, 0.359969980000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.496136340000000, 0.963225250000000, 0.640030020000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.996136340000000, 0.963225250000000, 0.859969980000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.496136340000000, 0.536774750000000, 0.140030020000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.003863660000000, 0.463225250000000, 0.640030020000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.503863660000000, 0.036774750000000, 0.359969980000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.000426010000000, 0.804242390000000, 0.305058520000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.500426010000000, 0.695757610000000, 0.694941480000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.999573990000000, 0.304242390000000, 0.194941480000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.499573990000000, 0.195757610000000, 0.805058520000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.999573990000000, 0.195757610000000, 0.694941480000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.499573990000000, 0.304242390000000, 0.305058520000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.000426010000000, 0.695757610000000, 0.805058520000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.500426010000000, 0.804242390000000, 0.194941480000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.219601600000000, 0.837730570000000, 0.108943410000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.719601600000000, 0.662269430000000, 0.891056590000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.780398400000000, 0.337730570000000, 0.391056590000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.280398400000000, 0.162269430000000, 0.608943410000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.780398400000000, 0.162269430000000, 0.891056590000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.280398400000000, 0.337730570000000, 0.108943410000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.219601600000000, 0.662269430000000, 0.608943410000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.719601600000000, 0.837730570000000, 0.391056590000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.915014660000000, 0.779611250000000, 0.046738330000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.415014660000000, 0.720388750000000, 0.953261670000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.084985340000000, 0.279611250000000, 0.453261670000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.584985340000000, 0.220388750000000, 0.546738330000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.084985340000000, 0.220388750000000, 0.953261670000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.584985340000000, 0.279611250000000, 0.046738330000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.915014660000000, 0.720388750000000, 0.546738330000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.415014660000000, 0.779611250000000, 0.453261670000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.226299150000000, 0.124281030000000, 0.294058480000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.726299150000000, 0.375718970000000, 0.705941520000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.773700850000000, 0.624281030000000, 0.205941520000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.273700850000000, 0.875718970000000, 0.794058480000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.773700850000000, 0.875718970000000, 0.705941520000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.273700850000000, 0.624281030000000, 0.294058480000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.226299150000000, 0.375718970000000, 0.794058480000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.726299150000000, 0.124281030000000, 0.205941520000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.317282180000000, 0.074008310000000, 0.056150880000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.817282180000000, 0.425991690000000, 0.943849120000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.682717820000000, 0.574008310000000, 0.443849120000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.182717820000000, 0.925991690000000, 0.556150880000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.682717820000000, 0.925991690000000, 0.943849120000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.182717820000000, 0.574008310000000, 0.056150880000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.317282180000000, 0.425991690000000, 0.556150880000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.817282180000000, 0.074008310000000, 0.443849120000000 ] mass: 15.999400 - symbol: H # 65 coordinates: [ 0.181358150000000, 0.180733030000000, 0.370265450000000 ] mass: 1.007940 - symbol: H # 66 coordinates: [ 0.681358150000000, 0.319266970000000, 0.629734550000000 ] mass: 1.007940 - symbol: H # 67 coordinates: [ 0.818641850000000, 0.680733030000000, 0.129734550000000 ] mass: 1.007940 - symbol: H # 68 coordinates: [ 0.318641850000000, 0.819266970000000, 0.870265450000000 ] mass: 1.007940 - symbol: H # 69 coordinates: [ 0.818641850000000, 0.819266970000000, 0.629734550000000 ] mass: 1.007940 - symbol: H # 70 coordinates: [ 0.318641850000000, 0.680733030000000, 0.370265450000000 ] mass: 1.007940 - symbol: H # 71 coordinates: [ 0.181358150000000, 0.319266970000000, 0.870265450000000 ] mass: 1.007940 - symbol: H # 72 coordinates: [ 0.681358150000000, 0.180733030000000, 0.129734550000000 ] mass: 1.007940 - symbol: H # 73 coordinates: [ 0.336662170000000, 0.099752900000000, 0.312556140000000 ] mass: 1.007940 - symbol: H # 74 coordinates: [ 0.836662170000000, 0.400247100000000, 0.687443860000000 ] mass: 1.007940 - symbol: H # 75 coordinates: [ 0.663337830000000, 0.599752900000000, 0.187443860000000 ] mass: 1.007940 - symbol: H # 76 coordinates: [ 0.163337830000000, 0.900247100000000, 0.812556140000000 ] mass: 1.007940 - symbol: H # 77 coordinates: [ 0.663337830000000, 0.900247100000000, 0.687443860000000 ] mass: 1.007940 - symbol: H # 78 coordinates: [ 0.163337830000000, 0.599752900000000, 0.312556140000000 ] mass: 1.007940 - symbol: H # 79 coordinates: [ 0.336662170000000, 0.400247100000000, 0.812556140000000 ] mass: 1.007940 - symbol: H # 80 coordinates: [ 0.836662170000000, 0.099752900000000, 0.187443860000000 ] mass: 1.007940 - symbol: H # 81 coordinates: [ 0.362504210000000, 0.096593710000000, 0.969381110000000 ] mass: 1.007940 - symbol: H # 82 coordinates: [ 0.862504210000000, 0.403406290000000, 0.030618890000000 ] mass: 1.007940 - symbol: H # 83 coordinates: [ 0.637495790000000, 0.596593710000000, 0.530618890000000 ] mass: 1.007940 - symbol: H # 84 coordinates: [ 0.137495790000000, 0.903406290000000, 0.469381110000000 ] mass: 1.007940 - symbol: H # 85 coordinates: [ 0.637495790000000, 0.903406290000000, 0.030618890000000 ] mass: 1.007940 - symbol: H # 86 coordinates: [ 0.137495790000000, 0.596593710000000, 0.969381110000000 ] mass: 1.007940 - symbol: H # 87 coordinates: [ 0.362504210000000, 0.403406290000000, 0.469381110000000 ] mass: 1.007940 - symbol: H # 88 coordinates: [ 0.862504210000000, 0.096593710000000, 0.530618890000000 ] mass: 1.007940 - symbol: H # 89 coordinates: [ 0.294901130000000, 0.971055140000000, 0.066235120000000 ] mass: 1.007940 - symbol: H # 90 coordinates: [ 0.794901130000000, 0.528944860000000, 0.933764880000000 ] mass: 1.007940 - symbol: H # 91 coordinates: [ 0.705098870000000, 0.471055140000000, 0.433764880000000 ] mass: 1.007940 - symbol: H # 92 coordinates: [ 0.205098870000000, 0.028944860000000, 0.566235120000000 ] mass: 1.007940 - symbol: H # 93 coordinates: [ 0.705098870000000, 0.028944860000000, 0.933764880000000 ] mass: 1.007940 - symbol: H # 94 coordinates: [ 0.205098870000000, 0.471055140000000, 0.066235120000000 ] mass: 1.007940 - symbol: H # 95 coordinates: [ 0.294901130000000, 0.528944860000000, 0.566235120000000 ] mass: 1.007940 - symbol: H # 96 coordinates: [ 0.794901130000000, 0.971055140000000, 0.433764880000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.114610668670251, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102592418071490, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099292316454534 ] # c*unit_cell: lattice: - [ 8.725191219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.747309000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.071272740000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.150076200000000, 0.182991480000000, 0.126970260000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.650076200000000, 0.317008520000000, 0.873029740000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.849923800000000, 0.682991480000000, 0.373029740000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.349923800000000, 0.817008520000000, 0.626970260000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.849923800000000, 0.817008520000000, 0.873029740000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.349923800000000, 0.682991480000000, 0.126970260000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.150076200000000, 0.317008520000000, 0.626970260000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.650076200000000, 0.182991480000000, 0.373029740000000 ] mass: 26.981539 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.033915340000000, 0.865411550000000, 0.151477440000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.533915340000000, 0.634588450000000, 0.848522560000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.966084660000000, 0.365411550000000, 0.348522560000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.466084660000000, 0.134588450000000, 0.651477440000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.966084660000000, 0.134588450000000, 0.848522560000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.466084660000000, 0.365411550000000, 0.151477440000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.033915340000000, 0.634588450000000, 0.651477440000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.533915340000000, 0.865411550000000, 0.348522560000000 ] mass: 74.921600 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.003863660000000, 0.036774750000000, 0.140030020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.503863660000000, 0.463225250000000, 0.859969980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.996136340000000, 0.536774750000000, 0.359969980000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.496136340000000, 0.963225250000000, 0.640030020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.996136340000000, 0.963225250000000, 0.859969980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.496136340000000, 0.536774750000000, 0.140030020000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.003863660000000, 0.463225250000000, 0.640030020000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.503863660000000, 0.036774750000000, 0.359969980000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.000426010000000, 0.804242390000000, 0.305058520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500426010000000, 0.695757610000000, 0.694941480000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.999573990000000, 0.304242390000000, 0.194941480000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.499573990000000, 0.195757610000000, 0.805058520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.999573990000000, 0.195757610000000, 0.694941480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.499573990000000, 0.304242390000000, 0.305058520000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000426010000000, 0.695757610000000, 0.805058520000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500426010000000, 0.804242390000000, 0.194941480000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.219601600000000, 0.837730570000000, 0.108943410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.719601600000000, 0.662269430000000, 0.891056590000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.780398400000000, 0.337730570000000, 0.391056590000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.280398400000000, 0.162269430000000, 0.608943410000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.780398400000000, 0.162269430000000, 0.891056590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.280398400000000, 0.337730570000000, 0.108943410000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.219601600000000, 0.662269430000000, 0.608943410000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.719601600000000, 0.837730570000000, 0.391056590000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.915014660000000, 0.779611250000000, 0.046738330000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.415014660000000, 0.720388750000000, 0.953261670000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.084985340000000, 0.279611250000000, 0.453261670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.584985340000000, 0.220388750000000, 0.546738330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.084985340000000, 0.220388750000000, 0.953261670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.584985340000000, 0.279611250000000, 0.046738330000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.915014660000000, 0.720388750000000, 0.546738330000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.415014660000000, 0.779611250000000, 0.453261670000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.226299150000000, 0.124281030000000, 0.294058480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.726299150000000, 0.375718970000000, 0.705941520000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.773700850000000, 0.624281030000000, 0.205941520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.273700850000000, 0.875718970000000, 0.794058480000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.773700850000000, 0.875718970000000, 0.705941520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.273700850000000, 0.624281030000000, 0.294058480000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.226299150000000, 0.375718970000000, 0.794058480000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.726299150000000, 0.124281030000000, 0.205941520000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.317282180000000, 0.074008310000000, 0.056150880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.817282180000000, 0.425991690000000, 0.943849120000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.682717820000000, 0.574008310000000, 0.443849120000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.182717820000000, 0.925991690000000, 0.556150880000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.682717820000000, 0.925991690000000, 0.943849120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.182717820000000, 0.574008310000000, 0.056150880000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.317282180000000, 0.425991690000000, 0.556150880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.817282180000000, 0.074008310000000, 0.443849120000000 ] mass: 15.999400 reduced_to: 64 - symbol: H # 65 coordinates: [ 0.181358150000000, 0.180733030000000, 0.370265450000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.681358150000000, 0.319266970000000, 0.629734550000000 ] mass: 1.007940 reduced_to: 66 - symbol: H # 67 coordinates: [ 0.818641850000000, 0.680733030000000, 0.129734550000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.318641850000000, 0.819266970000000, 0.870265450000000 ] mass: 1.007940 reduced_to: 68 - symbol: H # 69 coordinates: [ 0.818641850000000, 0.819266970000000, 0.629734550000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.318641850000000, 0.680733030000000, 0.370265450000000 ] mass: 1.007940 reduced_to: 70 - symbol: H # 71 coordinates: [ 0.181358150000000, 0.319266970000000, 0.870265450000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.681358150000000, 0.180733030000000, 0.129734550000000 ] mass: 1.007940 reduced_to: 72 - symbol: H # 73 coordinates: [ 0.336662170000000, 0.099752900000000, 0.312556140000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.836662170000000, 0.400247100000000, 0.687443860000000 ] mass: 1.007940 reduced_to: 74 - symbol: H # 75 coordinates: [ 0.663337830000000, 0.599752900000000, 0.187443860000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.163337830000000, 0.900247100000000, 0.812556140000000 ] mass: 1.007940 reduced_to: 76 - symbol: H # 77 coordinates: [ 0.663337830000000, 0.900247100000000, 0.687443860000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.163337830000000, 0.599752900000000, 0.312556140000000 ] mass: 1.007940 reduced_to: 78 - symbol: H # 79 coordinates: [ 0.336662170000000, 0.400247100000000, 0.812556140000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.836662170000000, 0.099752900000000, 0.187443860000000 ] mass: 1.007940 reduced_to: 80 - symbol: H # 81 coordinates: [ 0.362504210000000, 0.096593710000000, 0.969381110000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.862504210000000, 0.403406290000000, 0.030618890000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.637495790000000, 0.596593710000000, 0.530618890000000 ] mass: 1.007940 reduced_to: 83 - symbol: H # 84 coordinates: [ 0.137495790000000, 0.903406290000000, 0.469381110000000 ] mass: 1.007940 reduced_to: 84 - symbol: H # 85 coordinates: [ 0.637495790000000, 0.903406290000000, 0.030618890000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.137495790000000, 0.596593710000000, 0.969381110000000 ] mass: 1.007940 reduced_to: 86 - symbol: H # 87 coordinates: [ 0.362504210000000, 0.403406290000000, 0.469381110000000 ] mass: 1.007940 reduced_to: 87 - symbol: H # 88 coordinates: [ 0.862504210000000, 0.096593710000000, 0.530618890000000 ] mass: 1.007940 reduced_to: 88 - symbol: H # 89 coordinates: [ 0.294901130000000, 0.971055140000000, 0.066235120000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.794901130000000, 0.528944860000000, 0.933764880000000 ] mass: 1.007940 reduced_to: 90 - symbol: H # 91 coordinates: [ 0.705098870000000, 0.471055140000000, 0.433764880000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 92 coordinates: [ 0.205098870000000, 0.028944860000000, 0.566235120000000 ] mass: 1.007940 reduced_to: 92 - symbol: H # 93 coordinates: [ 0.705098870000000, 0.028944860000000, 0.933764880000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.205098870000000, 0.471055140000000, 0.066235120000000 ] mass: 1.007940 reduced_to: 94 - symbol: H # 95 coordinates: [ 0.294901130000000, 0.528944860000000, 0.566235120000000 ] mass: 1.007940 reduced_to: 95 - symbol: H # 96 coordinates: [ 0.794901130000000, 0.971055140000000, 0.433764880000000 ] mass: 1.007940 reduced_to: 96supercell: lattice: - [ 8.725191219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.747309000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.071272740000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.150076200000000, 0.182991480000000, 0.126970260000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.650076200000000, 0.317008520000000, 0.873029740000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.849923800000000, 0.682991480000000, 0.373029740000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.349923800000000, 0.817008520000000, 0.626970260000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.849923800000000, 0.817008520000000, 0.873029740000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.349923800000000, 0.682991480000000, 0.126970260000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.150076200000000, 0.317008520000000, 0.626970260000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.650076200000000, 0.182991480000000, 0.373029740000000 ] mass: 26.981539 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.033915340000000, 0.865411550000000, 0.151477440000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.533915340000000, 0.634588450000000, 0.848522560000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.966084660000000, 0.365411550000000, 0.348522560000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.466084660000000, 0.134588450000000, 0.651477440000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.966084660000000, 0.134588450000000, 0.848522560000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.466084660000000, 0.365411550000000, 0.151477440000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.033915340000000, 0.634588450000000, 0.651477440000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.533915340000000, 0.865411550000000, 0.348522560000000 ] mass: 74.921600 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.003863660000000, 0.036774750000000, 0.140030020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.503863660000000, 0.463225250000000, 0.859969980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.996136340000000, 0.536774750000000, 0.359969980000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.496136340000000, 0.963225250000000, 0.640030020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.996136340000000, 0.963225250000000, 0.859969980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.496136340000000, 0.536774750000000, 0.140030020000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.003863660000000, 0.463225250000000, 0.640030020000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.503863660000000, 0.036774750000000, 0.359969980000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.000426010000000, 0.804242390000000, 0.305058520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500426010000000, 0.695757610000000, 0.694941480000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.999573990000000, 0.304242390000000, 0.194941480000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.499573990000000, 0.195757610000000, 0.805058520000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.999573990000000, 0.195757610000000, 0.694941480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.499573990000000, 0.304242390000000, 0.305058520000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000426010000000, 0.695757610000000, 0.805058520000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500426010000000, 0.804242390000000, 0.194941480000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.219601600000000, 0.837730570000000, 0.108943410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.719601600000000, 0.662269430000000, 0.891056590000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.780398400000000, 0.337730570000000, 0.391056590000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.280398400000000, 0.162269430000000, 0.608943410000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.780398400000000, 0.162269430000000, 0.891056590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.280398400000000, 0.337730570000000, 0.108943410000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.219601600000000, 0.662269430000000, 0.608943410000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.719601600000000, 0.837730570000000, 0.391056590000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.915014660000000, 0.779611250000000, 0.046738330000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.415014660000000, 0.720388750000000, 0.953261670000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.084985340000000, 0.279611250000000, 0.453261670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.584985340000000, 0.220388750000000, 0.546738330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.084985340000000, 0.220388750000000, 0.953261670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.584985340000000, 0.279611250000000, 0.046738330000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.915014660000000, 0.720388750000000, 0.546738330000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.415014660000000, 0.779611250000000, 0.453261670000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.226299150000000, 0.124281030000000, 0.294058480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.726299150000000, 0.375718970000000, 0.705941520000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.773700850000000, 0.624281030000000, 0.205941520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.273700850000000, 0.875718970000000, 0.794058480000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.773700850000000, 0.875718970000000, 0.705941520000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.273700850000000, 0.624281030000000, 0.294058480000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.226299150000000, 0.375718970000000, 0.794058480000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.726299150000000, 0.124281030000000, 0.205941520000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.317282180000000, 0.074008310000000, 0.056150880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.817282180000000, 0.425991690000000, 0.943849120000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.682717820000000, 0.574008310000000, 0.443849120000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.182717820000000, 0.925991690000000, 0.556150880000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.682717820000000, 0.925991690000000, 0.943849120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.182717820000000, 0.574008310000000, 0.056150880000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.317282180000000, 0.425991690000000, 0.556150880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.817282180000000, 0.074008310000000, 0.443849120000000 ] mass: 15.999400 reduced_to: 64 - symbol: H # 65 coordinates: [ 0.181358150000000, 0.180733030000000, 0.370265450000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.681358150000000, 0.319266970000000, 0.629734550000000 ] mass: 1.007940 reduced_to: 66 - symbol: H # 67 coordinates: [ 0.818641850000000, 0.680733030000000, 0.129734550000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.318641850000000, 0.819266970000000, 0.870265450000000 ] mass: 1.007940 reduced_to: 68 - symbol: H # 69 coordinates: [ 0.818641850000000, 0.819266970000000, 0.629734550000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.318641850000000, 0.680733030000000, 0.370265450000000 ] mass: 1.007940 reduced_to: 70 - symbol: H # 71 coordinates: [ 0.181358150000000, 0.319266970000000, 0.870265450000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.681358150000000, 0.180733030000000, 0.129734550000000 ] mass: 1.007940 reduced_to: 72 - symbol: H # 73 coordinates: [ 0.336662170000000, 0.099752900000000, 0.312556140000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.836662170000000, 0.400247100000000, 0.687443860000000 ] mass: 1.007940 reduced_to: 74 - symbol: H # 75 coordinates: [ 0.663337830000000, 0.599752900000000, 0.187443860000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.163337830000000, 0.900247100000000, 0.812556140000000 ] mass: 1.007940 reduced_to: 76 - symbol: H # 77 coordinates: [ 0.663337830000000, 0.900247100000000, 0.687443860000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.163337830000000, 0.599752900000000, 0.312556140000000 ] mass: 1.007940 reduced_to: 78 - symbol: H # 79 coordinates: [ 0.336662170000000, 0.400247100000000, 0.812556140000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.836662170000000, 0.099752900000000, 0.187443860000000 ] mass: 1.007940 reduced_to: 80 - symbol: H # 81 coordinates: [ 0.362504210000000, 0.096593710000000, 0.969381110000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.862504210000000, 0.403406290000000, 0.030618890000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.637495790000000, 0.596593710000000, 0.530618890000000 ] mass: 1.007940 reduced_to: 83 - symbol: H # 84 coordinates: [ 0.137495790000000, 0.903406290000000, 0.469381110000000 ] mass: 1.007940 reduced_to: 84 - symbol: H # 85 coordinates: [ 0.637495790000000, 0.903406290000000, 0.030618890000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.137495790000000, 0.596593710000000, 0.969381110000000 ] mass: 1.007940 reduced_to: 86 - symbol: H # 87 coordinates: [ 0.362504210000000, 0.403406290000000, 0.469381110000000 ] mass: 1.007940 reduced_to: 87 - symbol: H # 88 coordinates: [ 0.862504210000000, 0.096593710000000, 0.530618890000000 ] mass: 1.007940 reduced_to: 88 - symbol: H # 89 coordinates: [ 0.294901130000000, 0.971055140000000, 0.066235120000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.794901130000000, 0.528944860000000, 0.933764880000000 ] mass: 1.007940 reduced_to: 90 - symbol: H # 91 coordinates: [ 0.705098870000000, 0.471055140000000, 0.433764880000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 92 coordinates: [ 0.205098870000000, 0.028944860000000, 0.566235120000000 ] mass: 1.007940 reduced_to: 92 - symbol: H # 93 coordinates: [ 0.705098870000000, 0.028944860000000, 0.933764880000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.205098870000000, 0.471055140000000, 0.066235120000000 ] mass: 1.007940 reduced_to: 94 - symbol: H # 95 coordinates: [ 0.294901130000000, 0.528944860000000, 0.566235120000000 ] mass: 1.007940 reduced_to: 95 - symbol: H # 96 coordinates: [ 0.794901130000000, 0.971055140000000, 0.433764880000000 ] mass: 1.007940 reduced_to: 96displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1783053900000000, 0.0066851700000000, -0.0076401500000000 ] - [ 0.0067125400000000, 0.0005127300000000, -0.0029837500000000 ] - [ 0.0050452200000000, -0.0017395000000000, -0.0010250200000000 ] - [ -0.0005044800000000, -0.0012036300000000, -0.0004876800000000 ] - [ 0.0031132800000000, 0.0012374300000000, 0.0025408600000000 ] - [ -0.0018218300000000, 0.0040583000000000, 0.0004177900000000 ] - [ -0.0040324600000000, -0.0008202000000000, -0.0011869400000000 ] - [ 0.0102767200000000, -0.0000644400000000, 0.0004740600000000 ] - [ -0.0153611500000000, 0.0233892900000000, 0.0010215400000000 ] - [ 0.0034297400000000, 0.0010799200000000, -0.0021830900000000 ] - [ 0.0034963800000000, -0.0081429200000000, -0.0270900400000000 ] - [ -0.0004602300000000, -0.0007670600000000, -0.0024641700000000 ] - [ 0.0086765400000000, 0.0033441500000000, 0.0143185400000000 ] - [ 0.0341071700000000, 0.0146824600000000, 0.0055502300000000 ] - [ -0.0020137900000000, -0.0008806600000000, -0.0011154800000000 ] - [ 0.0045274700000000, -0.0035347300000000, 0.0020890300000000 ] - [ 0.0305338600000000, 0.0115055100000000, -0.0013711900000000 ] - [ -0.0009667500000000, -0.0010354300000000, 0.0014578700000000 ] - [ -0.0003098400000000, 0.0071817100000000, 0.0048159300000000 ] - [ -0.0003488000000000, 0.0004970900000000, 0.0001762700000000 ] - [ -0.0001619200000000, -0.0029049900000000, -0.0025397700000000 ] - [ -0.0053122600000000, -0.0068345800000000, -0.0005748100000000 ] - [ 0.0003884600000000, 0.0003796500000000, 0.0005077700000000 ] - [ -0.0039359400000000, 0.0020712600000000, -0.0016187500000000 ] - [ 0.0006429600000000, -0.0054823300000000, 0.0035228200000000 ] - [ -0.0003421600000000, -0.0001548800000000, 0.0004611300000000 ] - [ 0.0310339700000000, -0.0171011800000000, -0.0061672100000000 ] - [ -0.0020113800000000, -0.0007458000000000, 0.0033151200000000 ] - [ -0.0007136900000000, 0.0003646100000000, -0.0028755900000000 ] - [ -0.0081217000000000, 0.0010879600000000, -0.0054001200000000 ] - [ 0.0008358100000000, -0.0005753200000000, 0.0000093900000000 ] - [ -0.0007597100000000, 0.0007234400000000, -0.0010661300000000 ] - [ 0.0139802200000000, 0.0022031500000000, -0.0043643000000000 ] - [ -0.0022390900000000, -0.0004457000000000, -0.0004786900000000 ] - [ -0.0076471900000000, 0.0004843200000000, 0.0048369900000000 ] - [ 0.0014230200000000, -0.0008823100000000, -0.0001390300000000 ] - [ -0.0040674300000000, 0.0003965700000000, -0.0010959200000000 ] - [ 0.0211779200000000, 0.0113642000000000, -0.0018329600000000 ] - [ 0.0015930100000000, 0.0003765700000000, 0.0001245700000000 ] - [ -0.0029156200000000, 0.0010643900000000, -0.0003321600000000 ] - [ -0.0015911500000000, -0.0066453900000000, -0.0029607200000000 ] - [ -0.0006083700000000, -0.0000369200000000, 0.0014327900000000 ] - [ 0.0080239100000000, -0.0051310600000000, 0.0067239100000000 ] - [ -0.0017056800000000, -0.0002955800000000, 0.0002396700000000 ] - [ 0.0173767800000000, -0.0021198400000000, 0.0127976800000000 ] - [ -0.0092329100000000, 0.0005230400000000, 0.0019733800000000 ] - [ -0.0003184700000000, 0.0008559900000000, 0.0014342100000000 ] - [ -0.0001524800000000, 0.0005301600000000, -0.0005209800000000 ] - [ 0.0262188400000000, -0.0074798600000000, 0.0059362600000000 ] - [ -0.0015326000000000, -0.0003638300000000, -0.0000760500000000 ] - [ -0.0037578500000000, -0.0007164600000000, 0.0001433300000000 ] - [ 0.0016153900000000, 0.0009642300000000, 0.0013623500000000 ] - [ -0.0011787100000000, 0.0001319600000000, 0.0001705000000000 ] - [ 0.0022496200000000, -0.0003325300000000, -0.0015907900000000 ] - [ 0.0040156700000000, 0.0030037700000000, -0.0016655900000000 ] - [ -0.0082639900000000, 0.0019979400000000, -0.0004005600000000 ] - [ 0.0324297900000000, -0.0076596900000000, -0.0145947300000000 ] - [ -0.0031268600000000, 0.0008149000000000, -0.0011555600000000 ] - [ -0.0014126000000000, 0.0016426600000000, 0.0004204400000000 ] - [ 0.0010474200000000, 0.0004996300000000, -0.0004079100000000 ] - [ -0.0026788800000000, -0.0004781700000000, 0.0001224200000000 ] - [ 0.0045533200000000, -0.0073923300000000, 0.0017951300000000 ] - [ 0.0011272500000000, -0.0003986100000000, -0.0004025900000000 ] - [ -0.0016855100000000, -0.0007946600000000, 0.0005526800000000 ] - [ -0.0105099800000000, 0.0081741700000000, 0.0050916600000000 ] - [ 0.0008881300000000, 0.0007683500000000, 0.0002308700000000 ] - [ 0.0014069700000000, 0.0010089200000000, -0.0011988500000000 ] - [ -0.0002610600000000, -0.0009085300000000, -0.0007080500000000 ] - [ 0.0005158500000000, -0.0002934900000000, -0.0002707500000000 ] - [ -0.0000247300000000, -0.0001193800000000, -0.0000069000000000 ] - [ -0.0062968700000000, -0.0043166200000000, 0.0014686900000000 ] - [ 0.0046349100000000, -0.0029648200000000, 0.0036494300000000 ] - [ 0.0050237500000000, -0.0043735400000000, 0.0097213100000000 ] - [ 0.0003769300000000, -0.0001745800000000, -0.0000190900000000 ] - [ 0.0041250000000000, 0.0012859000000000, 0.0010099700000000 ] - [ -0.0026417800000000, 0.0004070600000000, 0.0001222900000000 ] - [ 0.0011348000000000, -0.0003974800000000, 0.0001349200000000 ] - [ -0.0032650400000000, -0.0007237600000000, 0.0008739300000000 ] - [ -0.0008838000000000, 0.0002667100000000, -0.0014204700000000 ] - [ 0.0099808400000000, 0.0006500400000000, -0.0020678100000000 ] - [ 0.0050929100000000, 0.0015178800000000, -0.0041730000000000 ] - [ 0.0030270200000000, -0.0025824700000000, 0.0027861800000000 ] - [ 0.0003491400000000, 0.0001715800000000, -0.0001457400000000 ] - [ -0.0011607900000000, -0.0012393500000000, -0.0002958800000000 ] - [ 0.0018286000000000, -0.0006335700000000, 0.0000965100000000 ] - [ -0.0009405200000000, -0.0001782400000000, -0.0007338300000000 ] - [ -0.0005963000000000, 0.0003901100000000, 0.0011315500000000 ] - [ 0.0001719100000000, 0.0005082000000000, 0.0001351200000000 ] - [ -0.0076981100000000, -0.0186147300000000, 0.0060387900000000 ] - [ 0.0006763500000000, -0.0014222900000000, 0.0004161300000000 ] - [ 0.0015619500000000, -0.0021684800000000, -0.0001508100000000 ] - [ -0.0005919300000000, -0.0002987700000000, 0.0005747100000000 ] - [ 0.0018413400000000, 0.0011257900000000, 0.0000720000000000 ] - [ -0.0085692800000000, 0.0111415400000000, -0.0033218800000000 ] - [ -0.0002721300000000, 0.0003451900000000, -0.0001250700000000 ] - [ 0.0010225100000000, 0.0011551100000000, 0.0001478500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1778105000000000, -0.0066023300000000, 0.0073996700000000 ] - [ -0.0069070400000000, -0.0007104300000000, 0.0031067200000000 ] - [ -0.0048445800000000, 0.0019388700000000, 0.0011718800000000 ] - [ 0.0006965300000000, 0.0010055200000000, 0.0003397800000000 ] - [ -0.0029014400000000, -0.0014347100000000, -0.0023957900000000 ] - [ 0.0020350600000000, -0.0038750500000000, -0.0005636400000000 ] - [ 0.0038246300000000, 0.0006073600000000, 0.0010576000000000 ] - [ -0.0104741000000000, 0.0002671300000000, -0.0002834400000000 ] - [ 0.0155537700000000, -0.0231119300000000, -0.0005347700000000 ] - [ -0.0031785600000000, -0.0013281100000000, 0.0017029800000000 ] - [ -0.0037996700000000, 0.0084646900000000, 0.0266352500000000 ] - [ 0.0001879800000000, 0.0005159700000000, 0.0029407200000000 ] - [ -0.0088279900000000, -0.0035582300000000, -0.0148655700000000 ] - [ -0.0342653900000000, -0.0141709700000000, -0.0050884800000000 ] - [ 0.0022713400000000, 0.0006276400000000, 0.0015955100000000 ] - [ -0.0042797000000000, 0.0037694000000000, -0.0025643300000000 ] - [ -0.0315168900000000, -0.0129195000000000, 0.0014536900000000 ] - [ 0.0009689200000000, 0.0010696800000000, -0.0013989300000000 ] - [ 0.0003258700000000, -0.0072111700000000, -0.0047536400000000 ] - [ 0.0003563000000000, -0.0004503900000000, -0.0002318700000000 ] - [ 0.0001455400000000, 0.0029135700000000, 0.0025970000000000 ] - [ 0.0053626000000000, 0.0068324300000000, 0.0005313600000000 ] - [ -0.0003932000000000, -0.0003354200000000, -0.0005651400000000 ] - [ 0.0039566500000000, -0.0021115600000000, 0.0016629600000000 ] - [ -0.0003840700000000, 0.0056840600000000, -0.0034266000000000 ] - [ 0.0005920800000000, -0.0000490000000000, -0.0005508100000000 ] - [ -0.0325764300000000, 0.0187309300000000, 0.0069645400000000 ] - [ 0.0017632200000000, 0.0005448600000000, -0.0032054400000000 ] - [ 0.0004492000000000, -0.0005701200000000, 0.0027315200000000 ] - [ 0.0078712700000000, -0.0009094400000000, 0.0054874500000000 ] - [ -0.0005880800000000, 0.0003708100000000, 0.0000823600000000 ] - [ 0.0010061300000000, -0.0005132500000000, 0.0009739100000000 ] - [ -0.0136321600000000, -0.0016910200000000, 0.0043727800000000 ] - [ 0.0025727400000000, -0.0000084300000000, 0.0004528300000000 ] - [ 0.0072810900000000, -0.0000490800000000, -0.0048484200000000 ] - [ -0.0017454200000000, 0.0004300800000000, 0.0001712000000000 ] - [ 0.0037020300000000, -0.0008488300000000, 0.0010910700000000 ] - [ -0.0206104300000000, -0.0097093500000000, 0.0017396700000000 ] - [ -0.0012601000000000, -0.0008290200000000, -0.0000974900000000 ] - [ 0.0032448900000000, -0.0006091200000000, 0.0003030000000000 ] - [ 0.0014352200000000, 0.0063001800000000, 0.0025327800000000 ] - [ 0.0004537600000000, 0.0003601100000000, -0.0010195000000000 ] - [ -0.0078858800000000, 0.0048134100000000, -0.0063478600000000 ] - [ 0.0018620800000000, 0.0006195100000000, -0.0006535500000000 ] - [ -0.0171586200000000, 0.0024494400000000, -0.0125105900000000 ] - [ 0.0093958800000000, -0.0008813500000000, -0.0023754100000000 ] - [ 0.0001615300000000, -0.0005318600000000, -0.0018486600000000 ] - [ 0.0000050900000000, -0.0008507100000000, 0.0009259300000000 ] - [ -0.0262028400000000, 0.0073749800000000, -0.0059453200000000 ] - [ 0.0015192100000000, 0.0003337800000000, 0.0003227500000000 ] - [ 0.0037760500000000, 0.0007462200000000, 0.0001055400000000 ] - [ -0.0016003500000000, -0.0009949400000000, -0.0016040500000000 ] - [ 0.0011857100000000, -0.0001614800000000, 0.0000739900000000 ] - [ -0.0022378200000000, 0.0003647700000000, 0.0013432600000000 ] - [ -0.0040112900000000, -0.0030213800000000, 0.0014107600000000 ] - [ 0.0082652300000000, -0.0019611000000000, 0.0006360400000000 ] - [ -0.0311064300000000, 0.0069614300000000, 0.0136337100000000 ] - [ 0.0029235800000000, -0.0012317400000000, 0.0012045000000000 ] - [ 0.0016095000000000, -0.0012336400000000, -0.0003728100000000 ] - [ -0.0008473500000000, -0.0009132400000000, 0.0003632600000000 ] - [ 0.0028751200000000, 0.0000687800000000, -0.0000702700000000 ] - [ -0.0043525100000000, 0.0077909400000000, -0.0018341000000000 ] - [ -0.0013226900000000, -0.0000115400000000, 0.0003514600000000 ] - [ 0.0014835900000000, 0.0012050700000000, -0.0005154200000000 ] - [ 0.0103449300000000, -0.0082249900000000, -0.0052529000000000 ] - [ -0.0010672200000000, -0.0007024600000000, -0.0001096300000000 ] - [ -0.0012255700000000, -0.0010737300000000, 0.0013190000000000 ] - [ 0.0004410200000000, 0.0009752400000000, 0.0005852000000000 ] - [ -0.0003345300000000, 0.0003587800000000, 0.0003920200000000 ] - [ 0.0002048000000000, 0.0000543300000000, -0.0001135600000000 ] - [ 0.0060934300000000, 0.0043662900000000, -0.0015685700000000 ] - [ -0.0048271000000000, 0.0029078500000000, -0.0035416300000000 ] - [ -0.0052791200000000, 0.0044824400000000, -0.0096150000000000 ] - [ -0.0006174700000000, 0.0000153100000000, 0.0000489600000000 ] - [ -0.0038925500000000, -0.0011305200000000, -0.0009833900000000 ] - [ 0.0028797600000000, -0.0005605300000000, -0.0001510300000000 ] - [ -0.0008902800000000, 0.0002393400000000, -0.0001050600000000 ] - [ 0.0035063400000000, 0.0008805300000000, -0.0009022300000000 ] - [ 0.0006344200000000, -0.0004245100000000, 0.0013877400000000 ] - [ -0.0102930900000000, -0.0005419600000000, 0.0021235600000000 ] - [ -0.0049763000000000, -0.0010911300000000, 0.0039236900000000 ] - [ -0.0030193100000000, 0.0020809200000000, -0.0026084700000000 ] - [ -0.0003600300000000, 0.0003470100000000, 0.0003260900000000 ] - [ 0.0011531200000000, 0.0007260300000000, 0.0001142900000000 ] - [ -0.0018413100000000, 0.0001124000000000, 0.0000817000000000 ] - [ 0.0009266600000000, 0.0006946300000000, 0.0005488300000000 ] - [ 0.0006035000000000, -0.0009082300000000, -0.0013088300000000 ] - [ -0.0001553400000000, 0.0000145300000000, 0.0000506000000000 ] - [ 0.0077605700000000, 0.0186286300000000, -0.0063586000000000 ] - [ -0.0005787800000000, 0.0012966700000000, -0.0000663600000000 ] - [ -0.0016606700000000, 0.0023027300000000, 0.0005012900000000 ] - [ 0.0004918400000000, 0.0001643300000000, -0.0009287400000000 ] - [ -0.0019412200000000, -0.0012585800000000, 0.0002727500000000 ] - [ 0.0084540500000000, -0.0109916600000000, 0.0029625000000000 ] - [ 0.0003702000000000, -0.0004775800000000, -0.0002238800000000 ] - [ -0.0009235700000000, -0.0010242600000000, 0.0002021600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0065021700000000, -0.1814800200000000, 0.0074715300000000 ] - [ -0.0007066300000000, -0.0023796700000000, -0.0040801200000000 ] - [ 0.0019363000000000, 0.0087345800000000, -0.0019116200000000 ] - [ -0.0010047800000000, 0.0016540000000000, 0.0003787800000000 ] - [ 0.0014343100000000, 0.0022600900000000, 0.0053823700000000 ] - [ -0.0038347200000000, 0.0149375900000000, -0.0001670800000000 ] - [ 0.0006087700000000, -0.0008933500000000, 0.0013600200000000 ] - [ -0.0002622800000000, -0.0089457900000000, -0.0001082400000000 ] - [ 0.0062229300000000, 0.0431104400000000, -0.0024100000000000 ] - [ 0.0002491400000000, 0.0045545400000000, -0.0007958800000000 ] - [ -0.0061045200000000, 0.0092941000000000, 0.0258562200000000 ] - [ -0.0009020200000000, -0.0024612800000000, 0.0018985400000000 ] - [ -0.0006788900000000, -0.0107525300000000, 0.0060756400000000 ] - [ 0.0303549700000000, 0.0009269800000000, 0.0067537900000000 ] - [ -0.0000276700000000, 0.0033325600000000, 0.0009373500000000 ] - [ -0.0003324400000000, 0.0028040000000000, -0.0027078900000000 ] - [ 0.0076408500000000, 0.0211523100000000, 0.0003953500000000 ] - [ -0.0005059300000000, -0.0023507400000000, 0.0013340000000000 ] - [ 0.0010542500000000, -0.0073739000000000, -0.0032903700000000 ] - [ 0.0003588600000000, 0.0011163100000000, -0.0001621300000000 ] - [ -0.0001594400000000, 0.0045118300000000, -0.0036602000000000 ] - [ -0.0060734400000000, -0.0086026400000000, -0.0009026800000000 ] - [ 0.0002999200000000, -0.0016975900000000, -0.0005238500000000 ] - [ 0.0023334400000000, -0.0001740600000000, 0.0015338500000000 ] - [ -0.0030974200000000, -0.0095469300000000, 0.0067959800000000 ] - [ 0.0005533000000000, -0.0012880800000000, -0.0000458200000000 ] - [ -0.0191551900000000, 0.0264696300000000, 0.0064865600000000 ] - [ 0.0012480200000000, 0.0019532600000000, -0.0012795600000000 ] - [ 0.0012148500000000, 0.0014079000000000, 0.0012863200000000 ] - [ -0.0060440300000000, 0.0051665900000000, -0.0059050200000000 ] - [ 0.0006897100000000, -0.0017407000000000, -0.0006401000000000 ] - [ 0.0012744500000000, -0.0026342600000000, 0.0009560800000000 ] - [ 0.0039491600000000, -0.0135330600000000, 0.0002656800000000 ] - [ -0.0005896400000000, -0.0029227500000000, -0.0002240000000000 ] - [ 0.0054994400000000, -0.0002709500000000, -0.0057773800000000 ] - [ -0.0006792800000000, 0.0016727600000000, 0.0003426000000000 ] - [ 0.0004672600000000, 0.0031428900000000, -0.0001102500000000 ] - [ 0.0162530500000000, 0.0388802000000000, -0.0044741700000000 ] - [ 0.0000546500000000, -0.0019593400000000, -0.0003582500000000 ] - [ -0.0000804300000000, -0.0006149300000000, 0.0008900900000000 ] - [ -0.0047359400000000, -0.0086982900000000, -0.0044240100000000 ] - [ 0.0010654100000000, -0.0032344200000000, 0.0000095800000000 ] - [ -0.0059441800000000, 0.0046274400000000, -0.0063678600000000 ] - [ 0.0010471400000000, 0.0020212300000000, -0.0018237700000000 ] - [ -0.0029045400000000, 0.0175227900000000, -0.0133476100000000 ] - [ -0.0080227200000000, 0.0050903600000000, 0.0025618000000000 ] - [ 0.0001702300000000, -0.0018433900000000, 0.0000952200000000 ] - [ -0.0007481300000000, -0.0015756600000000, 0.0007635200000000 ] - [ -0.0109756600000000, 0.0211578500000000, -0.0108912200000000 ] - [ 0.0003951300000000, 0.0005384000000000, 0.0002839200000000 ] - [ -0.0029892700000000, -0.0042077600000000, 0.0011799000000000 ] - [ 0.0006424800000000, -0.0019711900000000, -0.0015493100000000 ] - [ -0.0000579400000000, -0.0005113200000000, -0.0004779100000000 ] - [ -0.0006830200000000, -0.0043214200000000, -0.0004374600000000 ] - [ 0.0004660200000000, 0.0008678600000000, 0.0013097600000000 ] - [ -0.0069578200000000, 0.0076626700000000, 0.0012388500000000 ] - [ -0.0085260800000000, 0.0258091300000000, 0.0039747700000000 ] - [ 0.0011064300000000, -0.0017610400000000, 0.0019668800000000 ] - [ 0.0004049300000000, -0.0023360700000000, -0.0004808100000000 ] - [ 0.0004939000000000, 0.0000006000000000, 0.0007981400000000 ] - [ 0.0001289600000000, 0.0002782000000000, -0.0012352300000000 ] - [ 0.0010665800000000, -0.0100298700000000, 0.0014861300000000 ] - [ -0.0003232900000000, -0.0008708000000000, -0.0006051300000000 ] - [ -0.0004539400000000, 0.0022552700000000, 0.0009379900000000 ] - [ 0.0074997200000000, -0.0096385100000000, -0.0015553900000000 ] - [ -0.0005620000000000, -0.0004997000000000, 0.0002373200000000 ] - [ 0.0025055300000000, 0.0035082100000000, -0.0027408900000000 ] - [ -0.0008354100000000, 0.0020519000000000, 0.0000615100000000 ] - [ -0.0002100600000000, 0.0005198300000000, 0.0002688000000000 ] - [ 0.0008079500000000, 0.0014575000000000, 0.0008213400000000 ] - [ -0.0011329800000000, -0.0009087800000000, -0.0030244900000000 ] - [ 0.0011098200000000, -0.0040780700000000, 0.0029224600000000 ] - [ -0.0037532800000000, 0.0018766900000000, -0.0026101300000000 ] - [ -0.0000809600000000, 0.0000317900000000, 0.0000364200000000 ] - [ 0.0032342000000000, 0.0018312700000000, 0.0010349100000000 ] - [ 0.0004997900000000, 0.0004827100000000, 0.0009364900000000 ] - [ 0.0001920100000000, -0.0000920600000000, 0.0000935500000000 ] - [ 0.0011828900000000, 0.0025570700000000, -0.0001157200000000 ] - [ 0.0006253200000000, -0.0000077800000000, -0.0009081600000000 ] - [ 0.0114155400000000, -0.0084367900000000, -0.0034259700000000 ] - [ -0.0005221600000000, -0.0058514200000000, 0.0026754800000000 ] - [ -0.0023988100000000, 0.0012754800000000, -0.0024621600000000 ] - [ -0.0001435700000000, 0.0006154400000000, 0.0004220500000000 ] - [ -0.0002686000000000, 0.0001130700000000, -0.0015359700000000 ] - [ -0.0000378700000000, 0.0004427800000000, 0.0000828700000000 ] - [ -0.0006601100000000, 0.0014645700000000, -0.0009345400000000 ] - [ 0.0000074700000000, -0.0002419600000000, 0.0008320500000000 ] - [ -0.0002507900000000, -0.0005178100000000, -0.0002002000000000 ] - [ -0.0072049200000000, 0.0140929600000000, 0.0014499900000000 ] - [ -0.0004614000000000, 0.0025069200000000, -0.0001863700000000 ] - [ -0.0008506200000000, 0.0028126300000000, 0.0009942000000000 ] - [ -0.0002803300000000, -0.0013368800000000, -0.0008255100000000 ] - [ -0.0005724400000000, -0.0023496700000000, 0.0011151800000000 ] - [ -0.0025936100000000, 0.0137178100000000, -0.0046651000000000 ] - [ -0.0002415800000000, 0.0011924100000000, 0.0001010700000000 ] - [ 0.0003555300000000, -0.0005221900000000, -0.0007273700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0067388600000000, 0.1811500900000000, -0.0080610600000000 ] - [ 0.0005158800000000, 0.0021590000000000, 0.0042109500000000 ] - [ -0.0017417700000000, -0.0085375100000000, 0.0020669700000000 ] - [ 0.0012047400000000, -0.0018496000000000, -0.0005284800000000 ] - [ -0.0012377600000000, -0.0024577700000000, -0.0052377800000000 ] - [ 0.0040987100000000, -0.0147518200000000, 0.0000288400000000 ] - [ -0.0008192500000000, 0.0006722100000000, -0.0014952100000000 ] - [ 0.0000686200000000, 0.0091405400000000, 0.0002706100000000 ] - [ -0.0062683300000000, -0.0431213100000000, 0.0029381300000000 ] - [ 0.0000142400000000, -0.0048102500000000, 0.0003078400000000 ] - [ 0.0057531900000000, -0.0090167600000000, -0.0262951200000000 ] - [ 0.0006363200000000, 0.0022118000000000, -0.0014191900000000 ] - [ 0.0004835900000000, 0.0106213500000000, -0.0064978500000000 ] - [ -0.0305303000000000, -0.0006126200000000, -0.0062872800000000 ] - [ 0.0002846200000000, -0.0035924700000000, -0.0004650200000000 ] - [ 0.0005938100000000, -0.0025293400000000, 0.0022416700000000 ] - [ -0.0091402400000000, -0.0229635200000000, -0.0002786500000000 ] - [ 0.0004994400000000, 0.0023923000000000, -0.0012725400000000 ] - [ -0.0010314600000000, 0.0073692900000000, 0.0033535600000000 ] - [ -0.0003533500000000, -0.0010820600000000, 0.0001062100000000 ] - [ 0.0001702300000000, -0.0045048600000000, 0.0037345600000000 ] - [ 0.0061014700000000, 0.0086056200000000, 0.0008560900000000 ] - [ -0.0003046200000000, 0.0017436900000000, 0.0004674400000000 ] - [ -0.0023178000000000, 0.0001168500000000, -0.0014764500000000 ] - [ 0.0033759300000000, 0.0097417400000000, -0.0066934000000000 ] - [ -0.0003043200000000, 0.0010843100000000, -0.0000425400000000 ] - [ 0.0177039600000000, -0.0253680000000000, -0.0058887800000000 ] - [ -0.0014970800000000, -0.0021537600000000, 0.0013744000000000 ] - [ -0.0014735100000000, -0.0016159600000000, -0.0014273500000000 ] - [ 0.0057663100000000, -0.0049475500000000, 0.0059725800000000 ] - [ -0.0004384000000000, 0.0015363500000000, 0.0007399300000000 ] - [ -0.0010401600000000, 0.0028304200000000, -0.0010575100000000 ] - [ -0.0036324500000000, 0.0140332800000000, -0.0002295000000000 ] - [ 0.0009194100000000, 0.0024685200000000, 0.0001973300000000 ] - [ -0.0058534500000000, 0.0007163000000000, 0.0057680000000000 ] - [ 0.0003509900000000, -0.0021264900000000, -0.0003111600000000 ] - [ -0.0008364300000000, -0.0036062300000000, 0.0000819000000000 ] - [ -0.0146829800000000, -0.0363336500000000, 0.0042510900000000 ] - [ 0.0002794200000000, 0.0015067000000000, 0.0003866300000000 ] - [ 0.0004179600000000, 0.0010619600000000, -0.0009206200000000 ] - [ 0.0045926400000000, 0.0083336900000000, 0.0039924800000000 ] - [ -0.0012329800000000, 0.0035590700000000, 0.0004133000000000 ] - [ 0.0060913100000000, -0.0049409800000000, 0.0067592800000000 ] - [ -0.0008928600000000, -0.0016949300000000, 0.0014111200000000 ] - [ 0.0031329300000000, -0.0173809400000000, 0.0139755100000000 ] - [ 0.0081458600000000, -0.0054146000000000, -0.0029576600000000 ] - [ -0.0003257400000000, 0.0021703700000000, -0.0005065400000000 ] - [ 0.0005899800000000, 0.0012430600000000, -0.0003609000000000 ] - [ 0.0110293400000000, -0.0210685100000000, 0.0106905600000000 ] - [ -0.0004081300000000, -0.0005651400000000, -0.0000392000000000 ] - [ 0.0030071400000000, 0.0042394500000000, -0.0009354900000000 ] - [ -0.0006312200000000, 0.0019370800000000, 0.0013120500000000 ] - [ 0.0000703200000000, 0.0004777400000000, 0.0007222200000000 ] - [ 0.0006885500000000, 0.0043497500000000, 0.0001772400000000 ] - [ -0.0004576200000000, -0.0008696100000000, -0.0015620000000000 ] - [ 0.0069619400000000, -0.0076358300000000, -0.0010013100000000 ] - [ 0.0091308000000000, -0.0258859100000000, -0.0044160900000000 ] - [ -0.0013028800000000, 0.0013620800000000, -0.0019130800000000 ] - [ -0.0002086800000000, 0.0027443000000000, 0.0005315600000000 ] - [ -0.0002962200000000, -0.0004119400000000, -0.0008484000000000 ] - [ 0.0000706800000000, -0.0006936900000000, 0.0012901500000000 ] - [ -0.0008827700000000, 0.0104206100000000, -0.0015266900000000 ] - [ 0.0001272200000000, 0.0004690000000000, 0.0005491800000000 ] - [ 0.0002562500000000, -0.0018552200000000, -0.0008884000000000 ] - [ -0.0076982300000000, 0.0095489900000000, 0.0013970500000000 ] - [ 0.0003815000000000, 0.0005627500000000, -0.0001180800000000 ] - [ -0.0023256400000000, -0.0035724300000000, 0.0028594800000000 ] - [ 0.0010180500000000, -0.0019835800000000, -0.0001868500000000 ] - [ 0.0003908800000000, -0.0004543300000000, -0.0001483400000000 ] - [ -0.0006191500000000, -0.0015158700000000, -0.0009318700000000 ] - [ 0.0009324600000000, 0.0009249400000000, 0.0029034600000000 ] - [ -0.0012886300000000, 0.0040111700000000, -0.0028058800000000 ] - [ 0.0034927500000000, -0.0016808500000000, 0.0026048300000000 ] - [ -0.0001602500000000, -0.0001918400000000, -0.0000067200000000 ] - [ -0.0029990300000000, -0.0016750900000000, -0.0010072300000000 ] - [ -0.0002601300000000, -0.0006374200000000, -0.0009697800000000 ] - [ 0.0000488900000000, -0.0000631400000000, -0.0000641000000000 ] - [ -0.0009512600000000, -0.0023984200000000, 0.0000950200000000 ] - [ -0.0008707900000000, -0.0001523600000000, 0.0008726700000000 ] - [ -0.0116809300000000, 0.0086185200000000, 0.0034629300000000 ] - [ 0.0005392800000000, 0.0063598000000000, -0.0028726200000000 ] - [ 0.0023971000000000, -0.0017966200000000, 0.0026407800000000 ] - [ 0.0001332900000000, -0.0000972400000000, -0.0002424300000000 ] - [ 0.0002598200000000, -0.0006275800000000, 0.0013600100000000 ] - [ 0.0000260900000000, -0.0009582000000000, 0.0000934200000000 ] - [ 0.0006410500000000, -0.0009429300000000, 0.0007408500000000 ] - [ 0.0000027200000000, -0.0002784900000000, -0.0010068700000000 ] - [ 0.0002644200000000, 0.0010389600000000, 0.0003805800000000 ] - [ 0.0074901600000000, -0.0140744700000000, -0.0018900600000000 ] - [ 0.0005582300000000, -0.0026381200000000, 0.0005357800000000 ] - [ 0.0007548800000000, -0.0026862100000000, -0.0006451600000000 ] - [ 0.0001828900000000, 0.0012099100000000, 0.0004736300000000 ] - [ 0.0004757500000000, 0.0022280800000000, -0.0007701100000000 ] - [ 0.0025299500000000, -0.0134811200000000, 0.0042789700000000 ] - [ 0.0003394600000000, -0.0013255800000000, -0.0004489000000000 ] - [ -0.0002577400000000, 0.0006590800000000, 0.0010774200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0075964700000000, 0.0079861900000000, -0.2070211200000000 ] - [ 0.0029356200000000, -0.0042362900000000, -0.0003484000000000 ] - [ -0.0009926100000000, 0.0020903500000000, 0.0011181100000000 ] - [ 0.0005175700000000, -0.0005587100000000, 0.0044513300000000 ] - [ 0.0025578900000000, 0.0051927500000000, -0.0013076900000000 ] - [ -0.0003942500000000, 0.0000003100000000, -0.0029918000000000 ] - [ -0.0012216900000000, -0.0015266000000000, 0.0151437500000000 ] - [ -0.0004760800000000, 0.0002999700000000, 0.0016977100000000 ] - [ 0.0005002000000000, -0.0049578300000000, -0.0068108600000000 ] - [ 0.0001995200000000, -0.0011980800000000, 0.0005689900000000 ] - [ -0.0141540900000000, 0.0164447100000000, 0.0184000600000000 ] - [ 0.0011340900000000, 0.0009545000000000, 0.0083084800000000 ] - [ 0.0267369000000000, 0.0173024300000000, 0.0286992500000000 ] - [ 0.0000648300000000, 0.0029977100000000, -0.0078304500000000 ] - [ 0.0002768900000000, -0.0004301800000000, 0.0045354900000000 ] - [ 0.0010193800000000, -0.0067705700000000, -0.0018787800000000 ] - [ -0.0016332700000000, -0.0004939100000000, 0.0136947900000000 ] - [ 0.0009800400000000, 0.0011555400000000, 0.0003984900000000 ] - [ 0.0009150800000000, -0.0058077800000000, -0.0020548000000000 ] - [ -0.0004629300000000, -0.0000735900000000, -0.0019842500000000 ] - [ -0.0044689500000000, -0.0105564300000000, -0.0020150900000000 ] - [ 0.0014573900000000, 0.0008915200000000, 0.0009846100000000 ] - [ -0.0000907600000000, 0.0001160300000000, -0.0030152100000000 ] - [ -0.0079022900000000, 0.0051857900000000, -0.0018158100000000 ] - [ 0.0001060200000000, -0.0006662100000000, 0.0027275200000000 ] - [ 0.0000249500000000, 0.0000684900000000, -0.0011898300000000 ] - [ -0.0033616700000000, 0.0030628800000000, 0.0158326400000000 ] - [ -0.0006346500000000, -0.0005220300000000, -0.0039205300000000 ] - [ -0.0011042800000000, 0.0011026200000000, -0.0136105300000000 ] - [ -0.0008095900000000, -0.0031668900000000, 0.0037574200000000 ] - [ 0.0004703000000000, -0.0017666200000000, -0.0016387700000000 ] - [ 0.0006148200000000, 0.0010283400000000, 0.0022050400000000 ] - [ -0.0032222200000000, -0.0021179800000000, 0.0040964100000000 ] - [ 0.0001567700000000, 0.0001754100000000, -0.0000532400000000 ] - [ 0.0043797300000000, -0.0001443700000000, -0.0027284800000000 ] - [ -0.0008168900000000, -0.0008986600000000, -0.0049231300000000 ] - [ -0.0107484800000000, -0.0011943100000000, -0.0010145100000000 ] - [ -0.0029236100000000, -0.0057566800000000, 0.0150567800000000 ] - [ 0.0005866600000000, -0.0001644900000000, -0.0014386200000000 ] - [ -0.0010548300000000, 0.0020765700000000, -0.0002011600000000 ] - [ 0.0005798700000000, 0.0007261700000000, 0.0031556200000000 ] - [ 0.0000690300000000, -0.0002904000000000, 0.0010135600000000 ] - [ 0.0051002000000000, -0.0067281800000000, -0.0113962300000000 ] - [ 0.0006032900000000, -0.0000693800000000, -0.0038537000000000 ] - [ 0.0112101000000000, -0.0108890100000000, 0.0485080500000000 ] - [ -0.0000599500000000, 0.0008968600000000, 0.0033988300000000 ] - [ -0.0002291800000000, -0.0002744200000000, -0.0026728800000000 ] - [ 0.0000031400000000, 0.0009070100000000, -0.0008248000000000 ] - [ 0.0130227200000000, -0.0079665400000000, 0.0497847300000000 ] - [ -0.0003660700000000, 0.0009051200000000, -0.0017674000000000 ] - [ 0.0007794100000000, -0.0005005900000000, 0.0013568400000000 ] - [ 0.0016816900000000, -0.0019570600000000, -0.0020861600000000 ] - [ -0.0009314900000000, -0.0007199900000000, -0.0018200900000000 ] - [ -0.0008512000000000, -0.0005855700000000, 0.0009273600000000 ] - [ 0.0054393300000000, 0.0060707900000000, -0.0078672700000000 ] - [ 0.0008913500000000, 0.0008117000000000, 0.0024503000000000 ] - [ -0.0074156800000000, -0.0014358600000000, 0.0220902200000000 ] - [ -0.0010349300000000, 0.0016902400000000, 0.0018406700000000 ] - [ 0.0006290700000000, -0.0010170400000000, -0.0007996100000000 ] - [ -0.0001221500000000, 0.0004184000000000, -0.0029630400000000 ] - [ -0.0002849000000000, -0.0027672800000000, 0.0011653800000000 ] - [ 0.0003071300000000, -0.0000039700000000, 0.0011723900000000 ] - [ -0.0004714500000000, -0.0013255000000000, -0.0022518000000000 ] - [ 0.0004875100000000, 0.0006181200000000, -0.0016862600000000 ] - [ -0.0061317200000000, 0.0061130200000000, 0.0214387700000000 ] - [ 0.0005807300000000, 0.0005282300000000, 0.0015997300000000 ] - [ 0.0005396700000000, 0.0006053200000000, -0.0007993000000000 ] - [ -0.0002475100000000, 0.0011235500000000, -0.0005953500000000 ] - [ -0.0005868800000000, 0.0007602500000000, 0.0012033100000000 ] - [ -0.0000055800000000, -0.0002382900000000, 0.0000283500000000 ] - [ -0.0083139900000000, -0.0111423700000000, 0.0103259100000000 ] - [ -0.0011759800000000, 0.0005459400000000, -0.0021972200000000 ] - [ 0.0159670600000000, -0.0069771200000000, 0.0019459600000000 ] - [ -0.0002382600000000, -0.0009545400000000, 0.0008122900000000 ] - [ -0.0007246900000000, -0.0001692800000000, -0.0004310900000000 ] - [ -0.0021112900000000, 0.0019666000000000, 0.0013606400000000 ] - [ 0.0007839000000000, -0.0003323300000000, 0.0004083000000000 ] - [ 0.0015863700000000, 0.0011429500000000, -0.0004166700000000 ] - [ -0.0027154600000000, -0.0010976700000000, -0.0007768700000000 ] - [ -0.0016518800000000, -0.0015998800000000, -0.0015094300000000 ] - [ -0.0085138300000000, 0.0048028200000000, 0.0036083300000000 ] - [ 0.0000288700000000, -0.0006722400000000, -0.0046132600000000 ] - [ -0.0000694900000000, 0.0002520900000000, 0.0008148100000000 ] - [ -0.0007856300000000, -0.0020894800000000, 0.0012353300000000 ] - [ -0.0003369700000000, 0.0000961600000000, -0.0009817500000000 ] - [ 0.0000159400000000, -0.0002615400000000, -0.0004820100000000 ] - [ 0.0007714900000000, 0.0006843800000000, 0.0005801800000000 ] - [ 0.0003076700000000, 0.0006962900000000, 0.0026646100000000 ] - [ 0.0028407300000000, 0.0100071500000000, -0.0056699000000000 ] - [ 0.0001509800000000, -0.0008585200000000, 0.0004031500000000 ] - [ -0.0008934000000000, 0.0020691600000000, 0.0009636400000000 ] - [ -0.0000123300000000, 0.0007653600000000, 0.0024956300000000 ] - [ 0.0011190900000000, 0.0032034200000000, -0.0011380200000000 ] - [ -0.0005488500000000, -0.0008774200000000, -0.0017569400000000 ] - [ -0.0002105100000000, 0.0007076900000000, 0.0004368400000000 ] - [ -0.0000201500000000, -0.0004371400000000, 0.0002835000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0075462200000000, -0.0076005100000000, 0.2076706700000000 ] - [ -0.0031544600000000, 0.0040536400000000, 0.0005234500000000 ] - [ 0.0012049700000000, -0.0018882700000000, -0.0009893000000000 ] - [ -0.0003095300000000, 0.0003481000000000, -0.0046039500000000 ] - [ -0.0023792900000000, -0.0054280500000000, 0.0014896400000000 ] - [ 0.0005868800000000, 0.0001961300000000, 0.0028446200000000 ] - [ 0.0010222000000000, 0.0013277600000000, -0.0152891900000000 ] - [ 0.0002819000000000, -0.0000794200000000, -0.0015728800000000 ] - [ -0.0002428900000000, 0.0052794900000000, 0.0072804900000000 ] - [ 0.0000515000000000, 0.0009534000000000, -0.0010310900000000 ] - [ 0.0137200800000000, -0.0160260300000000, -0.0189515000000000 ] - [ -0.0013682300000000, -0.0012141600000000, -0.0078372200000000 ] - [ -0.0271798300000000, -0.0175343300000000, -0.0294635200000000 ] - [ -0.0004026900000000, -0.0027561900000000, 0.0082459400000000 ] - [ -0.0000254900000000, 0.0001962400000000, -0.0040689400000000 ] - [ -0.0007610300000000, 0.0069929700000000, 0.0013778700000000 ] - [ 0.0018473400000000, 0.0007541200000000, -0.0137904800000000 ] - [ -0.0009898000000000, -0.0011213200000000, -0.0003539400000000 ] - [ -0.0009006300000000, 0.0057854500000000, 0.0021450600000000 ] - [ 0.0004646700000000, 0.0001186300000000, 0.0019286900000000 ] - [ 0.0045103200000000, 0.0106550600000000, 0.0020818500000000 ] - [ -0.0014209400000000, -0.0008955300000000, -0.0010329300000000 ] - [ 0.0000953200000000, -0.0000961500000000, 0.0029601300000000 ] - [ 0.0078602100000000, -0.0051950700000000, 0.0018658400000000 ] - [ 0.0001387700000000, 0.0008449500000000, -0.0026030000000000 ] - [ 0.0002226900000000, -0.0002696800000000, 0.0010959200000000 ] - [ 0.0028704200000000, -0.0026351000000000, -0.0158195000000000 ] - [ 0.0003828100000000, 0.0003218300000000, 0.0040130400000000 ] - [ 0.0008548100000000, -0.0013154100000000, 0.0134563000000000 ] - [ 0.0005584800000000, 0.0033513900000000, -0.0036338500000000 ] - [ -0.0002205200000000, 0.0015684100000000, 0.0017284500000000 ] - [ -0.0003603800000000, -0.0008187900000000, -0.0022862900000000 ] - [ 0.0035724300000000, 0.0025439000000000, -0.0040686000000000 ] - [ 0.0001700600000000, -0.0006325400000000, 0.0000177200000000 ] - [ -0.0047299000000000, 0.0005888300000000, 0.0027415300000000 ] - [ 0.0004721100000000, 0.0004544000000000, 0.0049547400000000 ] - [ 0.0104628200000000, 0.0007386700000000, 0.0009931000000000 ] - [ 0.0023628900000000, 0.0059268600000000, -0.0149357800000000 ] - [ -0.0002558600000000, -0.0002935200000000, 0.0014701300000000 ] - [ 0.0013820000000000, -0.0016144000000000, 0.0001800200000000 ] - [ -0.0007485300000000, -0.0010791700000000, -0.0036001800000000 ] - [ -0.0002158400000000, 0.0006134300000000, -0.0006218500000000 ] - [ -0.0048880100000000, 0.0063403900000000, 0.0117907500000000 ] - [ -0.0004550700000000, 0.0003903000000000, 0.0034525600000000 ] - [ -0.0126819400000000, 0.0120421500000000, -0.0523579000000000 ] - [ 0.0002479500000000, -0.0012271800000000, -0.0038270700000000 ] - [ 0.0000768100000000, 0.0005984000000000, 0.0022760200000000 ] - [ -0.0001570300000000, -0.0012257000000000, 0.0012428200000000 ] - [ -0.0115182600000000, 0.0068056100000000, -0.0467585300000000 ] - [ 0.0003569100000000, -0.0009390400000000, 0.0020139200000000 ] - [ -0.0007641900000000, 0.0005317600000000, -0.0011054000000000 ] - [ -0.0016824700000000, 0.0019376100000000, 0.0018365400000000 ] - [ 0.0009482300000000, 0.0006957600000000, 0.0020691700000000 ] - [ 0.0008659300000000, 0.0006150300000000, -0.0011620000000000 ] - [ -0.0054779800000000, -0.0061376700000000, 0.0076615900000000 ] - [ -0.0009238000000000, -0.0007784200000000, -0.0021918200000000 ] - [ 0.0074198200000000, 0.0017188600000000, -0.0222103700000000 ] - [ 0.0008443700000000, -0.0021061800000000, -0.0018063300000000 ] - [ -0.0004327900000000, 0.0014265500000000, 0.0008528500000000 ] - [ 0.0003184700000000, -0.0008187800000000, 0.0029194800000000 ] - [ 0.0004898500000000, 0.0023703400000000, -0.0011280100000000 ] - [ -0.0001199400000000, 0.0004340200000000, -0.0012371700000000 ] - [ 0.0002654400000000, 0.0009112800000000, 0.0022087700000000 ] - [ -0.0006769500000000, -0.0002083800000000, 0.0017369800000000 ] - [ 0.0059785900000000, -0.0061712400000000, -0.0211794700000000 ] - [ -0.0007617000000000, -0.0004629500000000, -0.0014828800000000 ] - [ -0.0003550600000000, -0.0006668000000000, 0.0009167300000000 ] - [ 0.0004342000000000, -0.0010630500000000, 0.0004866900000000 ] - [ 0.0007702400000000, -0.0006997400000000, -0.0010876000000000 ] - [ 0.0001823600000000, 0.0001705500000000, -0.0001544800000000 ] - [ 0.0081708800000000, 0.0112999900000000, -0.0105504100000000 ] - [ 0.0009914700000000, -0.0006066100000000, 0.0023165700000000 ] - [ -0.0161025900000000, 0.0070400800000000, -0.0018201600000000 ] - [ -0.0000068500000000, 0.0007979200000000, -0.0007832300000000 ] - [ 0.0009571500000000, 0.0003226500000000, 0.0004576400000000 ] - [ 0.0023681700000000, -0.0021356300000000, -0.0013944000000000 ] - [ -0.0005429500000000, 0.0001748500000000, -0.0003776300000000 ] - [ -0.0013467000000000, -0.0009841600000000, 0.0003850800000000 ] - [ 0.0024978700000000, 0.0009515800000000, 0.0007568000000000 ] - [ 0.0014404300000000, 0.0017474900000000, 0.0015218800000000 ] - [ 0.0086685400000000, -0.0043588400000000, -0.0038053000000000 ] - [ -0.0000189200000000, 0.0001551000000000, 0.0048157200000000 ] - [ 0.0000583400000000, 0.0002666600000000, -0.0006352000000000 ] - [ 0.0007715600000000, 0.0015645800000000, -0.0014207000000000 ] - [ 0.0003243400000000, -0.0006129800000000, 0.0011651300000000 ] - [ -0.0000263300000000, 0.0007859700000000, 0.0003100600000000 ] - [ -0.0007532800000000, -0.0012018000000000, -0.0007646600000000 ] - [ -0.0002981100000000, -0.0001774500000000, -0.0024808000000000 ] - [ -0.0027563900000000, -0.0098689700000000, 0.0053250200000000 ] - [ -0.0000531800000000, 0.0007325400000000, -0.0000535300000000 ] - [ 0.0007968700000000, -0.0019418700000000, -0.0006165400000000 ] - [ -0.0000859500000000, -0.0009028200000000, -0.0028471200000000 ] - [ -0.0012272800000000, -0.0033529100000000, 0.0014976400000000 ] - [ 0.0004680000000000, 0.0009727900000000, 0.0014362900000000 ] - [ 0.0003072800000000, -0.0008329400000000, -0.0007866400000000 ] - [ 0.0001175400000000, 0.0005613200000000, 0.0000614100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0156108300000000, 0.0063578600000000, 0.0002971600000000 ] - [ 0.0032080300000000, -0.0002112600000000, -0.0000032700000000 ] - [ 0.0037871300000000, 0.0059965200000000, -0.0138269800000000 ] - [ -0.0002321600000000, -0.0008720800000000, -0.0013151100000000 ] - [ 0.0088727100000000, -0.0007173900000000, 0.0269971400000000 ] - [ 0.0343885800000000, -0.0303866200000000, -0.0003726600000000 ] - [ -0.0022499500000000, 0.0000565500000000, 0.0000805600000000 ] - [ 0.0043109000000000, -0.0003512100000000, -0.0008035200000000 ] - [ -0.4685705700000000, -0.0210637100000000, 0.0166837000000000 ] - [ 0.0104511400000000, -0.0023737600000000, -0.0035423700000000 ] - [ -0.0024874200000000, 0.0017300300000000, -0.0013644000000000 ] - [ 0.0006291600000000, 0.0001067200000000, -0.0007845100000000 ] - [ -0.0023475900000000, -0.0038706800000000, 0.0003769800000000 ] - [ 0.0046272600000000, 0.0010587200000000, 0.0005553700000000 ] - [ -0.0031598000000000, 0.0013382100000000, 0.0008437300000000 ] - [ 0.0143841300000000, 0.0006830000000000, 0.0062097400000000 ] - [ 0.0485860000000000, -0.0278251800000000, 0.0002335400000000 ] - [ -0.0022212500000000, 0.0012228600000000, 0.0006368700000000 ] - [ 0.0031766200000000, -0.0021154200000000, 0.0004208700000000 ] - [ -0.0012620600000000, -0.0002629000000000, -0.0000601600000000 ] - [ 0.0059022700000000, 0.0047775200000000, -0.0034310700000000 ] - [ -0.0047410500000000, 0.0006893700000000, -0.0007283700000000 ] - [ 0.0008053200000000, -0.0013553000000000, -0.0004671900000000 ] - [ -0.0033477500000000, -0.0006952100000000, -0.0013173500000000 ] - [ 0.0460127500000000, 0.0195579500000000, -0.0358126200000000 ] - [ -0.0019069200000000, 0.0005450500000000, 0.0011868700000000 ] - [ 0.0009076600000000, 0.0008097700000000, 0.0003062300000000 ] - [ -0.0013044900000000, -0.0004159600000000, 0.0010555800000000 ] - [ 0.0006884600000000, 0.0011268300000000, -0.0007993100000000 ] - [ -0.0018447500000000, 0.0003590700000000, -0.0005872500000000 ] - [ 0.0038075100000000, -0.0029077600000000, -0.0047114200000000 ] - [ -0.0125964900000000, -0.0010851100000000, -0.0041331700000000 ] - [ 0.2209945400000000, -0.0368357300000000, -0.0503562100000000 ] - [ -0.0073035900000000, -0.0029779700000000, -0.0020677900000000 ] - [ -0.0003074300000000, -0.0000352500000000, 0.0003813300000000 ] - [ 0.0001533500000000, -0.0002808500000000, 0.0000462400000000 ] - [ 0.0001258200000000, 0.0015874100000000, -0.0007377900000000 ] - [ -0.0016719300000000, -0.0004562000000000, -0.0008330000000000 ] - [ 0.0029373400000000, 0.0001430900000000, -0.0006638000000000 ] - [ -0.0057113800000000, 0.0008924400000000, 0.0012780800000000 ] - [ 0.1016987800000000, 0.0578436000000000, 0.0728930900000000 ] - [ -0.0085387300000000, 0.0041255100000000, 0.0078972100000000 ] - [ 0.0022157300000000, -0.0018530900000000, -0.0003635800000000 ] - [ -0.0009375400000000, -0.0001749400000000, 0.0000472400000000 ] - [ 0.0033898000000000, 0.0017344700000000, -0.0000220500000000 ] - [ -0.0025911800000000, 0.0002662800000000, -0.0000093400000000 ] - [ -0.0005322700000000, -0.0002573800000000, -0.0002495700000000 ] - [ -0.0025425900000000, -0.0011963900000000, -0.0023198800000000 ] - [ 0.0042309400000000, -0.0044649400000000, -0.0021411500000000 ] - [ -0.0008809400000000, -0.0002938200000000, -0.0000975700000000 ] - [ -0.0091130200000000, -0.0081201300000000, 0.0077791700000000 ] - [ 0.0008935500000000, 0.0003044200000000, 0.0042683300000000 ] - [ -0.0008141900000000, 0.0002604900000000, -0.0008294700000000 ] - [ 0.0002037100000000, 0.0066308000000000, -0.0081818400000000 ] - [ 0.0008062800000000, 0.0005374600000000, 0.0001414000000000 ] - [ -0.0005335000000000, 0.0027092500000000, -0.0005350900000000 ] - [ -0.0035407500000000, -0.0201002200000000, 0.0039657400000000 ] - [ -0.0008317000000000, -0.0010472200000000, -0.0004744600000000 ] - [ -0.0011969400000000, -0.0000999000000000, 0.0012435300000000 ] - [ 0.0021231500000000, 0.0006231400000000, 0.0012059500000000 ] - [ -0.0067113800000000, 0.0029133900000000, -0.0030307700000000 ] - [ 0.0032793000000000, 0.0099532100000000, 0.0013944400000000 ] - [ 0.0002601500000000, -0.0003196400000000, -0.0005266100000000 ] - [ -0.0009614700000000, 0.0009718500000000, 0.0007420300000000 ] - [ -0.0027225500000000, 0.0014837600000000, 0.0023874000000000 ] - [ 0.0003900900000000, 0.0003949200000000, 0.0003029200000000 ] - [ 0.0151367300000000, 0.0174051500000000, -0.0073756100000000 ] - [ 0.0020546000000000, -0.0008215700000000, -0.0046375200000000 ] - [ 0.0001686300000000, 0.0000592000000000, -0.0000656200000000 ] - [ 0.0019693100000000, 0.0009842000000000, 0.0033050600000000 ] - [ -0.0009396400000000, -0.0005233700000000, 0.0000572800000000 ] - [ 0.0016067100000000, -0.0014158800000000, 0.0016306200000000 ] - [ 0.0020194200000000, 0.0015918100000000, 0.0019798400000000 ] - [ 0.0001492400000000, 0.0000660800000000, 0.0000490700000000 ] - [ 0.0061948400000000, 0.0012338000000000, 0.0018658100000000 ] - [ -0.0039050600000000, 0.0010830300000000, -0.0017653600000000 ] - [ 0.0015252700000000, -0.0003948800000000, 0.0004279900000000 ] - [ -0.0052156800000000, -0.0017399500000000, 0.0023071200000000 ] - [ -0.0001252200000000, -0.0001751200000000, -0.0002513800000000 ] - [ -0.0013309700000000, -0.0059788200000000, 0.0009845800000000 ] - [ 0.0017928600000000, -0.0001885100000000, -0.0026351100000000 ] - [ -0.0003060300000000, 0.0004548100000000, 0.0002078400000000 ] - [ 0.0006375300000000, -0.0001058900000000, -0.0000398500000000 ] - [ -0.0030878400000000, -0.0021823300000000, -0.0010183600000000 ] - [ 0.0058844200000000, -0.0002486000000000, -0.0002070500000000 ] - [ -0.0039559900000000, -0.0002091200000000, -0.0016963700000000 ] - [ 0.0001883400000000, -0.0005240200000000, 0.0003395000000000 ] - [ -0.0002935300000000, 0.0000545100000000, -0.0000366800000000 ] - [ 0.0198541100000000, 0.0308237700000000, -0.0113426100000000 ] - [ 0.0007964300000000, 0.0010593100000000, 0.0011104400000000 ] - [ 0.0001403700000000, 0.0003700700000000, 0.0000623400000000 ] - [ -0.0003467300000000, -0.0002802200000000, 0.0001301600000000 ] - [ 0.0001462200000000, -0.0030883100000000, 0.0014924300000000 ] - [ 0.0015482700000000, -0.0023132300000000, 0.0017335300000000 ] - [ -0.0002814300000000, 0.0004945900000000, 0.0003014600000000 ] - [ 0.0010528000000000, -0.0002588100000000, -0.0012713100000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0153044400000000, -0.0061306100000000, -0.0004464600000000 ] - [ -0.0033998500000000, 0.0000220900000000, 0.0001415600000000 ] - [ -0.0035069500000000, -0.0058616500000000, 0.0140468700000000 ] - [ 0.0004164900000000, 0.0006663400000000, 0.0011857000000000 ] - [ -0.0086286000000000, 0.0004453700000000, -0.0269190900000000 ] - [ -0.0339865100000000, 0.0305019700000000, 0.0000973400000000 ] - [ 0.0020381300000000, -0.0002556600000000, -0.0002222400000000 ] - [ -0.0044982400000000, 0.0005727400000000, 0.0009795600000000 ] - [ 0.4565458900000000, 0.0274064700000000, -0.0078519500000000 ] - [ -0.0101829800000000, 0.0021206400000000, 0.0030368200000000 ] - [ 0.0022446100000000, -0.0014769000000000, 0.0008770600000000 ] - [ -0.0008934300000000, -0.0003537400000000, 0.0012636100000000 ] - [ 0.0021187000000000, 0.0035813000000000, -0.0008308800000000 ] - [ -0.0048808200000000, -0.0008145400000000, -0.0000705600000000 ] - [ 0.0034071500000000, -0.0015801400000000, -0.0003619200000000 ] - [ -0.0141472800000000, -0.0004262100000000, -0.0066433500000000 ] - [ -0.0481632500000000, 0.0270751200000000, -0.0002860500000000 ] - [ 0.0022132300000000, -0.0012051400000000, -0.0005797500000000 ] - [ -0.0031692900000000, 0.0020589500000000, -0.0003640000000000 ] - [ 0.0012690300000000, 0.0003059600000000, 0.0000001700000000 ] - [ -0.0059119300000000, -0.0047314700000000, 0.0034724400000000 ] - [ 0.0047508000000000, -0.0007278800000000, 0.0006830300000000 ] - [ -0.0008067600000000, 0.0013834200000000, 0.0004057000000000 ] - [ 0.0033417800000000, 0.0006431300000000, 0.0013610400000000 ] - [ -0.0451822200000000, -0.0191340000000000, 0.0354257600000000 ] - [ 0.0021486500000000, -0.0007373900000000, -0.0013096800000000 ] - [ -0.0011616900000000, -0.0005806200000000, -0.0003914700000000 ] - [ 0.0010532600000000, 0.0002083700000000, -0.0009572600000000 ] - [ -0.0009361100000000, -0.0013174800000000, 0.0006972300000000 ] - [ 0.0015963200000000, -0.0001583900000000, 0.0006791700000000 ] - [ -0.0035511700000000, 0.0027030700000000, 0.0048083000000000 ] - [ 0.0128620000000000, 0.0013113200000000, 0.0040512300000000 ] - [ -0.2075300600000000, 0.0345414600000000, 0.0464508300000000 ] - [ 0.0076180600000000, 0.0025183600000000, 0.0020388900000000 ] - [ -0.0000373800000000, 0.0004838800000000, -0.0004096600000000 ] - [ -0.0004745100000000, -0.0001703800000000, -0.0000192900000000 ] - [ -0.0004810900000000, -0.0020419500000000, 0.0007182200000000 ] - [ 0.0013524500000000, 0.0009097200000000, 0.0008622600000000 ] - [ -0.0025880300000000, -0.0005966300000000, 0.0006791200000000 ] - [ 0.0060534200000000, -0.0004314500000000, -0.0013391200000000 ] - [ -0.1040847400000000, -0.0609550000000000, -0.0769942100000000 ] - [ 0.0083771800000000, -0.0037956600000000, -0.0074785100000000 ] - [ -0.0020490400000000, 0.0015189000000000, 0.0007728800000000 ] - [ 0.0010892800000000, 0.0004967400000000, -0.0004645400000000 ] - [ -0.0032155000000000, -0.0013847700000000, 0.0004157200000000 ] - [ 0.0027438300000000, -0.0005968400000000, -0.0003896000000000 ] - [ 0.0003611400000000, 0.0005795900000000, -0.0001532400000000 ] - [ 0.0023946300000000, 0.0008740200000000, 0.0027018100000000 ] - [ -0.0041843100000000, 0.0044660200000000, 0.0018812000000000 ] - [ 0.0008665100000000, 0.0002612700000000, 0.0003387900000000 ] - [ 0.0091134500000000, 0.0081712900000000, -0.0075289800000000 ] - [ -0.0008755700000000, -0.0003276700000000, -0.0045126600000000 ] - [ 0.0008089800000000, -0.0002854900000000, 0.0010730300000000 ] - [ -0.0001927000000000, -0.0065557200000000, 0.0079068700000000 ] - [ -0.0008090700000000, -0.0005648100000000, -0.0003875900000000 ] - [ 0.0004990500000000, -0.0027040900000000, 0.0007754000000000 ] - [ 0.0033304300000000, 0.0204679800000000, -0.0039702100000000 ] - [ 0.0006255900000000, 0.0006359600000000, 0.0005318000000000 ] - [ 0.0013903300000000, 0.0005129600000000, -0.0011977700000000 ] - [ -0.0019028600000000, -0.0010211300000000, -0.0012434500000000 ] - [ 0.0069129800000000, -0.0033250200000000, 0.0031212500000000 ] - [ -0.0030683500000000, -0.0095035800000000, -0.0014377200000000 ] - [ -0.0004537900000000, -0.0000885400000000, 0.0004676000000000 ] - [ 0.0007430100000000, -0.0005716700000000, -0.0006935800000000 ] - [ 0.0025171200000000, -0.0015448400000000, -0.0024887600000000 ] - [ -0.0005670400000000, -0.0003255900000000, -0.0001786300000000 ] - [ -0.0149755500000000, -0.0176091300000000, 0.0074482800000000 ] - [ -0.0018756200000000, 0.0008829900000000, 0.0045257800000000 ] - [ 0.0000195800000000, 0.0000016400000000, 0.0001867500000000 ] - [ -0.0017813200000000, -0.0010442600000000, -0.0034059000000000 ] - [ 0.0007521600000000, 0.0005853100000000, -0.0001747600000000 ] - [ -0.0017942500000000, 0.0013614200000000, -0.0015234700000000 ] - [ -0.0022598400000000, -0.0014182400000000, -0.0020006300000000 ] - [ -0.0003889100000000, -0.0002215600000000, -0.0000193200000000 ] - [ -0.0059750900000000, -0.0010828000000000, -0.0018456800000000 ] - [ 0.0041317300000000, -0.0012385800000000, 0.0017401300000000 ] - [ -0.0012772800000000, 0.0002356800000000, -0.0003981200000000 ] - [ 0.0054133300000000, 0.0018967000000000, -0.0023328700000000 ] - [ -0.0001175000000000, 0.0000204300000000, 0.0002215500000000 ] - [ 0.0011422800000000, 0.0061788300000000, -0.0009404700000000 ] - [ -0.0017717600000000, 0.0007032100000000, 0.0024218700000000 ] - [ 0.0003207500000000, -0.0009716800000000, -0.0000305200000000 ] - [ -0.0006487500000000, 0.0006258800000000, 0.0002255900000000 ] - [ 0.0030487200000000, 0.0016568600000000, 0.0008113600000000 ] - [ -0.0059290100000000, -0.0002709300000000, 0.0003772800000000 ] - [ 0.0039270300000000, 0.0007426500000000, 0.0015171100000000 ] - [ -0.0001786200000000, 0.0000056000000000, -0.0005150000000000 ] - [ 0.0003081700000000, 0.0004643300000000, 0.0002168400000000 ] - [ -0.0195568600000000, -0.0306052600000000, 0.0108675500000000 ] - [ -0.0006916000000000, -0.0011822300000000, -0.0007606400000000 ] - [ -0.0002357600000000, -0.0002404200000000, 0.0002873400000000 ] - [ 0.0002436200000000, 0.0001389000000000, -0.0004787400000000 ] - [ -0.0002352000000000, 0.0029885400000000, -0.0011546000000000 ] - [ -0.0016444400000000, 0.0024420300000000, -0.0020765200000000 ] - [ 0.0003772100000000, -0.0006209500000000, -0.0006465700000000 ] - [ -0.0009340100000000, 0.0004132800000000, 0.0016303000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0231432300000000, 0.0433869400000000, -0.0052229700000000 ] - [ -0.0013054600000000, 0.0045809500000000, -0.0010080500000000 ] - [ 0.0083714100000000, 0.0092951600000000, -0.0161086700000000 ] - [ -0.0005429300000000, -0.0024361400000000, -0.0011596200000000 ] - [ 0.0035517900000000, -0.0107971100000000, 0.0175160100000000 ] - [ -0.0142727300000000, 0.0009339100000000, 0.0028089900000000 ] - [ 0.0006522500000000, 0.0033584300000000, 0.0002443200000000 ] - [ -0.0037564600000000, 0.0027613300000000, 0.0069674500000000 ] - [ -0.0213428600000000, -0.4776688200000000, 0.0249851000000000 ] - [ 0.0023833300000000, 0.0018696400000000, 0.0017046200000000 ] - [ -0.0017375000000000, 0.0145788600000000, 0.0054130200000000 ] - [ 0.0001020400000000, -0.0019311600000000, 0.0000467200000000 ] - [ -0.0038629900000000, 0.0031393100000000, -0.0170615000000000 ] - [ -0.0010476900000000, 0.0090755100000000, -0.0001332700000000 ] - [ -0.0013324900000000, 0.0034807900000000, 0.0014458100000000 ] - [ 0.0006851000000000, -0.0089517100000000, -0.0003574900000000 ] - [ -0.0249156900000000, 0.2398713900000000, -0.0144830300000000 ] - [ -0.0004638600000000, -0.0026973600000000, -0.0001294200000000 ] - [ 0.0002903600000000, -0.0084251500000000, 0.0011478000000000 ] - [ 0.0001296400000000, 0.0017991900000000, 0.0000170200000000 ] - [ 0.0027708900000000, 0.0082629800000000, 0.0060882400000000 ] - [ -0.0006113500000000, -0.0049272600000000, -0.0005629300000000 ] - [ 0.0005517900000000, -0.0035621300000000, -0.0003658700000000 ] - [ -0.0009287400000000, 0.0055708600000000, -0.0016180500000000 ] - [ 0.0204717700000000, 0.0651892100000000, -0.0704507000000000 ] - [ -0.0004077200000000, 0.0002812900000000, -0.0006010000000000 ] - [ 0.0022862300000000, -0.0109692100000000, -0.0037942100000000 ] - [ 0.0000955700000000, -0.0002806100000000, 0.0008618100000000 ] - [ -0.0004699100000000, -0.0009525700000000, 0.0020256200000000 ] - [ 0.0008078500000000, -0.0029247600000000, 0.0001580500000000 ] - [ 0.0011443000000000, -0.0009598300000000, -0.0041189500000000 ] - [ 0.0010260300000000, 0.0020695000000000, 0.0007200000000000 ] - [ -0.0359559300000000, 0.0519258800000000, 0.0054745000000000 ] - [ -0.0028668800000000, -0.0029701500000000, -0.0020930500000000 ] - [ -0.0000799500000000, -0.0039906000000000, -0.0017016500000000 ] - [ -0.0004757200000000, 0.0006627600000000, -0.0001681600000000 ] - [ 0.0028732400000000, -0.0009234200000000, 0.0024553700000000 ] - [ -0.0009371500000000, -0.0065732200000000, 0.0015107200000000 ] - [ 0.0012693400000000, -0.0010103100000000, -0.0000750700000000 ] - [ -0.0042637200000000, 0.0054471200000000, 0.0014480000000000 ] - [ 0.0587743200000000, 0.0795367800000000, 0.0542026500000000 ] - [ 0.0000468800000000, 0.0008931400000000, -0.0005135700000000 ] - [ 0.0017561000000000, -0.0045470100000000, -0.0025248200000000 ] - [ 0.0003248500000000, -0.0000795900000000, -0.0006882600000000 ] - [ -0.0016705700000000, -0.0073590500000000, 0.0101590700000000 ] - [ 0.0023238400000000, -0.0042562900000000, 0.0013727100000000 ] - [ -0.0005776500000000, -0.0009285800000000, 0.0010755800000000 ] - [ 0.0007345800000000, 0.0020545100000000, 0.0012560800000000 ] - [ -0.0086743300000000, -0.0042937800000000, -0.0080335500000000 ] - [ -0.0002996000000000, -0.0015064000000000, 0.0002250400000000 ] - [ -0.0076502400000000, -0.0067159600000000, 0.0045442500000000 ] - [ -0.0011887200000000, 0.0020496000000000, -0.0001309000000000 ] - [ -0.0000910000000000, 0.0019240400000000, 0.0004424700000000 ] - [ 0.0031357100000000, -0.0018870400000000, 0.0025142200000000 ] - [ -0.0019973100000000, -0.0031284400000000, 0.0015844900000000 ] - [ 0.0179659900000000, -0.0085373900000000, -0.0040262300000000 ] - [ -0.0060321000000000, 0.0087402200000000, 0.0019796100000000 ] - [ -0.0002560000000000, -0.0034166400000000, 0.0000115400000000 ] - [ -0.0004253700000000, -0.0014937700000000, 0.0009772100000000 ] - [ 0.0013999000000000, 0.0026251400000000, 0.0017809000000000 ] - [ -0.0032460300000000, 0.0071628000000000, -0.0012710400000000 ] - [ 0.0049922200000000, -0.0064196900000000, -0.0005393900000000 ] - [ -0.0002283100000000, -0.0018821300000000, -0.0000167800000000 ] - [ 0.0009352800000000, 0.0020647200000000, -0.0022037700000000 ] - [ -0.0027055600000000, 0.0035338800000000, 0.0038254100000000 ] - [ 0.0000656100000000, 0.0006422300000000, 0.0003666900000000 ] - [ 0.0133813000000000, 0.0118275100000000, -0.0027982300000000 ] - [ 0.0000357600000000, -0.0011409000000000, 0.0012610400000000 ] - [ 0.0009027700000000, -0.0011524500000000, -0.0008010400000000 ] - [ -0.0020611300000000, -0.0015024800000000, -0.0023184400000000 ] - [ 0.0027450100000000, 0.0036805800000000, -0.0027536300000000 ] - [ -0.0028716700000000, 0.0037566700000000, -0.0044297500000000 ] - [ 0.0046048200000000, -0.0026293000000000, 0.0002872900000000 ] - [ 0.0004885500000000, 0.0007782500000000, -0.0001873700000000 ] - [ 0.0045892900000000, 0.0014514100000000, 0.0013196800000000 ] - [ 0.0024028800000000, -0.0023753800000000, -0.0006929000000000 ] - [ 0.0005634800000000, -0.0005146100000000, 0.0002230600000000 ] - [ 0.0001663100000000, 0.0047251300000000, -0.0032517600000000 ] - [ 0.0008135100000000, 0.0006911100000000, 0.0005577400000000 ] - [ -0.0271963100000000, 0.0148738700000000, 0.0070401800000000 ] - [ -0.0001548000000000, 0.0016463200000000, -0.0013586800000000 ] - [ -0.0004621000000000, 0.0020276600000000, -0.0004566800000000 ] - [ 0.0000511900000000, 0.0001580600000000, 0.0001196100000000 ] - [ -0.0028836800000000, -0.0040766400000000, -0.0030931200000000 ] - [ 0.0007696100000000, -0.0024627900000000, -0.0001150300000000 ] - [ -0.0017610900000000, 0.0027322200000000, 0.0031724900000000 ] - [ -0.0000989200000000, 0.0005792700000000, 0.0001653600000000 ] - [ 0.0000906600000000, 0.0003188400000000, 0.0001416000000000 ] - [ 0.0036261600000000, -0.0170270900000000, 0.0014479100000000 ] - [ 0.0001387500000000, 0.0023701100000000, 0.0004781900000000 ] - [ -0.0007069600000000, 0.0026616500000000, 0.0004823700000000 ] - [ -0.0002177300000000, -0.0018740900000000, 0.0001794300000000 ] - [ -0.0027892400000000, -0.0032840300000000, -0.0004796700000000 ] - [ -0.0014238800000000, 0.0074033600000000, -0.0024077900000000 ] - [ -0.0004145400000000, 0.0014036500000000, -0.0001764500000000 ] - [ -0.0007688900000000, -0.0044106800000000, 0.0002494600000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0233594700000000, -0.0428489900000000, 0.0050155500000000 ] - [ 0.0011027800000000, -0.0047830600000000, 0.0011428400000000 ] - [ -0.0082352900000000, -0.0090116500000000, 0.0163588300000000 ] - [ 0.0007348800000000, 0.0022371600000000, 0.0010094300000000 ] - [ -0.0033498000000000, 0.0105785000000000, -0.0173196600000000 ] - [ 0.0145822700000000, -0.0006066500000000, -0.0029450300000000 ] - [ -0.0008554800000000, -0.0035614300000000, -0.0003832400000000 ] - [ 0.0035488200000000, -0.0025706900000000, -0.0067965400000000 ] - [ 0.0271144100000000, 0.4621471300000000, -0.0226907200000000 ] - [ -0.0021103000000000, -0.0021045100000000, -0.0021899000000000 ] - [ 0.0014684800000000, -0.0143514600000000, -0.0058982600000000 ] - [ -0.0003584600000000, 0.0016633700000000, 0.0004304100000000 ] - [ 0.0035889400000000, -0.0034049600000000, 0.0165747900000000 ] - [ 0.0008261800000000, -0.0088197400000000, 0.0006149800000000 ] - [ 0.0015839300000000, -0.0037095500000000, -0.0009748200000000 ] - [ -0.0004243200000000, 0.0091776100000000, -0.0001389200000000 ] - [ 0.0224836600000000, -0.2249362700000000, 0.0132207100000000 ] - [ 0.0004524100000000, 0.0027146400000000, 0.0001902500000000 ] - [ -0.0002746600000000, 0.0084271400000000, -0.0011121800000000 ] - [ -0.0001229400000000, -0.0017495100000000, -0.0000731700000000 ] - [ -0.0027537100000000, -0.0081913000000000, -0.0060024000000000 ] - [ 0.0006089600000000, 0.0048830400000000, 0.0005080700000000 ] - [ -0.0005524200000000, 0.0035829500000000, 0.0003034500000000 ] - [ 0.0009109300000000, -0.0055767100000000, 0.0016701700000000 ] - [ -0.0204620600000000, -0.0646528000000000, 0.0718836000000000 ] - [ 0.0006541600000000, -0.0004834400000000, 0.0005006400000000 ] - [ -0.0025346800000000, 0.0112148400000000, 0.0037237800000000 ] - [ -0.0003451600000000, 0.0000814200000000, -0.0007623200000000 ] - [ 0.0002238600000000, 0.0007603600000000, -0.0021245100000000 ] - [ -0.0010660000000000, 0.0031286100000000, -0.0000714700000000 ] - [ -0.0008818600000000, 0.0007413000000000, 0.0042219900000000 ] - [ -0.0007501400000000, -0.0018738600000000, -0.0008013200000000 ] - [ 0.0357595300000000, -0.0509318100000000, -0.0053465600000000 ] - [ 0.0031711400000000, 0.0024845700000000, 0.0020493800000000 ] - [ -0.0002462300000000, 0.0044459400000000, 0.0016694500000000 ] - [ 0.0001439800000000, -0.0011038100000000, 0.0001954700000000 ] - [ -0.0032126700000000, 0.0004865200000000, -0.0024848800000000 ] - [ 0.0005847100000000, 0.0070462300000000, -0.0014899900000000 ] - [ -0.0009339100000000, 0.0005461000000000, 0.0001011700000000 ] - [ 0.0045773200000000, -0.0049838600000000, -0.0014650500000000 ] - [ -0.0609635700000000, -0.0804110900000000, -0.0567127300000000 ] - [ -0.0002016700000000, -0.0005921900000000, 0.0009190300000000 ] - [ -0.0015910900000000, 0.0042120800000000, 0.0029227000000000 ] - [ -0.0001690300000000, 0.0004089600000000, 0.0002742800000000 ] - [ 0.0018523800000000, 0.0076994900000000, -0.0097534900000000 ] - [ -0.0021737000000000, 0.0039284100000000, -0.0017738000000000 ] - [ 0.0004223900000000, 0.0012326800000000, -0.0014614900000000 ] - [ -0.0008996900000000, -0.0023917000000000, -0.0008431500000000 ] - [ 0.0085997000000000, 0.0042865100000000, 0.0077259000000000 ] - [ 0.0002863700000000, 0.0014758700000000, 0.0000211300000000 ] - [ 0.0076835900000000, 0.0067080500000000, -0.0042840900000000 ] - [ 0.0012046900000000, -0.0020802100000000, -0.0001207300000000 ] - [ 0.0001009600000000, -0.0019519600000000, -0.0002002300000000 ] - [ -0.0031464200000000, 0.0018786300000000, -0.0027780400000000 ] - [ 0.0019866500000000, 0.0031058300000000, -0.0018251300000000 ] - [ -0.0179963200000000, 0.0085472000000000, 0.0042828400000000 ] - [ 0.0058069900000000, -0.0082635900000000, -0.0019975000000000 ] - [ 0.0000664300000000, 0.0030074800000000, 0.0000468000000000 ] - [ 0.0006255600000000, 0.0018891600000000, -0.0009326000000000 ] - [ -0.0011851500000000, -0.0030134800000000, -0.0018052600000000 ] - [ 0.0034268900000000, -0.0075476000000000, 0.0013151100000000 ] - [ -0.0048675100000000, 0.0068774100000000, 0.0005071600000000 ] - [ 0.0000304900000000, 0.0014718500000000, -0.0000383200000000 ] - [ -0.0011304300000000, -0.0016443000000000, 0.0022468700000000 ] - [ 0.0024983900000000, -0.0035765500000000, -0.0039182800000000 ] - [ -0.0002470400000000, -0.0005780500000000, -0.0002463300000000 ] - [ -0.0133232800000000, -0.0118652700000000, 0.0028744500000000 ] - [ 0.0001342200000000, 0.0012132200000000, -0.0013700900000000 ] - [ -0.0007205500000000, 0.0012166400000000, 0.0009180500000000 ] - [ 0.0022506700000000, 0.0014687500000000, 0.0022136000000000 ] - [ -0.0029282000000000, -0.0036223400000000, 0.0026330900000000 ] - [ 0.0026900600000000, -0.0038126900000000, 0.0045315500000000 ] - [ -0.0048036800000000, 0.0027541700000000, -0.0003091300000000 ] - [ -0.0007284400000000, -0.0009338500000000, 0.0002161700000000 ] - [ -0.0043667900000000, -0.0012949000000000, -0.0012998300000000 ] - [ -0.0021565000000000, 0.0022116900000000, 0.0006738000000000 ] - [ -0.0003191000000000, 0.0003562300000000, -0.0001930700000000 ] - [ 0.0000892900000000, -0.0045825300000000, 0.0032556500000000 ] - [ -0.0010478600000000, -0.0008468400000000, -0.0005884600000000 ] - [ 0.0269343100000000, -0.0146165200000000, -0.0070201000000000 ] - [ 0.0001623400000000, -0.0011236100000000, 0.0011544500000000 ] - [ 0.0004695500000000, -0.0025521700000000, 0.0006353300000000 ] - [ -0.0000623400000000, 0.0003646200000000, 0.0000618900000000 ] - [ 0.0028518800000000, 0.0035381600000000, 0.0028714900000000 ] - [ -0.0007692600000000, 0.0019367300000000, 0.0003016500000000 ] - [ 0.0017545000000000, -0.0022084300000000, -0.0033980000000000 ] - [ 0.0001107100000000, -0.0010968100000000, -0.0003411700000000 ] - [ -0.0000779200000000, 0.0001985500000000, 0.0000388300000000 ] - [ -0.0035283600000000, 0.0170095400000000, -0.0017897100000000 ] - [ -0.0000493800000000, -0.0024853300000000, -0.0001363700000000 ] - [ 0.0006059600000000, -0.0025236000000000, -0.0001297600000000 ] - [ 0.0001163800000000, 0.0017272500000000, -0.0005273400000000 ] - [ 0.0026890400000000, 0.0031429200000000, 0.0008309700000000 ] - [ 0.0013314100000000, -0.0073383600000000, 0.0020851200000000 ] - [ 0.0005104800000000, -0.0015262000000000, -0.0001693200000000 ] - [ 0.0008692200000000, 0.0045207000000000, 0.0000916300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006695100000000, -0.0026215300000000, -0.0071017200000000 ] - [ 0.0018355700000000, -0.0006398200000000, 0.0008790900000000 ] - [ -0.0267768400000000, -0.0260248200000000, 0.0188226200000000 ] - [ 0.0028186600000000, -0.0017753800000000, 0.0079925600000000 ] - [ 0.0145688000000000, 0.0061031100000000, 0.0291189600000000 ] - [ -0.0052476000000000, 0.0066470300000000, -0.0081135000000000 ] - [ -0.0014479800000000, -0.0007915700000000, 0.0042182300000000 ] - [ -0.0024293500000000, 0.0025819100000000, -0.0015738300000000 ] - [ 0.0156968000000000, 0.0289592400000000, -0.4535569300000000 ] - [ 0.0034290300000000, 0.0018214800000000, 0.0031951400000000 ] - [ -0.0012507600000000, -0.0055323800000000, -0.0041040500000000 ] - [ 0.0009036600000000, 0.0000715300000000, 0.0044721500000000 ] - [ 0.0004598100000000, -0.0168153800000000, 0.0027867900000000 ] - [ -0.0004398400000000, -0.0002485500000000, -0.0034681700000000 ] - [ 0.0007231500000000, -0.0013408500000000, 0.0134688300000000 ] - [ -0.0063131500000000, 0.0002395500000000, -0.0094880900000000 ] - [ -0.0010488600000000, -0.0141858600000000, 0.0315162800000000 ] - [ -0.0007121200000000, -0.0012195400000000, -0.0003272600000000 ] - [ 0.0003508700000000, 0.0107623200000000, -0.0003604100000000 ] - [ -0.0006433500000000, -0.0000090800000000, -0.0021340400000000 ] - [ -0.0002990800000000, 0.0110345100000000, -0.0086250900000000 ] - [ 0.0001343600000000, 0.0000456400000000, 0.0016873800000000 ] - [ 0.0000837100000000, 0.0003712500000000, -0.0026599900000000 ] - [ 0.0008775200000000, -0.0017223000000000, 0.0011570900000000 ] - [ -0.0373450900000000, -0.0754351500000000, 0.2264265200000000 ] - [ -0.0010404300000000, 0.0004246800000000, -0.0030046800000000 ] - [ -0.0008052200000000, 0.0034376300000000, 0.0033684700000000 ] - [ -0.0009221500000000, -0.0004274000000000, -0.0021379500000000 ] - [ 0.0014011800000000, 0.0037397800000000, -0.0045592200000000 ] - [ 0.0001781600000000, -0.0006901300000000, 0.0018200100000000 ] - [ 0.0016900000000000, -0.0040069700000000, -0.0089137300000000 ] - [ 0.0051491800000000, 0.0010356900000000, 0.0066200200000000 ] - [ -0.0500882100000000, 0.0048877500000000, 0.0442239000000000 ] - [ -0.0034649100000000, -0.0031916100000000, -0.0029242900000000 ] - [ 0.0017382900000000, 0.0016757600000000, 0.0003960600000000 ] - [ -0.0012314600000000, -0.0017599700000000, -0.0019649000000000 ] - [ -0.0018908600000000, 0.0036821200000000, -0.0002982800000000 ] - [ 0.0007157000000000, -0.0007394300000000, 0.0021800000000000 ] - [ 0.0006179300000000, 0.0005196800000000, -0.0036445600000000 ] - [ 0.0123521400000000, -0.0016927300000000, -0.0011488000000000 ] - [ 0.0736875600000000, 0.0543914200000000, 0.1217694200000000 ] - [ 0.0000732300000000, -0.0002777400000000, 0.0000848200000000 ] - [ -0.0003666100000000, 0.0008227600000000, -0.0016158700000000 ] - [ 0.0007695700000000, -0.0003934900000000, -0.0021664700000000 ] - [ 0.0002795600000000, 0.0017982600000000, 0.0029799100000000 ] - [ -0.0002257600000000, 0.0000012200000000, 0.0014546300000000 ] - [ -0.0006620900000000, 0.0022299600000000, -0.0112038400000000 ] - [ 0.0000661200000000, 0.0003466800000000, -0.0005646200000000 ] - [ -0.0001038200000000, -0.0036778900000000, 0.0030227700000000 ] - [ -0.0000984600000000, 0.0001615100000000, -0.0014409900000000 ] - [ -0.0002536600000000, -0.0043460800000000, 0.0178116400000000 ] - [ 0.0023148700000000, -0.0008985600000000, -0.0040409400000000 ] - [ -0.0007695100000000, -0.0007644200000000, -0.0044651900000000 ] - [ -0.0051175400000000, 0.0020420500000000, 0.0036269800000000 ] - [ 0.0001076100000000, -0.0000621700000000, -0.0014384500000000 ] - [ -0.0018067100000000, 0.0004262500000000, 0.0030422500000000 ] - [ 0.0014377200000000, 0.0041675500000000, 0.0003363100000000 ] - [ -0.0006181000000000, -0.0010267000000000, 0.0001540800000000 ] - [ 0.0008660000000000, 0.0013335600000000, -0.0000822400000000 ] - [ -0.0037960600000000, -0.0026804100000000, -0.0063761700000000 ] - [ -0.0053089900000000, 0.0032648300000000, -0.0024394900000000 ] - [ 0.0025176300000000, -0.0044464800000000, 0.0021260300000000 ] - [ -0.0002671300000000, -0.0002227100000000, -0.0008134100000000 ] - [ 0.0024682000000000, -0.0026731600000000, -0.0015218500000000 ] - [ -0.0001567900000000, 0.0013798300000000, 0.0006779800000000 ] - [ 0.0004369100000000, 0.0005222100000000, 0.0010220400000000 ] - [ 0.0126725600000000, 0.0155944000000000, -0.0223811300000000 ] - [ -0.0010803800000000, 0.0004375100000000, 0.0003942500000000 ] - [ -0.0017924100000000, 0.0017320200000000, 0.0030256600000000 ] - [ 0.0022699200000000, -0.0008438400000000, 0.0010569900000000 ] - [ -0.0006753600000000, -0.0004153900000000, 0.0006190000000000 ] - [ -0.0008034400000000, 0.0000617200000000, -0.0010536500000000 ] - [ 0.0010469800000000, 0.0005704000000000, -0.0003052900000000 ] - [ -0.0004896300000000, -0.0004535900000000, 0.0005596100000000 ] - [ -0.0005637400000000, 0.0003865100000000, 0.0014083100000000 ] - [ -0.0034319900000000, 0.0009320400000000, 0.0036292600000000 ] - [ 0.0009316500000000, -0.0006538600000000, 0.0008330100000000 ] - [ 0.0033196900000000, -0.0059972200000000, 0.0005352300000000 ] - [ 0.0001687900000000, 0.0001725700000000, 0.0003227200000000 ] - [ 0.0029642800000000, 0.0004838600000000, -0.0020762500000000 ] - [ -0.0005584000000000, 0.0001322000000000, 0.0006185700000000 ] - [ -0.0000242000000000, 0.0002233700000000, -0.0008622200000000 ] - [ -0.0002249600000000, 0.0000757100000000, 0.0011748500000000 ] - [ 0.0052756100000000, 0.0031908900000000, 0.0102299700000000 ] - [ 0.0027172200000000, -0.0006528700000000, -0.0013867900000000 ] - [ -0.0020199000000000, 0.0036678200000000, 0.0019560300000000 ] - [ 0.0003009300000000, -0.0004151700000000, 0.0000129800000000 ] - [ 0.0002779400000000, 0.0008735400000000, 0.0021171900000000 ] - [ -0.0063345800000000, -0.0052072200000000, 0.0009834300000000 ] - [ 0.0004870600000000, 0.0017101900000000, 0.0005138200000000 ] - [ -0.0003005900000000, -0.0000413100000000, 0.0000780500000000 ] - [ 0.0009341700000000, 0.0037193200000000, 0.0010458100000000 ] - [ 0.0000105500000000, -0.0027183400000000, 0.0008543800000000 ] - [ -0.0006823000000000, 0.0027242800000000, -0.0015248600000000 ] - [ 0.0002119300000000, -0.0000957700000000, 0.0003006000000000 ] - [ -0.0030779200000000, 0.0022177400000000, 0.0031405400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008864200000000, 0.0027267500000000, 0.0069873900000000 ] - [ -0.0020512000000000, 0.0004653700000000, -0.0007176900000000 ] - [ 0.0269461700000000, 0.0261250500000000, -0.0185285300000000 ] - [ -0.0025809300000000, 0.0015423200000000, -0.0081531200000000 ] - [ -0.0146175400000000, -0.0064709400000000, -0.0290436800000000 ] - [ 0.0053916000000000, -0.0063953700000000, 0.0079621500000000 ] - [ 0.0012629000000000, 0.0006118700000000, -0.0043854700000000 ] - [ 0.0022204100000000, -0.0023678200000000, 0.0016825500000000 ] - [ -0.0088114800000000, -0.0187885000000000, 0.4432176100000000 ] - [ -0.0031520500000000, -0.0020748300000000, -0.0036634600000000 ] - [ 0.0009892100000000, 0.0057785900000000, 0.0035929200000000 ] - [ -0.0011439800000000, -0.0003097400000000, -0.0039911900000000 ] - [ -0.0007486100000000, 0.0168214500000000, -0.0032285200000000 ] - [ 0.0001837000000000, 0.0005011300000000, 0.0039438800000000 ] - [ -0.0004823900000000, 0.0010796800000000, -0.0130348200000000 ] - [ 0.0065402000000000, 0.0000214500000000, 0.0089517500000000 ] - [ 0.0011080100000000, 0.0132474900000000, -0.0313132700000000 ] - [ 0.0007004700000000, 0.0012480900000000, 0.0003787400000000 ] - [ -0.0003364200000000, -0.0107618500000000, 0.0004141200000000 ] - [ 0.0006423900000000, 0.0000456600000000, 0.0020818600000000 ] - [ 0.0003614700000000, -0.0111755800000000, 0.0088056800000000 ] - [ -0.0001267100000000, -0.0000887800000000, -0.0017409800000000 ] - [ -0.0000844500000000, -0.0003395200000000, 0.0026105700000000 ] - [ -0.0008836400000000, 0.0016926500000000, -0.0010887200000000 ] - [ 0.0346187900000000, 0.0698689600000000, -0.2141128300000000 ] - [ 0.0012756000000000, -0.0006109400000000, 0.0028948700000000 ] - [ 0.0005545400000000, -0.0032145200000000, -0.0034531200000000 ] - [ 0.0006766000000000, 0.0002238400000000, 0.0022250300000000 ] - [ -0.0016628400000000, -0.0039886800000000, 0.0044834100000000 ] - [ -0.0004299800000000, 0.0008952200000000, -0.0017237200000000 ] - [ -0.0014350100000000, 0.0038480900000000, 0.0090625200000000 ] - [ -0.0048744500000000, -0.0008274500000000, -0.0066858000000000 ] - [ 0.0505829800000000, -0.0044982700000000, -0.0436817500000000 ] - [ 0.0037652300000000, 0.0027222800000000, 0.0028631100000000 ] - [ -0.0020805000000000, -0.0012300800000000, -0.0004143600000000 ] - [ 0.0008870900000000, 0.0012960800000000, 0.0019945700000000 ] - [ 0.0016000600000000, -0.0041685900000000, 0.0002491600000000 ] - [ -0.0010457200000000, 0.0011930900000000, -0.0021491400000000 ] - [ -0.0002838300000000, -0.0009611600000000, 0.0036764200000000 ] - [ -0.0119443000000000, 0.0021583800000000, 0.0011161100000000 ] - [ -0.0776028700000000, -0.0577657600000000, -0.1246833300000000 ] - [ -0.0002307900000000, 0.0006110100000000, 0.0002976100000000 ] - [ 0.0005302500000000, -0.0011641300000000, 0.0020520300000000 ] - [ -0.0006165600000000, 0.0007145000000000, 0.0017630700000000 ] - [ -0.0001480900000000, -0.0014984000000000, -0.0026211300000000 ] - [ 0.0003811000000000, -0.0003210200000000, -0.0018754100000000 ] - [ 0.0005069600000000, -0.0019038600000000, 0.0108653200000000 ] - [ -0.0002411900000000, -0.0006707900000000, 0.0009943700000000 ] - [ 0.0000946600000000, 0.0036958300000000, -0.0032192600000000 ] - [ 0.0000884700000000, -0.0001957600000000, 0.0016867900000000 ] - [ 0.0002898800000000, 0.0043656900000000, -0.0175043400000000 ] - [ -0.0023474700000000, 0.0008949500000000, 0.0037979900000000 ] - [ 0.0008008200000000, 0.0007557900000000, 0.0047221400000000 ] - [ 0.0051240200000000, -0.0020039200000000, -0.0038488400000000 ] - [ -0.0001283800000000, 0.0000245200000000, 0.0011930600000000 ] - [ 0.0017295400000000, -0.0003662600000000, -0.0027708800000000 ] - [ -0.0016134500000000, -0.0036948000000000, -0.0004283500000000 ] - [ 0.0004212700000000, 0.0006103500000000, -0.0001093600000000 ] - [ -0.0006713100000000, -0.0009232700000000, 0.0001356800000000 ] - [ 0.0039832400000000, 0.0022799300000000, 0.0063458300000000 ] - [ 0.0055186100000000, -0.0036422500000000, 0.0024626200000000 ] - [ -0.0023143400000000, 0.0048287900000000, -0.0021868100000000 ] - [ 0.0000682900000000, -0.0001814500000000, 0.0007665600000000 ] - [ -0.0026407300000000, 0.0030710700000000, 0.0015763400000000 ] - [ -0.0000193600000000, -0.0014343200000000, -0.0007973800000000 ] - [ -0.0006186600000000, -0.0004540400000000, -0.0009035400000000 ] - [ -0.0124465600000000, -0.0155999400000000, 0.0224177500000000 ] - [ 0.0012874600000000, -0.0003909900000000, -0.0004928600000000 ] - [ 0.0019807900000000, -0.0016808500000000, -0.0029158500000000 ] - [ -0.0020823400000000, 0.0007756900000000, -0.0011758400000000 ] - [ 0.0005008500000000, 0.0004892500000000, -0.0007426200000000 ] - [ 0.0006265100000000, -0.0001318600000000, 0.0011865200000000 ] - [ -0.0012821100000000, -0.0004146600000000, 0.0002744300000000 ] - [ 0.0002453100000000, 0.0003021100000000, -0.0005305800000000 ] - [ 0.0007911600000000, -0.0002195300000000, -0.0013830200000000 ] - [ 0.0037261000000000, -0.0011052300000000, -0.0036910000000000 ] - [ -0.0006953000000000, 0.0005009000000000, -0.0008006100000000 ] - [ -0.0030904100000000, 0.0061464800000000, -0.0005678400000000 ] - [ -0.0004033900000000, -0.0003244500000000, -0.0003484000000000 ] - [ -0.0031260300000000, -0.0003730200000000, 0.0020664800000000 ] - [ 0.0005755200000000, 0.0003921900000000, -0.0007836700000000 ] - [ 0.0000354300000000, -0.0007366800000000, 0.0010452100000000 ] - [ 0.0002131900000000, 0.0004440300000000, -0.0009939000000000 ] - [ -0.0052793100000000, -0.0037159300000000, -0.0103813400000000 ] - [ -0.0027176500000000, 0.0001293200000000, 0.0015811600000000 ] - [ 0.0020107500000000, -0.0031616800000000, -0.0021249000000000 ] - [ -0.0002893800000000, -0.0001012800000000, -0.0001949000000000 ] - [ -0.0002685300000000, -0.0003508600000000, -0.0019384000000000 ] - [ 0.0064056200000000, 0.0052736800000000, -0.0012553600000000 ] - [ -0.0003887400000000, -0.0018299600000000, -0.0001598000000000 ] - [ 0.0002038100000000, 0.0001732700000000, 0.0002691900000000 ] - [ -0.0010222100000000, -0.0038247700000000, -0.0013951600000000 ] - [ -0.0001247600000000, 0.0025756700000000, -0.0004946400000000 ] - [ 0.0005790300000000, -0.0025846800000000, 0.0011692800000000 ] - [ -0.0001110300000000, -0.0000390100000000, -0.0006508800000000 ] - [ 0.0031573700000000, -0.0020905100000000, -0.0027834600000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0313410800000000, 0.0091937900000000, -0.0018863600000000 ] - [ -0.0010711700000000, 0.0003955400000000, -0.0009045000000000 ] - [ -0.0002479900000000, -0.0009592200000000, 0.0009998000000000 ] - [ -0.0002482900000000, 0.0002580400000000, 0.0003895400000000 ] - [ -0.0000692300000000, -0.0002572100000000, -0.0044353500000000 ] - [ -0.0052243300000000, 0.0061738100000000, -0.0015137200000000 ] - [ 0.0002935700000000, -0.0004052900000000, -0.0001702100000000 ] - [ -0.0040440400000000, 0.0024226000000000, 0.0079210900000000 ] - [ 0.0482064800000000, -0.0230429700000000, -0.0008510900000000 ] - [ -0.0020964300000000, 0.0003303000000000, 0.0004641800000000 ] - [ 0.0030413500000000, -0.0001742700000000, 0.0000934700000000 ] - [ -0.0013916200000000, 0.0000065800000000, 0.0008898500000000 ] - [ 0.0057687500000000, 0.0026551700000000, -0.0005675700000000 ] - [ -0.0048683600000000, 0.0007138200000000, 0.0001126400000000 ] - [ 0.0009407400000000, -0.0006823100000000, 0.0003285300000000 ] - [ -0.0032191400000000, -0.0007808100000000, -0.0011287900000000 ] - [ -0.1102180000000000, 0.0001736500000000, 0.0017640700000000 ] - [ 0.0006855400000000, -0.0003750600000000, 0.0001190500000000 ] - [ -0.0006740100000000, 0.0005868400000000, 0.0000160800000000 ] - [ 0.0004910500000000, -0.0000312000000000, -0.0001350900000000 ] - [ -0.0030096100000000, -0.0006351400000000, 0.0009961400000000 ] - [ 0.0010854500000000, -0.0004654000000000, 0.0001262000000000 ] - [ -0.0003361500000000, 0.0005039500000000, 0.0000480400000000 ] - [ 0.0039821100000000, 0.0004198700000000, -0.0003429900000000 ] - [ -0.0061872100000000, 0.0038859200000000, -0.0016121800000000 ] - [ 0.0006142100000000, -0.0002696700000000, -0.0003080700000000 ] - [ -0.0032380500000000, 0.0003119600000000, 0.0003175200000000 ] - [ 0.0007603600000000, 0.0002224700000000, -0.0004080400000000 ] - [ -0.0009733100000000, -0.0005826000000000, -0.0004630300000000 ] - [ 0.0026817900000000, -0.0011464200000000, -0.0002133700000000 ] - [ -0.0005038900000000, 0.0003198700000000, 0.0006815900000000 ] - [ 0.0027238400000000, 0.0006026000000000, 0.0011718400000000 ] - [ 0.0096169800000000, -0.0213648100000000, -0.0005499600000000 ] - [ 0.0017165300000000, 0.0003983300000000, 0.0004342700000000 ] - [ -0.0013512100000000, -0.0011588500000000, -0.0008582600000000 ] - [ 0.0002182400000000, -0.0002868000000000, 0.0003005800000000 ] - [ -0.0010000600000000, -0.0013154100000000, 0.0018370200000000 ] - [ 0.0018205000000000, 0.0024064200000000, 0.0000373200000000 ] - [ -0.0002881700000000, -0.0002739500000000, 0.0000309700000000 ] - [ 0.0016334700000000, 0.0007024200000000, -0.0001912700000000 ] - [ -0.0029799200000000, 0.0106408500000000, 0.0035415200000000 ] - [ 0.0018594500000000, -0.0008391600000000, -0.0014735300000000 ] - [ -0.0020865400000000, 0.0016438600000000, 0.0010389300000000 ] - [ 0.0007867900000000, 0.0001729800000000, -0.0008262500000000 ] - [ -0.0027551500000000, 0.0034340900000000, -0.0048378400000000 ] - [ 0.0033082500000000, -0.0026766100000000, 0.0016331400000000 ] - [ -0.0002017400000000, 0.0004218500000000, -0.0004913600000000 ] - [ 0.0005210800000000, 0.0000827600000000, 0.0003818000000000 ] - [ 0.0119841200000000, 0.0073302700000000, 0.0137451400000000 ] - [ 0.0001298300000000, -0.0000865200000000, 0.0002281100000000 ] - [ 0.0009303600000000, 0.0008282400000000, -0.0008309400000000 ] - [ -0.0002308100000000, -0.0003592000000000, -0.0009389800000000 ] - [ -0.0000150400000000, 0.0000603700000000, 0.0002821600000000 ] - [ -0.0001456300000000, -0.0006834600000000, 0.0010979500000000 ] - [ 0.0003917800000000, 0.0004039700000000, -0.0006660700000000 ] - [ 0.0310585700000000, -0.0164366500000000, -0.0086138100000000 ] - [ 0.0100426400000000, 0.0036514400000000, -0.0057277300000000 ] - [ -0.0002881500000000, -0.0002149100000000, 0.0001108600000000 ] - [ 0.0003243500000000, 0.0001019500000000, -0.0001629200000000 ] - [ -0.0001636500000000, -0.0005591600000000, 0.0000604500000000 ] - [ 0.0016047100000000, 0.0000426500000000, 0.0014553900000000 ] - [ -0.0005645800000000, -0.0010738700000000, -0.0002542000000000 ] - [ 0.0000295100000000, -0.0000534400000000, -0.0000763000000000 ] - [ -0.0002275800000000, 0.0001188100000000, -0.0017175900000000 ] - [ 0.0038433800000000, -0.0023249900000000, -0.0022715700000000 ] - [ -0.0002037500000000, -0.0000145900000000, 0.0000738500000000 ] - [ -0.0013471200000000, -0.0013517700000000, 0.0016118300000000 ] - [ -0.0001803200000000, 0.0003628200000000, 0.0005950900000000 ] - [ 0.0001518600000000, -0.0000796700000000, 0.0000894900000000 ] - [ -0.0001302400000000, -0.0002052200000000, -0.0004509700000000 ] - [ -0.0007531300000000, -0.0006187400000000, 0.0005480600000000 ] - [ -0.0021131700000000, 0.0038771500000000, -0.0058132600000000 ] - [ -0.0040270200000000, 0.0027180700000000, 0.0002790800000000 ] - [ 0.0000012900000000, -0.0000686600000000, -0.0000026900000000 ] - [ -0.0005920000000000, -0.0000486500000000, -0.0002016800000000 ] - [ 0.0010405700000000, -0.0001331100000000, 0.0003410000000000 ] - [ -0.0002499000000000, -0.0000388100000000, -0.0001196300000000 ] - [ 0.0008494800000000, 0.0000232000000000, -0.0002343100000000 ] - [ -0.0004456700000000, -0.0001979700000000, -0.0000943500000000 ] - [ -0.0122053500000000, 0.0139128200000000, 0.0041842400000000 ] - [ 0.0004844300000000, -0.0010391500000000, 0.0021225400000000 ] - [ 0.0003824700000000, -0.0002472700000000, 0.0000599900000000 ] - [ -0.0001388300000000, 0.0002823600000000, 0.0001720700000000 ] - [ 0.0005608800000000, 0.0003029600000000, -0.0001180600000000 ] - [ -0.0016999600000000, -0.0009154500000000, -0.0001063200000000 ] - [ 0.0006481700000000, 0.0002186500000000, 0.0001068700000000 ] - [ -0.0002439100000000, -0.0002888600000000, -0.0000386100000000 ] - [ 0.0004602400000000, 0.0006900100000000, 0.0002527200000000 ] - [ -0.0032870000000000, 0.0010054200000000, 0.0006247600000000 ] - [ -0.0000911000000000, -0.0002393300000000, 0.0000165900000000 ] - [ -0.0002466600000000, 0.0003326600000000, 0.0002570100000000 ] - [ 0.0000458300000000, 0.0000774400000000, -0.0004732600000000 ] - [ -0.0007414300000000, 0.0005881500000000, -0.0010758300000000 ] - [ -0.0001260500000000, -0.0000965100000000, -0.0003772100000000 ] - [ 0.0001066500000000, -0.0002419800000000, -0.0002344400000000 ] - [ -0.0004270900000000, -0.0006687000000000, 0.0007791500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0307050200000000, -0.0075778800000000, 0.0015966700000000 ] - [ 0.0008638200000000, -0.0006101900000000, 0.0010659100000000 ] - [ 0.0003861500000000, 0.0011257700000000, -0.0008165700000000 ] - [ 0.0004559700000000, -0.0004549000000000, -0.0005376900000000 ] - [ 0.0002371900000000, 0.0000716400000000, 0.0045434900000000 ] - [ 0.0054516700000000, -0.0060014600000000, 0.0013659100000000 ] - [ -0.0004887100000000, 0.0001962300000000, 0.0000159200000000 ] - [ 0.0038480000000000, -0.0022276300000000, -0.0078412600000000 ] - [ -0.0485446400000000, 0.0242928300000000, 0.0013014000000000 ] - [ 0.0023395200000000, -0.0005889300000000, -0.0009469100000000 ] - [ -0.0033055200000000, 0.0003949400000000, -0.0005889100000000 ] - [ 0.0011402500000000, -0.0002479200000000, -0.0004020800000000 ] - [ -0.0060484700000000, -0.0028682400000000, 0.0000971100000000 ] - [ 0.0046251300000000, -0.0005052600000000, 0.0003704700000000 ] - [ -0.0006715800000000, 0.0004165000000000, 0.0001536500000000 ] - [ 0.0034720700000000, 0.0010646200000000, 0.0006385100000000 ] - [ 0.1103587400000000, -0.0029920700000000, -0.0020490600000000 ] - [ -0.0006894900000000, 0.0004334700000000, -0.0000671700000000 ] - [ 0.0006757500000000, -0.0005903200000000, 0.0000413600000000 ] - [ -0.0004868800000000, 0.0000642500000000, 0.0000792900000000 ] - [ 0.0030241100000000, 0.0006562300000000, -0.0008963700000000 ] - [ -0.0010790900000000, 0.0004415100000000, -0.0001808400000000 ] - [ 0.0003299000000000, -0.0004492900000000, -0.0001020700000000 ] - [ -0.0039931500000000, -0.0004860200000000, 0.0004103500000000 ] - [ 0.0065077400000000, -0.0035853500000000, 0.0016514200000000 ] - [ -0.0003616500000000, 0.0000644400000000, 0.0002181500000000 ] - [ 0.0029847000000000, -0.0000909800000000, -0.0003930100000000 ] - [ -0.0010076900000000, -0.0004215700000000, 0.0005016300000000 ] - [ 0.0007249600000000, 0.0003765200000000, 0.0003659300000000 ] - [ -0.0029473700000000, 0.0013712300000000, 0.0003119800000000 ] - [ 0.0007481800000000, -0.0005175400000000, -0.0005780600000000 ] - [ -0.0024837100000000, -0.0004105300000000, -0.0012752900000000 ] - [ -0.0092186600000000, 0.0215948500000000, 0.0005389800000000 ] - [ -0.0013726000000000, -0.0008440800000000, -0.0004533700000000 ] - [ 0.0010338500000000, 0.0016320000000000, 0.0008413800000000 ] - [ -0.0005561300000000, -0.0001694200000000, -0.0002744000000000 ] - [ 0.0006699900000000, 0.0008642900000000, -0.0018775800000000 ] - [ -0.0021508700000000, -0.0019341500000000, -0.0000139100000000 ] - [ 0.0006100200000000, -0.0001772800000000, -0.0000035900000000 ] - [ -0.0012872800000000, -0.0002645300000000, 0.0001646100000000 ] - [ 0.0028956500000000, -0.0109801100000000, -0.0039846300000000 ] - [ -0.0020160900000000, 0.0011644300000000, 0.0018872700000000 ] - [ 0.0022304400000000, -0.0019541600000000, -0.0006197000000000 ] - [ -0.0006300000000000, 0.0001524100000000, 0.0004146500000000 ] - [ 0.0028941700000000, -0.0031274600000000, 0.0052548300000000 ] - [ -0.0031697200000000, 0.0023832700000000, -0.0020647400000000 ] - [ 0.0000492700000000, -0.0000927500000000, 0.0000624400000000 ] - [ -0.0006788000000000, -0.0004127100000000, 0.0000313900000000 ] - [ -0.0118694000000000, -0.0071690700000000, -0.0137733200000000 ] - [ -0.0001347000000000, 0.0000594900000000, 0.0000144000000000 ] - [ -0.0008969300000000, -0.0007763800000000, 0.0010562800000000 ] - [ 0.0002327400000000, 0.0003241500000000, 0.0006956700000000 ] - [ 0.0000317200000000, -0.0000966900000000, -0.0000392700000000 ] - [ 0.0001445900000000, 0.0007206400000000, -0.0013401400000000 ] - [ -0.0004033000000000, -0.0004347500000000, 0.0004261000000000 ] - [ -0.0317767900000000, 0.0168062600000000, 0.0090671100000000 ] - [ -0.0100558800000000, -0.0032258500000000, 0.0055822100000000 ] - [ 0.0000910400000000, -0.0001829100000000, -0.0000582200000000 ] - [ -0.0001216200000000, 0.0003103700000000, 0.0002156200000000 ] - [ 0.0003564300000000, 0.0001460800000000, -0.0001191900000000 ] - [ -0.0014001800000000, -0.0004656600000000, -0.0014118500000000 ] - [ 0.0007566500000000, 0.0014882400000000, 0.0001987700000000 ] - [ -0.0002319600000000, -0.0003471400000000, 0.0000255600000000 ] - [ 0.0000375100000000, 0.0002800900000000, 0.0017790500000000 ] - [ -0.0039991600000000, 0.0022611700000000, 0.0021531300000000 ] - [ 0.0000208000000000, 0.0000764700000000, 0.0000434700000000 ] - [ 0.0015001700000000, 0.0012647500000000, -0.0014632200000000 ] - [ 0.0003620000000000, -0.0002956200000000, -0.0007148200000000 ] - [ 0.0000250100000000, 0.0001480700000000, 0.0000319300000000 ] - [ 0.0003154700000000, 0.0001419600000000, 0.0003341400000000 ] - [ 0.0005774800000000, 0.0006844700000000, -0.0006693100000000 ] - [ 0.0019238700000000, -0.0039572400000000, 0.0059723200000000 ] - [ 0.0037895500000000, -0.0025571900000000, -0.0003030800000000 ] - [ -0.0002470400000000, -0.0000908900000000, 0.0000326700000000 ] - [ 0.0008199700000000, 0.0002019300000000, 0.0002276400000000 ] - [ -0.0007903100000000, -0.0000253500000000, -0.0003713200000000 ] - [ 0.0004869200000000, -0.0001160000000000, 0.0001487900000000 ] - [ -0.0006026700000000, 0.0001255800000000, 0.0002059500000000 ] - [ 0.0002034300000000, 0.0000386400000000, 0.0000655800000000 ] - [ 0.0118282400000000, -0.0137939600000000, -0.0040262500000000 ] - [ -0.0004463900000000, 0.0015476800000000, -0.0022897000000000 ] - [ -0.0003723900000000, -0.0002762800000000, 0.0001228600000000 ] - [ 0.0001269600000000, 0.0002366000000000, 0.0000074600000000 ] - [ -0.0005627900000000, -0.0008152400000000, -0.0000513200000000 ] - [ 0.0016906500000000, 0.0004066200000000, 0.0002893600000000 ] - [ -0.0006558800000000, 0.0002979200000000, -0.0002886600000000 ] - [ 0.0002566900000000, -0.0002334600000000, -0.0001459700000000 ] - [ -0.0004500900000000, -0.0001717800000000, -0.0000722600000000 ] - [ 0.0033866200000000, -0.0008094700000000, -0.0009814900000000 ] - [ 0.0001894700000000, 0.0000989700000000, 0.0003323800000000 ] - [ 0.0001497500000000, -0.0002085200000000, 0.0000905800000000 ] - [ -0.0001412100000000, -0.0002023800000000, 0.0001234400000000 ] - [ 0.0006438600000000, -0.0007211400000000, 0.0014336100000000 ] - [ 0.0000319100000000, 0.0002151400000000, 0.0000316700000000 ] - [ -0.0000062000000000, 0.0001038900000000, -0.0001158900000000 ] - [ 0.0005212800000000, 0.0008091100000000, -0.0004299900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0130803900000000, 0.0231102700000000, -0.0008046100000000 ] - [ 0.0009525200000000, -0.0024607300000000, 0.0012074300000000 ] - [ -0.0070656900000000, -0.0072437300000000, 0.0058485300000000 ] - [ 0.0005721400000000, 0.0009883000000000, 0.0000198900000000 ] - [ -0.0027974100000000, 0.0043595000000000, -0.0104776500000000 ] - [ 0.0069114700000000, -0.0084739100000000, 0.0008142600000000 ] - [ -0.0004570500000000, -0.0018123200000000, -0.0001775200000000 ] - [ 0.0019757700000000, -0.0000360100000000, -0.0050914700000000 ] - [ -0.0260803400000000, 0.2251760800000000, -0.0129263200000000 ] - [ -0.0010770200000000, -0.0028269300000000, -0.0014671500000000 ] - [ 0.0019499400000000, -0.0082657400000000, -0.0109811000000000 ] - [ -0.0004122600000000, 0.0016461400000000, 0.0002656500000000 ] - [ 0.0046217600000000, 0.0081321500000000, 0.0108403200000000 ] - [ -0.0008362000000000, -0.0047541200000000, 0.0003055600000000 ] - [ 0.0014936000000000, -0.0036902200000000, -0.0001167400000000 ] - [ -0.0005427200000000, 0.0056748400000000, 0.0014661300000000 ] - [ -0.0006667200000000, -0.3245134900000000, 0.0163934000000000 ] - [ 0.0003989700000000, 0.0024606200000000, 0.0000449600000000 ] - [ -0.0005806600000000, 0.0081986000000000, 0.0013738400000000 ] - [ -0.0000483000000000, -0.0014251800000000, 0.0000605700000000 ] - [ -0.0006429000000000, -0.0062594000000000, 0.0018775700000000 ] - [ 0.0004536300000000, 0.0032655800000000, 0.0000885700000000 ] - [ -0.0004767300000000, 0.0024961000000000, 0.0002390100000000 ] - [ 0.0004430700000000, -0.0040681000000000, 0.0010275600000000 ] - [ 0.0049091700000000, 0.0146001800000000, -0.0137658400000000 ] - [ 0.0004480500000000, -0.0001085900000000, 0.0007539300000000 ] - [ -0.0033777200000000, 0.0227641100000000, 0.0095048200000000 ] - [ -0.0002764000000000, -0.0002326400000000, -0.0003825700000000 ] - [ -0.0006712100000000, -0.0008905900000000, -0.0017682000000000 ] - [ -0.0006682200000000, 0.0016693500000000, 0.0002325100000000 ] - [ -0.0007711300000000, 0.0008657600000000, 0.0020868500000000 ] - [ -0.0018876100000000, -0.0011059600000000, -0.0018418700000000 ] - [ -0.0175538400000000, 0.0114808000000000, 0.0024943900000000 ] - [ 0.0023658300000000, 0.0018924100000000, 0.0014222300000000 ] - [ -0.0012328700000000, 0.0024554500000000, 0.0019516800000000 ] - [ 0.0001961800000000, -0.0012357100000000, 0.0000985100000000 ] - [ -0.0021319600000000, -0.0012452800000000, -0.0018969300000000 ] - [ 0.0018658600000000, 0.0037224700000000, -0.0005243700000000 ] - [ -0.0004300300000000, 0.0007263900000000, 0.0001724600000000 ] - [ 0.0022281700000000, -0.0021663500000000, -0.0011297600000000 ] - [ 0.0084454000000000, 0.0165074800000000, 0.0093855300000000 ] - [ -0.0014634500000000, 0.0013840200000000, 0.0020217500000000 ] - [ -0.0001074400000000, 0.0017153900000000, 0.0031214900000000 ] - [ -0.0001107400000000, -0.0000875200000000, 0.0002089700000000 ] - [ 0.0041074900000000, 0.0105441300000000, -0.0182334500000000 ] - [ -0.0010397300000000, 0.0020009000000000, -0.0014848900000000 ] - [ 0.0001873300000000, 0.0015050400000000, -0.0020373100000000 ] - [ -0.0002448300000000, -0.0010400800000000, -0.0004387000000000 ] - [ 0.0117351800000000, -0.0013173100000000, 0.0074491400000000 ] - [ 0.0000296300000000, 0.0007451500000000, 0.0000399100000000 ] - [ 0.0037093400000000, 0.0040184800000000, -0.0031045100000000 ] - [ 0.0001294100000000, -0.0007751900000000, 0.0003979700000000 ] - [ 0.0004193000000000, -0.0009365500000000, 0.0001901700000000 ] - [ -0.0006456800000000, 0.0022093400000000, -0.0014004000000000 ] - [ 0.0022502700000000, 0.0026514800000000, -0.0024071600000000 ] - [ -0.0202318000000000, 0.0038647500000000, 0.0056960800000000 ] - [ 0.0033378500000000, -0.0050164600000000, -0.0014129400000000 ] - [ -0.0005855100000000, 0.0020634200000000, -0.0004792100000000 ] - [ 0.0002362700000000, 0.0017768600000000, -0.0002193900000000 ] - [ -0.0005252100000000, -0.0016767900000000, -0.0006771700000000 ] - [ 0.0014517400000000, -0.0031630500000000, 0.0008754300000000 ] - [ -0.0006079800000000, 0.0042213600000000, -0.0000761800000000 ] - [ 0.0000952100000000, 0.0009106000000000, 0.0000198500000000 ] - [ -0.0002435900000000, -0.0015442900000000, 0.0008927100000000 ] - [ 0.0007092100000000, -0.0013568400000000, -0.0016622700000000 ] - [ -0.0000933800000000, -0.0002019900000000, -0.0001443300000000 ] - [ -0.0047167400000000, -0.0046356500000000, 0.0051514700000000 ] - [ 0.0002193700000000, 0.0004756900000000, -0.0010747600000000 ] - [ -0.0002906700000000, 0.0006319900000000, 0.0004456600000000 ] - [ 0.0008686800000000, 0.0000634500000000, 0.0006533700000000 ] - [ -0.0032807100000000, -0.0034737600000000, 0.0026972800000000 ] - [ 0.0014884000000000, -0.0022977600000000, 0.0028979100000000 ] - [ -0.0029308100000000, 0.0027345800000000, 0.0009639900000000 ] - [ -0.0004161800000000, -0.0005700700000000, 0.0001358300000000 ] - [ -0.0018455900000000, -0.0007777800000000, -0.0005426400000000 ] - [ -0.0003962700000000, 0.0006233200000000, -0.0001587500000000 ] - [ -0.0003256200000000, 0.0003211500000000, -0.0001603100000000 ] - [ -0.0004524900000000, -0.0020381000000000, 0.0005402300000000 ] - [ -0.0012313600000000, -0.0006014500000000, -0.0005246700000000 ] - [ 0.0198902900000000, 0.0021312500000000, -0.0055126000000000 ] - [ 0.0001099800000000, -0.0002325600000000, 0.0003939700000000 ] - [ 0.0008211100000000, -0.0017523900000000, 0.0010058000000000 ] - [ -0.0000059700000000, 0.0001579000000000, -0.0000721100000000 ] - [ 0.0011960900000000, 0.0012276500000000, 0.0015798100000000 ] - [ -0.0006922600000000, 0.0006500300000000, 0.0000373600000000 ] - [ 0.0005963100000000, -0.0008113200000000, -0.0006631600000000 ] - [ 0.0000092400000000, -0.0006701600000000, -0.0003564200000000 ] - [ 0.0001857100000000, 0.0004463900000000, 0.0002060500000000 ] - [ 0.0030756900000000, 0.0087992200000000, -0.0023740400000000 ] - [ 0.0002368800000000, -0.0024533900000000, 0.0001840800000000 ] - [ 0.0005763100000000, -0.0019437100000000, -0.0002106700000000 ] - [ 0.0002226200000000, 0.0013587700000000, -0.0002505700000000 ] - [ 0.0009326400000000, 0.0026336000000000, -0.0000137100000000 ] - [ 0.0005962700000000, -0.0030271200000000, 0.0007427400000000 ] - [ 0.0003630600000000, -0.0012369100000000, -0.0002909300000000 ] - [ 0.0000702300000000, 0.0023946900000000, 0.0008101600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0113569800000000, -0.0210016100000000, 0.0004486400000000 ] - [ -0.0011540400000000, 0.0022834500000000, -0.0010672900000000 ] - [ 0.0073261200000000, 0.0074980300000000, -0.0057420800000000 ] - [ -0.0003734600000000, -0.0012057800000000, -0.0001715200000000 ] - [ 0.0030193000000000, -0.0046539700000000, 0.0107305500000000 ] - [ -0.0067580900000000, 0.0087375600000000, -0.0009708600000000 ] - [ 0.0002581400000000, 0.0016268000000000, 0.0000375600000000 ] - [ -0.0021987100000000, 0.0002542700000000, 0.0052867500000000 ] - [ 0.0288937300000000, -0.2396359900000000, 0.0145365500000000 ] - [ 0.0013443600000000, 0.0025888100000000, 0.0010003200000000 ] - [ -0.0022216900000000, 0.0085859900000000, 0.0105421800000000 ] - [ 0.0001580800000000, -0.0019064400000000, 0.0002104600000000 ] - [ -0.0048866900000000, -0.0083245100000000, -0.0113678800000000 ] - [ 0.0005725700000000, 0.0050566500000000, 0.0001680500000000 ] - [ -0.0012456100000000, 0.0034576400000000, 0.0005951200000000 ] - [ 0.0007975600000000, -0.0054733400000000, -0.0019532200000000 ] - [ -0.0038800400000000, 0.3378898600000000, -0.0173096200000000 ] - [ -0.0004049600000000, -0.0024424300000000, 0.0000102700000000 ] - [ 0.0005926900000000, -0.0082571000000000, -0.0013080100000000 ] - [ 0.0000536900000000, 0.0014750000000000, -0.0001163500000000 ] - [ 0.0006518400000000, 0.0063479600000000, -0.0017413300000000 ] - [ -0.0004505600000000, -0.0033289800000000, -0.0001453600000000 ] - [ 0.0004746700000000, -0.0024741700000000, -0.0002981100000000 ] - [ -0.0004507000000000, 0.0040636800000000, -0.0009783000000000 ] - [ -0.0046879800000000, -0.0147479100000000, 0.0142389200000000 ] - [ -0.0002027300000000, -0.0000899100000000, -0.0008561100000000 ] - [ 0.0031040500000000, -0.0222704000000000, -0.0095702800000000 ] - [ 0.0000273100000000, 0.0000280400000000, 0.0004814600000000 ] - [ 0.0004171600000000, 0.0006812300000000, 0.0016750700000000 ] - [ 0.0004253600000000, -0.0014849600000000, -0.0001403600000000 ] - [ 0.0010284000000000, -0.0010706300000000, -0.0020117900000000 ] - [ 0.0021611800000000, 0.0013240200000000, 0.0017637500000000 ] - [ 0.0183270300000000, -0.0112738100000000, -0.0025351700000000 ] - [ -0.0020579100000000, -0.0023601400000000, -0.0014694800000000 ] - [ 0.0008962500000000, -0.0020278700000000, -0.0019864200000000 ] - [ -0.0005305400000000, 0.0007876500000000, -0.0000724000000000 ] - [ 0.0018035800000000, 0.0007835900000000, 0.0018712100000000 ] - [ -0.0021935500000000, -0.0032926600000000, 0.0005601200000000 ] - [ 0.0007680200000000, -0.0011838100000000, -0.0001447100000000 ] - [ -0.0019117200000000, 0.0026483700000000, 0.0011092500000000 ] - [ -0.0088515100000000, -0.0173464700000000, -0.0101058200000000 ] - [ 0.0013197100000000, -0.0010630100000000, -0.0016309300000000 ] - [ 0.0002733800000000, -0.0020669000000000, -0.0027248200000000 ] - [ 0.0002646800000000, 0.0004105500000000, -0.0006196200000000 ] - [ -0.0038708700000000, -0.0101366800000000, 0.0184817600000000 ] - [ 0.0012074900000000, -0.0023533700000000, 0.0010883600000000 ] - [ -0.0003478700000000, -0.0011868100000000, 0.0016497900000000 ] - [ 0.0000938600000000, 0.0007247600000000, 0.0008533300000000 ] - [ -0.0117964600000000, 0.0012543500000000, -0.0077729800000000 ] - [ -0.0000417900000000, -0.0007838900000000, 0.0002019900000000 ] - [ -0.0037319700000000, -0.0040277500000000, 0.0033919600000000 ] - [ -0.0001285300000000, 0.0007578100000000, -0.0006444500000000 ] - [ -0.0004084900000000, 0.0009186200000000, 0.0000571600000000 ] - [ 0.0006629200000000, -0.0021920100000000, 0.0011671700000000 ] - [ -0.0022595300000000, -0.0026815600000000, 0.0021556700000000 ] - [ 0.0202741600000000, -0.0039856400000000, -0.0054536900000000 ] - [ -0.0036259200000000, 0.0054385300000000, 0.0014063200000000 ] - [ 0.0003842800000000, -0.0024850300000000, 0.0005279400000000 ] - [ -0.0000421000000000, -0.0013808900000000, 0.0002763900000000 ] - [ 0.0007276100000000, 0.0012859900000000, 0.0006347800000000 ] - [ -0.0012585400000000, 0.0027882000000000, -0.0008221100000000 ] - [ 0.0008143700000000, -0.0038417500000000, 0.0000242100000000 ] - [ -0.0002928700000000, -0.0013242400000000, -0.0000729500000000 ] - [ 0.0000537000000000, 0.0019570900000000, -0.0008567000000000 ] - [ -0.0009228000000000, 0.0013136300000000, 0.0015591600000000 ] - [ -0.0000862400000000, 0.0002706900000000, 0.0002670300000000 ] - [ 0.0049412200000000, 0.0046208100000000, -0.0050978900000000 ] - [ -0.0000382700000000, -0.0004188900000000, 0.0009665100000000 ] - [ 0.0004773800000000, -0.0005761700000000, -0.0003315400000000 ] - [ -0.0006954100000000, -0.0001295900000000, -0.0007804000000000 ] - [ 0.0030971600000000, 0.0035373700000000, -0.0028174900000000 ] - [ -0.0016745000000000, 0.0022568700000000, -0.0028191600000000 ] - [ 0.0027179100000000, -0.0026043300000000, -0.0009874300000000 ] - [ 0.0001767100000000, 0.0004173000000000, -0.0001069000000000 ] - [ 0.0021032500000000, 0.0009414600000000, 0.0005738700000000 ] - [ 0.0006563000000000, -0.0007936900000000, 0.0001269900000000 ] - [ 0.0005693800000000, -0.0004801900000000, 0.0001906500000000 ] - [ 0.0006954100000000, 0.0022105100000000, -0.0005730000000000 ] - [ 0.0009939000000000, 0.0004489200000000, 0.0004966700000000 ] - [ -0.0202062700000000, -0.0016768000000000, 0.0055517500000000 ] - [ -0.0001115900000000, 0.0007639200000000, -0.0005915000000000 ] - [ -0.0008108400000000, 0.0012426000000000, -0.0008275700000000 ] - [ -0.0000042200000000, 0.0003607200000000, 0.0002508300000000 ] - [ -0.0012182500000000, -0.0017654600000000, -0.0017743900000000 ] - [ 0.0006824800000000, -0.0011820800000000, 0.0001416400000000 ] - [ -0.0006136500000000, 0.0013383200000000, 0.0004899200000000 ] - [ 0.0000009700000000, 0.0001564200000000, 0.0001790800000000 ] - [ -0.0001731700000000, 0.0000742000000000, -0.0000266000000000 ] - [ -0.0029843100000000, -0.0087831700000000, 0.0020462300000000 ] - [ -0.0001373700000000, 0.0023389800000000, 0.0001673500000000 ] - [ -0.0006776500000000, 0.0020897700000000, 0.0005612500000000 ] - [ -0.0003214200000000, -0.0014989200000000, -0.0000967200000000 ] - [ -0.0010429000000000, -0.0027735800000000, 0.0003547800000000 ] - [ -0.0007011300000000, 0.0031815900000000, -0.0010982300000000 ] - [ -0.0002676700000000, 0.0011138100000000, -0.0000571300000000 ] - [ 0.0000207500000000, -0.0022871000000000, -0.0004601000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015800600000000, 0.0004128600000000, 0.0136861400000000 ] - [ -0.0015259100000000, 0.0011980500000000, 0.0004481900000000 ] - [ 0.0048883000000000, 0.0034292300000000, -0.0020287800000000 ] - [ -0.0001065300000000, 0.0000356200000000, -0.0020322900000000 ] - [ -0.0024618600000000, -0.0037850100000000, -0.0019827300000000 ] - [ 0.0006655700000000, -0.0007915600000000, 0.0009413200000000 ] - [ 0.0004341400000000, 0.0003917700000000, -0.0030638900000000 ] - [ 0.0015446500000000, -0.0014070800000000, -0.0017567700000000 ] - [ 0.0002281000000000, -0.0131682200000000, 0.0315688400000000 ] - [ -0.0004807800000000, -0.0002840800000000, -0.0005950400000000 ] - [ 0.0002613300000000, -0.0010002500000000, -0.0006145500000000 ] - [ -0.0000963800000000, -0.0001723100000000, -0.0018728000000000 ] - [ -0.0035850400000000, 0.0058846900000000, -0.0089637100000000 ] - [ 0.0005780100000000, -0.0004088800000000, 0.0019556300000000 ] - [ -0.0003093900000000, 0.0002129600000000, -0.0023992200000000 ] - [ 0.0014735900000000, 0.0017686900000000, 0.0008894100000000 ] - [ 0.0020784500000000, 0.0163671100000000, -0.0555763300000000 ] - [ -0.0000949200000000, 0.0000363700000000, -0.0001162200000000 ] - [ -0.0000094400000000, -0.0013633600000000, 0.0002073500000000 ] - [ 0.0001095400000000, -0.0000671000000000, 0.0006793700000000 ] - [ 0.0009450200000000, 0.0018030200000000, 0.0109874600000000 ] - [ -0.0001524900000000, 0.0000987500000000, -0.0004539700000000 ] - [ 0.0000735300000000, -0.0002496100000000, 0.0007948200000000 ] - [ 0.0003737600000000, -0.0010230800000000, 0.0004025700000000 ] - [ -0.0027380100000000, -0.0139677600000000, 0.0015671300000000 ] - [ 0.0002837900000000, -0.0001099500000000, 0.0004835300000000 ] - [ -0.0001311200000000, 0.0032367200000000, -0.0020072000000000 ] - [ 0.0002154500000000, -0.0000376000000000, 0.0009681600000000 ] - [ -0.0004754300000000, -0.0014287300000000, 0.0026758900000000 ] - [ -0.0004021700000000, 0.0010378800000000, -0.0005600100000000 ] - [ -0.0001386000000000, 0.0009603800000000, 0.0013020300000000 ] - [ -0.0006892800000000, -0.0003365200000000, -0.0012956500000000 ] - [ -0.0016576200000000, 0.0047881800000000, -0.0050563900000000 ] - [ 0.0008215800000000, 0.0001366800000000, 0.0003301400000000 ] - [ -0.0005480500000000, 0.0006007000000000, 0.0002970900000000 ] - [ -0.0001387100000000, 0.0000526500000000, 0.0010426000000000 ] - [ 0.0021814700000000, -0.0019416100000000, 0.0008980100000000 ] - [ -0.0007213100000000, 0.0000613300000000, -0.0012763700000000 ] - [ 0.0001039900000000, -0.0003135000000000, 0.0007274400000000 ] - [ -0.0011074300000000, -0.0003858500000000, 0.0000810300000000 ] - [ 0.0008318400000000, 0.0066434100000000, -0.0049912100000000 ] - [ -0.0000350100000000, 0.0003873500000000, -0.0001773100000000 ] - [ -0.0003105200000000, 0.0006481900000000, 0.0017449700000000 ] - [ -0.0003572400000000, 0.0003899200000000, 0.0009712200000000 ] - [ -0.0031917200000000, -0.0102654100000000, 0.0088271000000000 ] - [ -0.0003472000000000, 0.0004444500000000, -0.0018586600000000 ] - [ -0.0000401400000000, -0.0001538200000000, 0.0022218200000000 ] - [ -0.0003169000000000, -0.0004838300000000, 0.0005905800000000 ] - [ 0.0127233800000000, 0.0044776800000000, 0.0051554200000000 ] - [ 0.0001497300000000, -0.0003005900000000, 0.0007927000000000 ] - [ -0.0000550300000000, 0.0002727200000000, -0.0018498200000000 ] - [ -0.0012939700000000, 0.0008062700000000, 0.0006625400000000 ] - [ 0.0006987300000000, 0.0004150700000000, 0.0014892600000000 ] - [ 0.0006215100000000, -0.0000243800000000, -0.0007230800000000 ] - [ -0.0014547800000000, -0.0014186100000000, 0.0016741700000000 ] - [ -0.0088103300000000, 0.0045120000000000, -0.0028896500000000 ] - [ -0.0044768800000000, -0.0002303000000000, -0.0001868000000000 ] - [ 0.0001854700000000, -0.0005293600000000, -0.0002473000000000 ] - [ -0.0001038700000000, 0.0002333700000000, 0.0002157300000000 ] - [ 0.0005566000000000, -0.0000181900000000, 0.0012034700000000 ] - [ 0.0011646500000000, 0.0003680700000000, -0.0000651100000000 ] - [ -0.0000643300000000, 0.0004270900000000, -0.0004199200000000 ] - [ -0.0001027400000000, -0.0000371600000000, 0.0004797800000000 ] - [ -0.0013291300000000, 0.0006596600000000, 0.0018627100000000 ] - [ 0.0006737300000000, -0.0016209800000000, -0.0016024500000000 ] - [ -0.0003423300000000, -0.0001902000000000, -0.0004276200000000 ] - [ -0.0013524100000000, -0.0013286600000000, 0.0025277300000000 ] - [ 0.0002861200000000, -0.0003672200000000, 0.0002754000000000 ] - [ 0.0005730200000000, -0.0005043900000000, -0.0007448600000000 ] - [ -0.0000542100000000, 0.0001044100000000, -0.0001194800000000 ] - [ 0.0021607400000000, 0.0021802900000000, -0.0019443200000000 ] - [ -0.0002259000000000, -0.0010402900000000, 0.0027179700000000 ] - [ -0.0018196500000000, 0.0023638700000000, 0.0005920500000000 ] - [ -0.0000576700000000, 0.0001557800000000, -0.0002066200000000 ] - [ 0.0002607200000000, 0.0000940300000000, -0.0000843500000000 ] - [ 0.0022104800000000, -0.0012039700000000, -0.0007398800000000 ] - [ -0.0002013400000000, 0.0001658300000000, -0.0001990200000000 ] - [ -0.0005737300000000, 0.0005727100000000, 0.0000550700000000 ] - [ 0.0003499500000000, 0.0000303300000000, 0.0002136200000000 ] - [ 0.0053873400000000, -0.0042529800000000, 0.0063696800000000 ] - [ 0.0001580300000000, 0.0004907100000000, -0.0007319100000000 ] - [ -0.0000474700000000, -0.0001782300000000, 0.0007510900000000 ] - [ 0.0000525700000000, 0.0002930800000000, -0.0002008500000000 ] - [ -0.0006551000000000, -0.0002005400000000, -0.0013564600000000 ] - [ -0.0002739100000000, -0.0003173100000000, 0.0006946300000000 ] - [ 0.0001556600000000, 0.0001949500000000, -0.0000431800000000 ] - [ -0.0000527300000000, -0.0004136500000000, -0.0002528700000000 ] - [ -0.0003800000000000, -0.0000806800000000, -0.0009134400000000 ] - [ 0.0009742800000000, -0.0014087000000000, 0.0007514900000000 ] - [ -0.0000279300000000, -0.0001378200000000, 0.0001057900000000 ] - [ 0.0001378400000000, -0.0002771900000000, 0.0000290800000000 ] - [ -0.0001618100000000, -0.0006225000000000, -0.0007963400000000 ] - [ -0.0009736100000000, -0.0004625800000000, 0.0002234500000000 ] - [ 0.0000406300000000, -0.0000532500000000, 0.0001380800000000 ] - [ 0.0000749200000000, -0.0001680800000000, -0.0003289100000000 ] - [ 0.0009519100000000, 0.0006880900000000, -0.0005173800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012418700000000, -0.0002639000000000, -0.0138036400000000 ] - [ 0.0013313000000000, -0.0014079100000000, -0.0003059900000000 ] - [ -0.0046815000000000, -0.0032145700000000, 0.0021744900000000 ] - [ 0.0003018100000000, -0.0002334600000000, 0.0018848700000000 ] - [ 0.0026755800000000, 0.0036094900000000, 0.0021125600000000 ] - [ -0.0004404900000000, 0.0009670600000000, -0.0010811300000000 ] - [ -0.0006393300000000, -0.0005984100000000, 0.0029175600000000 ] - [ -0.0017393500000000, 0.0016050900000000, 0.0019277300000000 ] - [ -0.0002942300000000, 0.0145042800000000, -0.0312699000000000 ] - [ 0.0007385800000000, 0.0000346100000000, 0.0001115900000000 ] - [ -0.0005211400000000, 0.0012603600000000, 0.0001613900000000 ] - [ -0.0001587500000000, -0.0000823500000000, 0.0023486200000000 ] - [ 0.0033159300000000, -0.0062080100000000, 0.0084668500000000 ] - [ -0.0008300500000000, 0.0006638700000000, -0.0014780300000000 ] - [ 0.0005650200000000, -0.0004573200000000, 0.0028768000000000 ] - [ -0.0012063000000000, -0.0015205700000000, -0.0013552100000000 ] - [ -0.0017251400000000, -0.0172983900000000, 0.0559787900000000 ] - [ 0.0000904400000000, 0.0000005500000000, 0.0001733400000000 ] - [ 0.0000153700000000, 0.0013188600000000, -0.0001529000000000 ] - [ -0.0001060400000000, 0.0001088400000000, -0.0007370000000000 ] - [ -0.0009469400000000, -0.0018150900000000, -0.0111607100000000 ] - [ 0.0001547400000000, -0.0001391000000000, 0.0003968400000000 ] - [ -0.0000762800000000, 0.0002868600000000, -0.0008519700000000 ] - [ -0.0003793000000000, 0.0009859700000000, -0.0003520700000000 ] - [ 0.0029927400000000, 0.0139516500000000, -0.0013959700000000 ] - [ -0.0000339700000000, -0.0000948400000000, -0.0005741100000000 ] - [ -0.0001163700000000, -0.0030544500000000, 0.0019048400000000 ] - [ -0.0004658000000000, -0.0001630700000000, -0.0008724000000000 ] - [ 0.0002316500000000, 0.0012378800000000, -0.0027702900000000 ] - [ 0.0001547200000000, -0.0008368000000000, 0.0006502100000000 ] - [ 0.0003890400000000, -0.0011710500000000, -0.0012073600000000 ] - [ 0.0009307200000000, 0.0005379800000000, 0.0011961400000000 ] - [ 0.0019789300000000, -0.0042898000000000, 0.0050959500000000 ] - [ -0.0004914700000000, -0.0005925900000000, -0.0003569400000000 ] - [ 0.0002163600000000, -0.0001490600000000, -0.0003308700000000 ] - [ -0.0001931700000000, -0.0005031300000000, -0.0010155100000000 ] - [ -0.0025260200000000, 0.0015057500000000, -0.0009332600000000 ] - [ 0.0003853000000000, 0.0003895100000000, 0.0013043300000000 ] - [ 0.0002279100000000, -0.0001424900000000, -0.0006994400000000 ] - [ 0.0014282000000000, 0.0008373500000000, -0.0001125700000000 ] - [ -0.0010020000000000, -0.0070395500000000, 0.0045621500000000 ] - [ -0.0001225500000000, -0.0000621600000000, 0.0005938300000000 ] - [ 0.0004679600000000, -0.0009747300000000, -0.0013420500000000 ] - [ 0.0005090500000000, -0.0000628400000000, -0.0013819300000000 ] - [ 0.0033870100000000, 0.0107213600000000, -0.0084777800000000 ] - [ 0.0005006100000000, -0.0007705400000000, 0.0014520900000000 ] - [ -0.0001139100000000, 0.0004753200000000, -0.0026320500000000 ] - [ 0.0001633300000000, 0.0001584700000000, -0.0001848600000000 ] - [ -0.0126022100000000, -0.0043941500000000, -0.0053910400000000 ] - [ -0.0001617000000000, 0.0002719200000000, -0.0005498200000000 ] - [ 0.0000624300000000, -0.0002460500000000, 0.0020892500000000 ] - [ 0.0013169100000000, -0.0008427800000000, -0.0009045000000000 ] - [ -0.0006951200000000, -0.0004495100000000, -0.0012483900000000 ] - [ -0.0006086800000000, 0.0000550900000000, 0.0004738100000000 ] - [ 0.0014462800000000, 0.0013907200000000, -0.0019199700000000 ] - [ 0.0088026300000000, -0.0044910700000000, 0.0030867100000000 ] - [ 0.0042934000000000, 0.0006275200000000, 0.0001590400000000 ] - [ -0.0003821600000000, 0.0001246300000000, 0.0002998900000000 ] - [ 0.0003005200000000, 0.0001702900000000, -0.0001659600000000 ] - [ -0.0003550100000000, -0.0003871100000000, -0.0012561700000000 ] - [ -0.0009721200000000, -0.0007775100000000, 0.0001180900000000 ] - [ 0.0002614100000000, -0.0000156000000000, 0.0003676600000000 ] - [ -0.0000940500000000, -0.0003685100000000, -0.0005320400000000 ] - [ 0.0011128600000000, -0.0002481500000000, -0.0017994800000000 ] - [ -0.0008721800000000, 0.0015570700000000, 0.0014884400000000 ] - [ 0.0001612800000000, 0.0002537600000000, 0.0005470900000000 ] - [ 0.0015306300000000, 0.0012645400000000, -0.0024033900000000 ] - [ -0.0001066600000000, 0.0004347600000000, -0.0004020600000000 ] - [ -0.0003918900000000, 0.0005714500000000, 0.0008653900000000 ] - [ 0.0002360800000000, -0.0001666200000000, 0.0000015400000000 ] - [ -0.0023445300000000, -0.0021150300000000, 0.0018264700000000 ] - [ 0.0000417700000000, 0.0009823200000000, -0.0026101800000000 ] - [ 0.0015938100000000, -0.0022037200000000, -0.0006221800000000 ] - [ -0.0001837500000000, -0.0003135300000000, 0.0002355700000000 ] - [ -0.0000162400000000, 0.0000636100000000, 0.0001129600000000 ] - [ -0.0019870500000000, 0.0010545900000000, 0.0007106900000000 ] - [ 0.0004461500000000, -0.0003240400000000, 0.0002276200000000 ] - [ 0.0008120900000000, -0.0004134900000000, -0.0000840100000000 ] - [ -0.0005921400000000, -0.0001880500000000, -0.0002439200000000 ] - [ -0.0056735800000000, 0.0044362100000000, -0.0063430400000000 ] - [ -0.0001494400000000, 0.0000308800000000, 0.0005440600000000 ] - [ 0.0000569700000000, -0.0003398100000000, -0.0005749700000000 ] - [ -0.0000631900000000, 0.0002258800000000, 0.0003801600000000 ] - [ 0.0006400400000000, -0.0003162700000000, 0.0011727600000000 ] - [ 0.0002645200000000, -0.0002008800000000, -0.0005170600000000 ] - [ -0.0001670700000000, 0.0003229500000000, -0.0001383100000000 ] - [ 0.0000636800000000, -0.0001049000000000, 0.0000736800000000 ] - [ 0.0003901900000000, 0.0005979200000000, 0.0010924900000000 ] - [ -0.0008694800000000, 0.0015490000000000, -0.0011098300000000 ] - [ 0.0001262900000000, 0.0000052900000000, 0.0002423000000000 ] - [ -0.0002362400000000, 0.0004106200000000, 0.0003201300000000 ] - [ 0.0000608000000000, 0.0004857000000000, 0.0004471200000000 ] - [ 0.0008801700000000, 0.0003321600000000, 0.0001235400000000 ] - [ -0.0001376600000000, 0.0001855300000000, -0.0004872400000000 ] - [ 0.0000224400000000, 0.0000377400000000, -0.0000202500000000 ] - [ -0.0008452900000000, -0.0005503200000000, 0.0008623200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004425300000000, -0.0031125800000000, -0.0000822400000000 ] - [ -0.0005703200000000, -0.0005276200000000, 0.0001705100000000 ] - [ 0.0313057700000000, 0.0177566000000000, -0.0025892400000000 ] - [ -0.0017824900000000, 0.0012717500000000, 0.0004235500000000 ] - [ -0.0004904800000000, 0.0012473500000000, -0.0009444300000000 ] - [ -0.0078931700000000, 0.0060117600000000, 0.0006199700000000 ] - [ 0.0006153400000000, -0.0006626700000000, 0.0002711000000000 ] - [ -0.0009907100000000, 0.0012524100000000, -0.0004109200000000 ] - [ 0.0455033600000000, 0.0204694800000000, -0.0353492800000000 ] - [ -0.0019099700000000, 0.0004089600000000, 0.0009150600000000 ] - [ 0.0009004700000000, -0.0022887900000000, -0.0009188000000000 ] - [ -0.0013060800000000, 0.0000898100000000, 0.0010350700000000 ] - [ 0.0006783000000000, -0.0004675000000000, 0.0012791000000000 ] - [ -0.0018484900000000, -0.0008063200000000, -0.0000581100000000 ] - [ 0.0038000900000000, -0.0011308300000000, 0.0017985800000000 ] - [ -0.0125893100000000, 0.0010057200000000, -0.0052301600000000 ] - [ -0.0063865900000000, 0.0047298700000000, -0.0028707800000000 ] - [ 0.0004877800000000, -0.0003071000000000, -0.0001305100000000 ] - [ -0.0031043200000000, 0.0032410200000000, 0.0000126200000000 ] - [ 0.0008857100000000, -0.0001274400000000, -0.0003657400000000 ] - [ -0.0008493700000000, -0.0005261500000000, -0.0003177000000000 ] - [ 0.0028124700000000, 0.0005192300000000, 0.0002472200000000 ] - [ -0.0006267900000000, 0.0009127400000000, -0.0002914300000000 ] - [ 0.0025972700000000, -0.0020267400000000, 0.0008337300000000 ] - [ -0.1013423300000000, -0.0516335300000000, 0.0671616100000000 ] - [ 0.0006379400000000, -0.0002142800000000, -0.0008000100000000 ] - [ -0.0008972900000000, 0.0013442900000000, 0.0007941700000000 ] - [ 0.0001469200000000, -0.0000461900000000, -0.0003444500000000 ] - [ -0.0003127000000000, 0.0000842300000000, -0.0004816500000000 ] - [ 0.0004801400000000, -0.0000396000000000, 0.0003988200000000 ] - [ -0.0007326800000000, 0.0000267800000000, -0.0005166500000000 ] - [ 0.0044340300000000, 0.0009189000000000, 0.0024141900000000 ] - [ 0.0109239300000000, 0.0040188800000000, -0.0172040900000000 ] - [ 0.0013595300000000, -0.0000516200000000, 0.0001869000000000 ] - [ -0.0005639900000000, 0.0007231700000000, 0.0001915300000000 ] - [ 0.0004529700000000, 0.0003751900000000, 0.0001428200000000 ] - [ -0.0005201700000000, -0.0000787500000000, -0.0002009100000000 ] - [ 0.0006625700000000, 0.0007544400000000, 0.0002135400000000 ] - [ -0.0008232100000000, -0.0006792800000000, 0.0002726300000000 ] - [ 0.0248816600000000, -0.0052149000000000, -0.0063395500000000 ] - [ -0.0051398700000000, -0.0024680500000000, 0.0095634500000000 ] - [ 0.0021049700000000, -0.0011150100000000, -0.0014733700000000 ] - [ -0.0008512900000000, 0.0009253000000000, 0.0002379800000000 ] - [ 0.0006319600000000, 0.0000936300000000, -0.0007540100000000 ] - [ -0.0002024500000000, 0.0007388800000000, -0.0007017700000000 ] - [ 0.0005208600000000, 0.0000004200000000, -0.0000719100000000 ] - [ -0.0018543900000000, 0.0022468600000000, -0.0064255200000000 ] - [ 0.0051580200000000, 0.0012662400000000, -0.0000160000000000 ] - [ 0.0006980900000000, 0.0015958500000000, 0.0005514700000000 ] - [ 0.0001824700000000, 0.0002384400000000, -0.0001149800000000 ] - [ 0.0091225000000000, 0.0065785200000000, 0.0042189800000000 ] - [ 0.0002820800000000, -0.0004241000000000, -0.0007039100000000 ] - [ 0.0002764000000000, -0.0003961900000000, -0.0007007400000000 ] - [ 0.0049813900000000, -0.0054258100000000, 0.0013589000000000 ] - [ -0.0000260200000000, 0.0001339900000000, -0.0004477000000000 ] - [ -0.0007859700000000, -0.0000942300000000, 0.0010499600000000 ] - [ 0.0008269300000000, 0.0042093600000000, -0.0005686000000000 ] - [ -0.0000811500000000, 0.0001132700000000, 0.0002951200000000 ] - [ 0.0009435200000000, 0.0015668100000000, -0.0008466100000000 ] - [ 0.0015129100000000, 0.0010227100000000, 0.0027550000000000 ] - [ 0.0004328200000000, -0.0004962300000000, 0.0000354200000000 ] - [ -0.0002429200000000, -0.0013740100000000, -0.0005243200000000 ] - [ -0.0001212200000000, -0.0001751500000000, 0.0001098600000000 ] - [ -0.0003458100000000, -0.0018234000000000, -0.0005243800000000 ] - [ 0.0006275300000000, -0.0009283400000000, -0.0008707400000000 ] - [ -0.0001428600000000, -0.0000595000000000, 0.0001318500000000 ] - [ 0.0008591400000000, -0.0000715300000000, -0.0038111400000000 ] - [ -0.0003843700000000, 0.0004313300000000, 0.0008619500000000 ] - [ -0.0002078700000000, 0.0005443200000000, 0.0009399700000000 ] - [ -0.0024773300000000, -0.0008888800000000, -0.0025661600000000 ] - [ -0.0002259400000000, -0.0001871400000000, 0.0001935900000000 ] - [ -0.0003438600000000, 0.0000318500000000, -0.0001742800000000 ] - [ -0.0019110900000000, 0.0002203900000000, -0.0005240600000000 ] - [ -0.0002079100000000, -0.0002480500000000, 0.0001038500000000 ] - [ -0.0043400900000000, -0.0000046800000000, 0.0003370600000000 ] - [ 0.0006716500000000, -0.0000993600000000, 0.0001963400000000 ] - [ -0.0003464300000000, 0.0000645200000000, 0.0001834800000000 ] - [ 0.0027191500000000, 0.0037363200000000, -0.0013452800000000 ] - [ -0.0002185200000000, -0.0000833700000000, -0.0000094800000000 ] - [ 0.0017777600000000, -0.0000326300000000, -0.0009868400000000 ] - [ -0.0003758100000000, 0.0001772500000000, 0.0004183000000000 ] - [ 0.0002612800000000, -0.0006293900000000, -0.0001007000000000 ] - [ -0.0003778200000000, 0.0003405000000000, 0.0004519000000000 ] - [ -0.0000021100000000, -0.0019900400000000, -0.0054702000000000 ] - [ -0.0004751700000000, -0.0001144800000000, -0.0002113900000000 ] - [ 0.0005939600000000, 0.0003025200000000, 0.0003106800000000 ] - [ -0.0001704000000000, -0.0001237300000000, -0.0002590000000000 ] - [ 0.0003905400000000, 0.0002624900000000, 0.0004476100000000 ] - [ -0.0023653200000000, -0.0062523800000000, 0.0006802500000000 ] - [ 0.0000075300000000, -0.0001113500000000, -0.0001274600000000 ] - [ 0.0001874300000000, -0.0008253100000000, -0.0000069800000000 ] - [ -0.0003639000000000, -0.0015559100000000, -0.0001676100000000 ] - [ 0.0000287800000000, 0.0001787500000000, 0.0001546200000000 ] - [ -0.0003358000000000, 0.0006230500000000, -0.0004630900000000 ] - [ 0.0000533400000000, -0.0001637600000000, -0.0003592200000000 ] - [ 0.0006023800000000, 0.0032977200000000, 0.0018037900000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005844200000000, 0.0033619700000000, -0.0000500700000000 ] - [ 0.0003629600000000, 0.0003284000000000, -0.0000244400000000 ] - [ -0.0323035900000000, -0.0191105600000000, 0.0036576800000000 ] - [ 0.0019879400000000, -0.0014733600000000, -0.0005933600000000 ] - [ 0.0006673700000000, -0.0014405400000000, 0.0010161800000000 ] - [ 0.0080983000000000, -0.0057995000000000, -0.0007489500000000 ] - [ -0.0008104200000000, 0.0004637700000000, -0.0004218900000000 ] - [ 0.0007761700000000, -0.0010624800000000, 0.0005646400000000 ] - [ -0.0456922400000000, -0.0204567800000000, 0.0365402500000000 ] - [ 0.0021494500000000, -0.0006503700000000, -0.0014048500000000 ] - [ -0.0011680800000000, 0.0025279100000000, 0.0004397500000000 ] - [ 0.0010540700000000, -0.0003514100000000, -0.0005649300000000 ] - [ -0.0009459300000000, 0.0002258200000000, -0.0017858900000000 ] - [ 0.0015970600000000, 0.0010643000000000, 0.0005525900000000 ] - [ -0.0035594900000000, 0.0008956900000000, -0.0013303000000000 ] - [ 0.0128696500000000, -0.0007700800000000, 0.0047947100000000 ] - [ 0.0063081600000000, -0.0048695300000000, 0.0028607000000000 ] - [ -0.0004886400000000, 0.0003501200000000, 0.0001861400000000 ] - [ 0.0031195400000000, -0.0032344000000000, 0.0000272200000000 ] - [ -0.0008825700000000, 0.0001784100000000, 0.0003161500000000 ] - [ 0.0008492300000000, 0.0005616900000000, 0.0003889800000000 ] - [ -0.0028162200000000, -0.0005724400000000, -0.0003087800000000 ] - [ 0.0006260700000000, -0.0008772600000000, 0.0002376900000000 ] - [ -0.0026122700000000, 0.0020203200000000, -0.0007867000000000 ] - [ 0.1035252300000000, 0.0537618200000000, -0.0687195200000000 ] - [ -0.0003835900000000, 0.0000050900000000, 0.0007198400000000 ] - [ 0.0006504400000000, -0.0011533200000000, -0.0008975500000000 ] - [ -0.0003942400000000, -0.0001530900000000, 0.0004434600000000 ] - [ 0.0000628200000000, -0.0002895400000000, 0.0003958400000000 ] - [ -0.0007294100000000, 0.0002428300000000, -0.0003106800000000 ] - [ 0.0009788300000000, -0.0002224600000000, 0.0006348600000000 ] - [ -0.0041964600000000, -0.0007199700000000, -0.0025286400000000 ] - [ -0.0104274500000000, -0.0035255200000000, 0.0169305600000000 ] - [ -0.0010139200000000, -0.0003943700000000, -0.0002066200000000 ] - [ 0.0002475300000000, -0.0002693200000000, -0.0002245600000000 ] - [ -0.0007898000000000, -0.0008222700000000, -0.0001139400000000 ] - [ 0.0001962800000000, -0.0003782100000000, 0.0001770000000000 ] - [ -0.0009999500000000, -0.0003063200000000, -0.0001887200000000 ] - [ 0.0011471100000000, 0.0002217400000000, -0.0002402700000000 ] - [ -0.0249454600000000, 0.0057525800000000, 0.0064928500000000 ] - [ 0.0050590900000000, 0.0021369000000000, -0.0098716700000000 ] - [ -0.0022548200000000, 0.0014346300000000, 0.0018781100000000 ] - [ 0.0009998000000000, -0.0012444900000000, 0.0001678600000000 ] - [ -0.0004776100000000, 0.0002333400000000, 0.0003462400000000 ] - [ 0.0003481200000000, -0.0004323700000000, 0.0011346900000000 ] - [ -0.0003660300000000, -0.0003264900000000, -0.0003399600000000 ] - [ 0.0017133000000000, -0.0019410900000000, 0.0060757400000000 ] - [ -0.0053476500000000, -0.0016044700000000, 0.0004403200000000 ] - [ -0.0007263700000000, -0.0015555500000000, -0.0008068500000000 ] - [ -0.0001926700000000, -0.0002684800000000, 0.0003633500000000 ] - [ -0.0091947900000000, -0.0066506600000000, -0.0040611700000000 ] - [ -0.0002753500000000, 0.0003969500000000, 0.0004610500000000 ] - [ -0.0002649400000000, 0.0003674300000000, 0.0009550400000000 ] - [ -0.0049077900000000, 0.0053667100000000, -0.0016071500000000 ] - [ 0.0000098500000000, -0.0001677300000000, 0.0002098000000000 ] - [ 0.0007929500000000, 0.0001194100000000, -0.0008133200000000 ] - [ -0.0010339300000000, -0.0037892900000000, 0.0005187200000000 ] - [ -0.0001145300000000, -0.0005212900000000, -0.0002437100000000 ] - [ -0.0007462300000000, -0.0011731300000000, 0.0009011000000000 ] - [ -0.0013158800000000, -0.0014188500000000, -0.0027769400000000 ] - [ -0.0002207200000000, 0.0000827700000000, 0.0000192800000000 ] - [ 0.0004336000000000, 0.0017797300000000, 0.0004715600000000 ] - [ -0.0000804100000000, -0.0002345300000000, -0.0001595000000000 ] - [ 0.0001556600000000, 0.0022437700000000, 0.0005745500000000 ] - [ -0.0008060600000000, 0.0008627600000000, 0.0007497200000000 ] - [ -0.0000407400000000, 0.0001226700000000, -0.0000148500000000 ] - [ -0.0007232200000000, -0.0000245900000000, 0.0039816300000000 ] - [ 0.0005641100000000, -0.0003667500000000, -0.0009784200000000 ] - [ 0.0003907000000000, -0.0004837900000000, -0.0008266500000000 ] - [ 0.0026590100000000, 0.0008332000000000, 0.0024454100000000 ] - [ 0.0000517100000000, 0.0002587300000000, -0.0003195200000000 ] - [ 0.0001602600000000, -0.0000933700000000, 0.0002920900000000 ] - [ 0.0016794800000000, -0.0000711800000000, 0.0004968800000000 ] - [ -0.0000337300000000, 0.0000921500000000, -0.0000754400000000 ] - [ 0.0045906000000000, 0.0001526200000000, -0.0003170700000000 ] - [ -0.0004228700000000, -0.0000614000000000, -0.0002283600000000 ] - [ 0.0005866300000000, -0.0002213800000000, -0.0001570600000000 ] - [ -0.0024427700000000, -0.0035835800000000, 0.0013076000000000 ] - [ -0.0000223000000000, -0.0000735500000000, -0.0000198600000000 ] - [ -0.0020502900000000, 0.0002018800000000, 0.0010241500000000 ] - [ 0.0003866800000000, 0.0003418500000000, -0.0006000500000000 ] - [ -0.0002534200000000, 0.0001132300000000, 0.0002816100000000 ] - [ 0.0003664700000000, 0.0001793300000000, -0.0002751300000000 ] - [ 0.0000161900000000, 0.0014802800000000, 0.0052754000000000 ] - [ 0.0004567800000000, -0.0004061500000000, 0.0003977600000000 ] - [ -0.0006021400000000, 0.0002150100000000, -0.0004938500000000 ] - [ 0.0001818400000000, -0.0003934300000000, 0.0000776000000000 ] - [ -0.0003810600000000, 0.0002559900000000, -0.0002686100000000 ] - [ 0.0024667500000000, 0.0063672000000000, -0.0010293000000000 ] - [ 0.0000891300000000, -0.0000234700000000, 0.0004772200000000 ] - [ -0.0002912100000000, 0.0009684400000000, 0.0003588200000000 ] - [ 0.0002647500000000, 0.0014191000000000, -0.0001829000000000 ] - [ -0.0001286300000000, -0.0003091100000000, 0.0001926100000000 ] - [ 0.0002379600000000, -0.0004913600000000, 0.0001144000000000 ] - [ 0.0000455800000000, 0.0000325500000000, 0.0000086900000000 ] - [ -0.0005189100000000, -0.0031864900000000, -0.0014581500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0057038200000000, -0.0095521100000000, -0.0008190500000000 ] - [ -0.0000457700000000, -0.0012900800000000, 0.0002431300000000 ] - [ 0.0173058300000000, 0.0256007000000000, -0.0023844900000000 ] - [ -0.0005451800000000, 0.0019540300000000, 0.0003484700000000 ] - [ 0.0005594300000000, 0.0014220500000000, 0.0012493500000000 ] - [ -0.0008855300000000, 0.0051365500000000, -0.0033279100000000 ] - [ 0.0003690000000000, -0.0017419300000000, 0.0015843700000000 ] - [ 0.0005288500000000, -0.0026260400000000, -0.0008526700000000 ] - [ 0.0196076500000000, 0.0649203500000000, -0.0729028900000000 ] - [ -0.0005182200000000, 0.0002542100000000, 0.0002731800000000 ] - [ -0.0008196200000000, -0.0109617700000000, -0.0035573500000000 ] - [ -0.0004413300000000, -0.0003017400000000, 0.0005642400000000 ] - [ 0.0010964000000000, -0.0009755000000000, 0.0036322900000000 ] - [ -0.0003888700000000, -0.0029044800000000, -0.0005474500000000 ] - [ 0.0029280900000000, -0.0009824300000000, 0.0041551200000000 ] - [ -0.0010818500000000, 0.0021068200000000, -0.0011809200000000 ] - [ 0.0037439900000000, 0.0148000800000000, -0.0141537400000000 ] - [ 0.0001654800000000, 0.0000170400000000, 0.0000205300000000 ] - [ -0.0001984200000000, 0.0223271500000000, -0.0030706000000000 ] - [ 0.0003248500000000, -0.0001073300000000, -0.0000898800000000 ] - [ -0.0004785400000000, -0.0007744200000000, -0.0013053900000000 ] - [ 0.0012580100000000, 0.0015556800000000, 0.0009058100000000 ] - [ -0.0004211400000000, 0.0009915200000000, -0.0010886900000000 ] - [ 0.0005084300000000, -0.0012421500000000, 0.0004671800000000 ] - [ -0.0520200100000000, -0.1118175800000000, 0.1061351600000000 ] - [ 0.0002363600000000, -0.0003286200000000, -0.0006227600000000 ] - [ -0.0013714000000000, 0.0048426400000000, 0.0028680600000000 ] - [ -0.0000718900000000, 0.0000799600000000, -0.0002936400000000 ] - [ 0.0000623000000000, 0.0006522800000000, -0.0009345100000000 ] - [ 0.0000145800000000, 0.0010124100000000, 0.0003515300000000 ] - [ -0.0000006200000000, -0.0008420500000000, -0.0017138900000000 ] - [ 0.0009407200000000, -0.0008326200000000, 0.0006136600000000 ] - [ 0.0072448600000000, -0.0063201200000000, -0.0048737800000000 ] - [ 0.0003977200000000, -0.0004368200000000, -0.0000184300000000 ] - [ 0.0019773600000000, 0.0037745300000000, 0.0001613300000000 ] - [ -0.0000510700000000, 0.0004445400000000, -0.0000400600000000 ] - [ -0.0008595600000000, 0.0003290600000000, -0.0006116300000000 ] - [ 0.0004094300000000, 0.0018340500000000, 0.0002090700000000 ] - [ -0.0007706000000000, -0.0007919300000000, -0.0007507200000000 ] - [ 0.0004198400000000, -0.0040244500000000, 0.0006219000000000 ] - [ -0.0015986600000000, -0.0080976900000000, 0.0033845300000000 ] - [ 0.0008643800000000, -0.0008562600000000, -0.0004353500000000 ] - [ -0.0017256400000000, 0.0039031400000000, -0.0003426500000000 ] - [ 0.0001528900000000, 0.0007429500000000, -0.0003534200000000 ] - [ 0.0007607300000000, 0.0027214100000000, -0.0026878800000000 ] - [ -0.0004194800000000, 0.0009621100000000, -0.0001592800000000 ] - [ 0.0006189400000000, 0.0008223000000000, -0.0088251700000000 ] - [ -0.0004384200000000, -0.0014788300000000, -0.0001143100000000 ] - [ 0.0012756100000000, 0.0023645800000000, 0.0012300300000000 ] - [ 0.0003458700000000, 0.0005969400000000, -0.0001845400000000 ] - [ 0.0092202300000000, 0.0037058800000000, 0.0043132400000000 ] - [ 0.0004550500000000, -0.0007283200000000, -0.0003848800000000 ] - [ 0.0005397200000000, -0.0011327900000000, -0.0007734900000000 ] - [ -0.0052253100000000, 0.0010850100000000, 0.0004632200000000 ] - [ 0.0004268500000000, 0.0008633800000000, -0.0009425400000000 ] - [ -0.0028411700000000, 0.0019914800000000, 0.0007931100000000 ] - [ 0.0012675000000000, 0.0011613400000000, -0.0005994800000000 ] - [ -0.0000655400000000, 0.0003075700000000, 0.0002995100000000 ] - [ 0.0013480700000000, 0.0004662400000000, -0.0009091300000000 ] - [ 0.0016380400000000, -0.0006383500000000, 0.0019734600000000 ] - [ 0.0000985600000000, -0.0008045200000000, -0.0002120300000000 ] - [ -0.0004686100000000, -0.0001886200000000, 0.0007849500000000 ] - [ -0.0002852000000000, 0.0002492100000000, -0.0003724200000000 ] - [ -0.0019681500000000, 0.0010967300000000, 0.0009753400000000 ] - [ 0.0010294700000000, -0.0019981900000000, -0.0017226800000000 ] - [ -0.0002404900000000, -0.0003251700000000, 0.0000494600000000 ] - [ 0.0007352500000000, 0.0020789000000000, -0.0042994900000000 ] - [ -0.0002366900000000, 0.0004745000000000, 0.0002125900000000 ] - [ -0.0009133400000000, 0.0015570600000000, 0.0010350900000000 ] - [ 0.0013690500000000, 0.0013658100000000, 0.0013084700000000 ] - [ -0.0009679000000000, -0.0010357600000000, 0.0007359200000000 ] - [ 0.0005181700000000, -0.0009504500000000, 0.0008930100000000 ] - [ -0.0013432400000000, 0.0003281000000000, -0.0001709400000000 ] - [ -0.0005207000000000, -0.0004859900000000, 0.0002781300000000 ] - [ -0.0035021500000000, -0.0001138400000000, 0.0005654400000000 ] - [ -0.0000830100000000, 0.0002637100000000, 0.0002377500000000 ] - [ -0.0001249500000000, 0.0000785300000000, -0.0000766900000000 ] - [ 0.0031907100000000, -0.0022784200000000, 0.0003835000000000 ] - [ -0.0002576600000000, -0.0001859100000000, -0.0000944200000000 ] - [ 0.0043851200000000, -0.0025439500000000, -0.0010073900000000 ] - [ -0.0001672700000000, -0.0000207100000000, 0.0002824700000000 ] - [ 0.0001405300000000, -0.0008021300000000, -0.0002164700000000 ] - [ -0.0002456300000000, 0.0005870300000000, 0.0004280900000000 ] - [ -0.0016068700000000, 0.0014887400000000, -0.0038203600000000 ] - [ 0.0001227400000000, 0.0000554200000000, 0.0000151200000000 ] - [ 0.0000967800000000, 0.0005706400000000, -0.0001001900000000 ] - [ 0.0001738100000000, -0.0005882600000000, -0.0000821100000000 ] - [ -0.0000625000000000, -0.0000990000000000, -0.0001979100000000 ] - [ -0.0009509000000000, -0.0008271200000000, 0.0000778600000000 ] - [ 0.0000223300000000, -0.0000334000000000, -0.0000500200000000 ] - [ -0.0002483200000000, -0.0005975700000000, 0.0002621500000000 ] - [ -0.0003858300000000, -0.0010211000000000, -0.0003868100000000 ] - [ 0.0002647200000000, 0.0001208100000000, 0.0003678700000000 ] - [ 0.0001038100000000, -0.0006807300000000, -0.0003355900000000 ] - [ 0.0002463800000000, -0.0002484600000000, 0.0000264100000000 ] - [ 0.0020566200000000, 0.0015505600000000, -0.0007829800000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054620800000000, 0.0097413800000000, 0.0006910700000000 ] - [ -0.0001508300000000, 0.0010844500000000, -0.0000932500000000 ] - [ -0.0185253000000000, -0.0262387200000000, 0.0033261800000000 ] - [ 0.0007452500000000, -0.0021576900000000, -0.0004944800000000 ] - [ -0.0003753200000000, -0.0016033300000000, -0.0011681600000000 ] - [ 0.0011109300000000, -0.0049811400000000, 0.0031870800000000 ] - [ -0.0005768000000000, 0.0015393800000000, -0.0017512700000000 ] - [ -0.0007121600000000, 0.0028437500000000, 0.0009959400000000 ] - [ -0.0190874600000000, -0.0649249700000000, 0.0722778200000000 ] - [ 0.0007690800000000, -0.0005140400000000, -0.0007607700000000 ] - [ 0.0005708900000000, 0.0112207800000000, 0.0030942800000000 ] - [ 0.0001839000000000, 0.0000620800000000, -0.0000892900000000 ] - [ -0.0013492000000000, 0.0007385900000000, -0.0040953600000000 ] - [ 0.0001315300000000, 0.0031518600000000, 0.0010350000000000 ] - [ -0.0026811200000000, 0.0007178900000000, -0.0036982900000000 ] - [ 0.0013142000000000, -0.0018397000000000, 0.0006874700000000 ] - [ -0.0037295800000000, -0.0145469200000000, 0.0137680600000000 ] - [ -0.0001687000000000, 0.0000332200000000, 0.0000355700000000 ] - [ 0.0002062400000000, -0.0227090600000000, 0.0032193400000000 ] - [ -0.0003207600000000, 0.0001461500000000, 0.0000344200000000 ] - [ 0.0004802500000000, 0.0007941800000000, 0.0013609300000000 ] - [ -0.0012590000000000, -0.0015994100000000, -0.0009661600000000 ] - [ 0.0004192500000000, -0.0009460200000000, 0.0010421600000000 ] - [ -0.0005079200000000, 0.0011884800000000, -0.0004075600000000 ] - [ 0.0533784400000000, 0.1133326100000000, -0.1056421000000000 ] - [ 0.0000147100000000, 0.0001270300000000, 0.0005358300000000 ] - [ 0.0011242300000000, -0.0046456000000000, -0.0029729000000000 ] - [ -0.0001782300000000, -0.0002850500000000, 0.0003855800000000 ] - [ -0.0003131800000000, -0.0008596800000000, 0.0008468000000000 ] - [ -0.0002690500000000, -0.0008051800000000, -0.0002678800000000 ] - [ 0.0002460100000000, 0.0006507000000000, 0.0018316600000000 ] - [ -0.0006961400000000, 0.0010379600000000, -0.0007116200000000 ] - [ -0.0069561300000000, 0.0066684600000000, 0.0049381000000000 ] - [ -0.0000545100000000, -0.0000044300000000, -0.0000031400000000 ] - [ -0.0023384700000000, -0.0033408800000000, -0.0001867600000000 ] - [ -0.0002734600000000, -0.0009052200000000, 0.0000726100000000 ] - [ 0.0005234500000000, -0.0007849400000000, 0.0005805800000000 ] - [ -0.0007307400000000, -0.0013752600000000, -0.0001846000000000 ] - [ 0.0011031400000000, 0.0003448000000000, 0.0007841200000000 ] - [ 0.0000108600000000, 0.0044501900000000, -0.0006771100000000 ] - [ 0.0014807000000000, 0.0077527100000000, -0.0036590400000000 ] - [ -0.0010229400000000, 0.0011894000000000, 0.0008516200000000 ] - [ 0.0018968200000000, -0.0042562800000000, 0.0007723700000000 ] - [ -0.0000060300000000, -0.0004236500000000, -0.0000494700000000 ] - [ -0.0006023300000000, -0.0023905000000000, 0.0030789600000000 ] - [ 0.0005679900000000, -0.0012806200000000, -0.0002536700000000 ] - [ -0.0007825100000000, -0.0004893000000000, 0.0084760200000000 ] - [ 0.0002962400000000, 0.0011598000000000, 0.0005213400000000 ] - [ -0.0012674300000000, -0.0023297500000000, -0.0014794200000000 ] - [ -0.0003598600000000, -0.0006257400000000, 0.0004317200000000 ] - [ -0.0092905800000000, -0.0036973800000000, -0.0041238100000000 ] - [ -0.0004437300000000, 0.0006991900000000, 0.0001460200000000 ] - [ -0.0005311600000000, 0.0011041600000000, 0.0010224100000000 ] - [ 0.0052914200000000, -0.0010546100000000, -0.0007138900000000 ] - [ -0.0004334400000000, -0.0008908100000000, 0.0006983800000000 ] - [ 0.0028132200000000, -0.0019597200000000, -0.0005479000000000 ] - [ -0.0014614100000000, -0.0007885600000000, 0.0005452100000000 ] - [ -0.0001334000000000, -0.0007075000000000, -0.0002497900000000 ] - [ -0.0011582000000000, -0.0000515600000000, 0.0009639400000000 ] - [ -0.0014399300000000, 0.0002202600000000, -0.0020195600000000 ] - [ 0.0001056500000000, 0.0003854700000000, 0.0002656500000000 ] - [ 0.0006690200000000, 0.0006051100000000, -0.0008417800000000 ] - [ 0.0000907100000000, -0.0006509900000000, 0.0003233800000000 ] - [ 0.0017549900000000, -0.0006921900000000, -0.0009097600000000 ] - [ -0.0012156400000000, 0.0019360000000000, 0.0016062900000000 ] - [ 0.0000602000000000, 0.0003901000000000, 0.0000678600000000 ] - [ -0.0005765600000000, -0.0021843000000000, 0.0044493700000000 ] - [ 0.0004193400000000, -0.0004103100000000, -0.0003381200000000 ] - [ 0.0010980900000000, -0.0014966500000000, -0.0009168500000000 ] - [ -0.0011880600000000, -0.0014403300000000, -0.0014313200000000 ] - [ 0.0007846100000000, 0.0010983500000000, -0.0008536500000000 ] - [ -0.0006949500000000, 0.0008846000000000, -0.0007686400000000 ] - [ 0.0010899400000000, -0.0001643300000000, 0.0001404500000000 ] - [ 0.0002810400000000, 0.0003297300000000, -0.0002504900000000 ] - [ 0.0037437700000000, 0.0002703500000000, -0.0005441700000000 ] - [ 0.0003224400000000, -0.0004184800000000, -0.0002692600000000 ] - [ 0.0003667800000000, -0.0002339300000000, 0.0001063500000000 ] - [ -0.0029663300000000, 0.0024340300000000, -0.0004154100000000 ] - [ 0.0000125800000000, 0.0000279400000000, 0.0000637800000000 ] - [ -0.0046035000000000, 0.0026928500000000, 0.0010325300000000 ] - [ 0.0001801100000000, 0.0005392000000000, -0.0004641600000000 ] - [ -0.0001284000000000, 0.0002824200000000, 0.0003992000000000 ] - [ 0.0002356000000000, -0.0000708000000000, -0.0002491000000000 ] - [ 0.0016145600000000, -0.0019764200000000, 0.0036512200000000 ] - [ -0.0001357600000000, -0.0005708400000000, 0.0001663400000000 ] - [ -0.0001060700000000, -0.0000563700000000, -0.0000812200000000 ] - [ -0.0001642000000000, 0.0000697100000000, -0.0000981000000000 ] - [ 0.0000724300000000, 0.0006198100000000, 0.0003734100000000 ] - [ 0.0010623800000000, 0.0010139700000000, -0.0004315800000000 ] - [ 0.0000777300000000, -0.0001083100000000, 0.0004006600000000 ] - [ 0.0001558400000000, 0.0007224000000000, 0.0000838600000000 ] - [ 0.0002875400000000, 0.0008974800000000, 0.0000340600000000 ] - [ -0.0003584100000000, -0.0002429400000000, -0.0000192400000000 ] - [ -0.0002013400000000, 0.0008076900000000, -0.0000103400000000 ] - [ -0.0001480400000000, 0.0001120700000000, -0.0003771100000000 ] - [ -0.0019518800000000, -0.0013883700000000, 0.0011345000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033594800000000, 0.0068198200000000, 0.0025802800000000 ] - [ -0.0006043900000000, -0.0001064600000000, -0.0010701700000000 ] - [ -0.0067165300000000, -0.0063359700000000, 0.0159994500000000 ] - [ -0.0031669500000000, 0.0012305600000000, -0.0040278300000000 ] - [ -0.0026921500000000, 0.0012437000000000, -0.0133993800000000 ] - [ 0.0055247800000000, -0.0057977000000000, 0.0035897700000000 ] - [ -0.0001361900000000, 0.0005826000000000, -0.0017483400000000 ] - [ 0.0009145500000000, -0.0009033900000000, 0.0023178200000000 ] - [ -0.0340855400000000, -0.0682753100000000, 0.2144752400000000 ] - [ -0.0011079900000000, -0.0006732600000000, -0.0031823800000000 ] - [ 0.0002180200000000, 0.0038414000000000, 0.0031566100000000 ] - [ -0.0011382600000000, -0.0009369500000000, -0.0019357700000000 ] - [ -0.0008767800000000, 0.0019341800000000, -0.0047508800000000 ] - [ 0.0005037600000000, 0.0002281600000000, 0.0020028300000000 ] - [ -0.0046042000000000, 0.0040336700000000, -0.0087094900000000 ] - [ 0.0041761100000000, -0.0006266000000000, 0.0063889400000000 ] - [ -0.0016393900000000, -0.0138593600000000, 0.0014145000000000 ] - [ 0.0002595500000000, 0.0008226300000000, 0.0005558400000000 ] - [ 0.0003566600000000, -0.0094928700000000, -0.0019499100000000 ] - [ 0.0004548100000000, 0.0004506500000000, 0.0008880100000000 ] - [ -0.0004108900000000, -0.0016909600000000, 0.0027407700000000 ] - [ 0.0002713100000000, 0.0001750500000000, -0.0006239100000000 ] - [ 0.0006295300000000, -0.0020312900000000, 0.0012180000000000 ] - [ -0.0012247600000000, 0.0017794700000000, -0.0012152100000000 ] - [ 0.0668207600000000, 0.1032901700000000, -0.2733547000000000 ] - [ 0.0008824400000000, -0.0006823900000000, 0.0020606000000000 ] - [ 0.0007158300000000, -0.0028061400000000, -0.0029645100000000 ] - [ 0.0002687900000000, 0.0002375000000000, 0.0014880100000000 ] - [ -0.0005621600000000, -0.0009859200000000, 0.0021218700000000 ] - [ -0.0004806800000000, 0.0004125700000000, -0.0011050800000000 ] - [ -0.0004478600000000, 0.0016638400000000, 0.0062900000000000 ] - [ -0.0023341600000000, -0.0005654300000000, -0.0038728700000000 ] - [ -0.0143959400000000, -0.0020725700000000, 0.0073113600000000 ] - [ 0.0022244000000000, 0.0011043400000000, 0.0019826500000000 ] - [ -0.0011360700000000, -0.0010273500000000, -0.0006706000000000 ] - [ 0.0007990000000000, 0.0013517800000000, 0.0010287900000000 ] - [ 0.0001885000000000, -0.0011448000000000, 0.0008837300000000 ] - [ -0.0006795700000000, 0.0001234000000000, -0.0007713300000000 ] - [ 0.0011909700000000, -0.0011834700000000, 0.0019913000000000 ] - [ -0.0132347400000000, 0.0032244900000000, -0.0015615400000000 ] - [ 0.0091346000000000, 0.0001033400000000, 0.0264706600000000 ] - [ -0.0012479200000000, 0.0009918100000000, 0.0020921400000000 ] - [ 0.0007422800000000, -0.0015629200000000, 0.0000562600000000 ] - [ -0.0001626600000000, 0.0004822700000000, 0.0004319400000000 ] - [ -0.0001754700000000, -0.0017341000000000, 0.0026177100000000 ] - [ 0.0001451100000000, -0.0004070700000000, -0.0004660400000000 ] - [ -0.0022229000000000, -0.0070307000000000, 0.0195106900000000 ] - [ -0.0007205500000000, -0.0008183200000000, -0.0003314700000000 ] - [ -0.0006703500000000, 0.0001490500000000, -0.0026756000000000 ] - [ -0.0003307200000000, -0.0002699400000000, 0.0010262900000000 ] - [ 0.0032040400000000, 0.0028484000000000, -0.0045341600000000 ] - [ -0.0000761600000000, 0.0000962600000000, 0.0024708400000000 ] - [ -0.0007524000000000, 0.0009331500000000, 0.0029485800000000 ] - [ 0.0016215100000000, -0.0003268400000000, -0.0035591700000000 ] - [ -0.0000910200000000, -0.0003247200000000, 0.0012052500000000 ] - [ 0.0019965600000000, -0.0009633500000000, -0.0016453800000000 ] - [ -0.0015161100000000, -0.0037671400000000, 0.0006221000000000 ] - [ 0.0000527400000000, 0.0000785500000000, 0.0002310300000000 ] - [ -0.0008310200000000, -0.0009634000000000, -0.0003420800000000 ] - [ 0.0049191900000000, 0.0033578500000000, 0.0056189600000000 ] - [ 0.0017048800000000, -0.0016754100000000, 0.0012115300000000 ] - [ -0.0006219800000000, 0.0021568100000000, -0.0001549100000000 ] - [ 0.0001789900000000, -0.0006108800000000, 0.0000541600000000 ] - [ -0.0017356700000000, 0.0021856100000000, 0.0000376800000000 ] - [ -0.0008465700000000, 0.0002031500000000, 0.0008088200000000 ] - [ -0.0002730200000000, -0.0001176500000000, -0.0002814300000000 ] - [ -0.0046036900000000, -0.0050936400000000, 0.0038326300000000 ] - [ -0.0000551700000000, 0.0002782200000000, -0.0014126500000000 ] - [ 0.0021433100000000, -0.0019729200000000, -0.0022143900000000 ] - [ -0.0005821300000000, 0.0009327200000000, 0.0006472300000000 ] - [ 0.0006785100000000, 0.0007997500000000, -0.0009287400000000 ] - [ -0.0000647700000000, 0.0001927800000000, 0.0000330100000000 ] - [ 0.0006313000000000, -0.0003842500000000, 0.0005082600000000 ] - [ 0.0004958800000000, 0.0003555600000000, -0.0003756200000000 ] - [ -0.0006383000000000, 0.0002702200000000, -0.0001929000000000 ] - [ 0.0007442100000000, -0.0004423700000000, -0.0011523700000000 ] - [ 0.0002228400000000, 0.0000529700000000, -0.0002403200000000 ] - [ -0.0016808600000000, 0.0014958300000000, 0.0016756500000000 ] - [ -0.0003732700000000, -0.0002554300000000, -0.0002127000000000 ] - [ -0.0036508900000000, 0.0017240100000000, 0.0015921900000000 ] - [ 0.0003245700000000, 0.0003506000000000, -0.0009079300000000 ] - [ -0.0000189500000000, -0.0003705600000000, 0.0003356700000000 ] - [ 0.0004061300000000, 0.0004237200000000, -0.0004120200000000 ] - [ -0.0063962600000000, -0.0051920900000000, -0.0066295900000000 ] - [ -0.0008445300000000, -0.0001721600000000, 0.0005559100000000 ] - [ 0.0001945700000000, -0.0003398200000000, -0.0011194900000000 ] - [ -0.0001265400000000, -0.0001912100000000, 0.0001469400000000 ] - [ 0.0000909500000000, -0.0002342600000000, -0.0007536800000000 ] - [ 0.0025157200000000, 0.0060597700000000, -0.0011234500000000 ] - [ 0.0000297800000000, -0.0007263600000000, -0.0000573200000000 ] - [ -0.0000438300000000, 0.0005926900000000, 0.0004629800000000 ] - [ -0.0007945100000000, -0.0034333000000000, -0.0003782200000000 ] - [ 0.0001197100000000, 0.0008748800000000, -0.0002928000000000 ] - [ 0.0002684100000000, -0.0007943100000000, 0.0003390600000000 ] - [ -0.0003885800000000, 0.0006974500000000, -0.0001183700000000 ] - [ 0.0018869700000000, -0.0018640400000000, -0.0006038900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0035908500000000, -0.0066699700000000, -0.0027493200000000 ] - [ 0.0004066600000000, -0.0001005500000000, 0.0012185700000000 ] - [ 0.0064051200000000, 0.0060310200000000, -0.0156551200000000 ] - [ 0.0033603500000000, -0.0014240300000000, 0.0039039700000000 ] - [ 0.0029174300000000, -0.0014696500000000, 0.0136702000000000 ] - [ -0.0053616500000000, 0.0060780500000000, -0.0038017500000000 ] - [ -0.0000641800000000, -0.0007955400000000, 0.0016180400000000 ] - [ -0.0011250400000000, 0.0011093200000000, -0.0021770600000000 ] - [ 0.0372216800000000, 0.0741766900000000, -0.2260672200000000 ] - [ 0.0013766800000000, 0.0004295200000000, 0.0027192600000000 ] - [ -0.0004766900000000, -0.0036731800000000, -0.0036679500000000 ] - [ 0.0008779000000000, 0.0006837400000000, 0.0024292500000000 ] - [ 0.0006238400000000, -0.0022167900000000, 0.0042962100000000 ] - [ -0.0007651500000000, -0.0000007100000000, -0.0015428500000000 ] - [ 0.0049105200000000, -0.0043083300000000, 0.0092664400000000 ] - [ -0.0040111900000000, 0.0008957500000000, -0.0069194100000000 ] - [ 0.0016231100000000, 0.0141432800000000, -0.0015523700000000 ] - [ -0.0002672700000000, -0.0007899600000000, -0.0005007700000000 ] - [ -0.0003568200000000, 0.0095823800000000, 0.0019636600000000 ] - [ -0.0004454500000000, -0.0004116600000000, -0.0009525100000000 ] - [ 0.0004200100000000, 0.0017537300000000, -0.0027034800000000 ] - [ -0.0002506800000000, -0.0001995000000000, 0.0005816000000000 ] - [ -0.0006357800000000, 0.0020686200000000, -0.0012906600000000 ] - [ 0.0012295600000000, -0.0018248400000000, 0.0012770000000000 ] - [ -0.0691093500000000, -0.1085924200000000, 0.2862574000000000 ] - [ -0.0006361900000000, 0.0004804700000000, -0.0021700300000000 ] - [ -0.0009723400000000, 0.0030351900000000, 0.0028893100000000 ] - [ -0.0005175300000000, -0.0004395000000000, -0.0014004000000000 ] - [ 0.0003169000000000, 0.0007958400000000, -0.0022333300000000 ] - [ 0.0002336500000000, -0.0002076000000000, 0.0012026600000000 ] - [ 0.0007077100000000, -0.0018820800000000, -0.0062297400000000 ] - [ 0.0026078900000000, 0.0007636300000000, 0.0038045500000000 ] - [ 0.0151308900000000, 0.0025538900000000, -0.0075080200000000 ] - [ -0.0019245200000000, -0.0015817100000000, -0.0020279800000000 ] - [ 0.0008096900000000, 0.0014959400000000, 0.0006451200000000 ] - [ -0.0011299700000000, -0.0017992700000000, -0.0010055100000000 ] - [ -0.0005251200000000, 0.0007034700000000, -0.0009165800000000 ] - [ 0.0003593500000000, 0.0003381100000000, 0.0008087100000000 ] - [ -0.0008654400000000, 0.0007246700000000, -0.0019755900000000 ] - [ 0.0136765200000000, -0.0027999900000000, 0.0014588100000000 ] - [ -0.0095793000000000, -0.0005036400000000, -0.0276270100000000 ] - [ 0.0011053900000000, -0.0006814000000000, -0.0016915000000000 ] - [ -0.0005975500000000, 0.0012547300000000, 0.0003480000000000 ] - [ 0.0003213400000000, -0.0001575900000000, -0.0008523000000000 ] - [ 0.0003321500000000, 0.0020731200000000, -0.0022184400000000 ] - [ 0.0000052900000000, 0.0000882700000000, 0.0000656100000000 ] - [ 0.0019861100000000, 0.0073050800000000, -0.0197771200000000 ] - [ 0.0005726000000000, 0.0004870400000000, 0.0007346400000000 ] - [ 0.0006616000000000, -0.0001237900000000, 0.0024502500000000 ] - [ 0.0003205200000000, 0.0002422200000000, -0.0007890300000000 ] - [ -0.0031047200000000, -0.0027773900000000, 0.0048713600000000 ] - [ 0.0000937400000000, -0.0001306000000000, -0.0027254200000000 ] - [ 0.0007656900000000, -0.0009699100000000, -0.0027266900000000 ] - [ -0.0016605400000000, 0.0003831200000000, 0.0033189100000000 ] - [ 0.0000794400000000, 0.0002971700000000, -0.0014566800000000 ] - [ -0.0020267100000000, 0.0010007600000000, 0.0019059700000000 ] - [ 0.0013288600000000, 0.0042182300000000, -0.0006777600000000 ] - [ -0.0002520400000000, -0.0004867400000000, -0.0001748900000000 ] - [ 0.0010380200000000, 0.0013794100000000, 0.0003832700000000 ] - [ -0.0046697000000000, -0.0037284400000000, -0.0056111200000000 ] - [ -0.0015303400000000, 0.0012902100000000, -0.0011698500000000 ] - [ 0.0008256800000000, -0.0017715600000000, 0.0001155100000000 ] - [ -0.0003769700000000, 0.0002063100000000, -0.0001110900000000 ] - [ 0.0015339800000000, -0.0017887400000000, 0.0000041400000000 ] - [ 0.0006715300000000, -0.0002697000000000, -0.0009323200000000 ] - [ 0.0000926200000000, 0.0001813000000000, 0.0004034200000000 ] - [ 0.0048419700000000, 0.0050974600000000, -0.0038309300000000 ] - [ 0.0002327800000000, -0.0002111700000000, 0.0013011500000000 ] - [ -0.0019722000000000, 0.0020540700000000, 0.0023508900000000 ] - [ 0.0007724300000000, -0.0009928400000000, -0.0007530900000000 ] - [ -0.0008638300000000, -0.0007408800000000, 0.0008132200000000 ] - [ -0.0001171400000000, -0.0002597900000000, 0.0000844200000000 ] - [ -0.0008758800000000, 0.0005440300000000, -0.0005400400000000 ] - [ -0.0007388500000000, -0.0005150500000000, 0.0004073100000000 ] - [ 0.0008396300000000, -0.0001125400000000, 0.0002334600000000 ] - [ -0.0005062600000000, 0.0002868600000000, 0.0011284000000000 ] - [ 0.0000171600000000, -0.0002103200000000, 0.0002724100000000 ] - [ 0.0019438800000000, -0.0013698600000000, -0.0016863900000000 ] - [ 0.0001345000000000, 0.0000993300000000, 0.0001843500000000 ] - [ 0.0034426000000000, -0.0015734500000000, -0.0015834600000000 ] - [ -0.0003159100000000, 0.0001660800000000, 0.0007314500000000 ] - [ 0.0000315800000000, -0.0001505800000000, -0.0001620100000000 ] - [ -0.0004214600000000, 0.0000958800000000, 0.0005995800000000 ] - [ 0.0063441800000000, 0.0046386900000000, 0.0064487200000000 ] - [ 0.0008423900000000, -0.0003469400000000, -0.0003852900000000 ] - [ -0.0002110700000000, 0.0008689300000000, 0.0009431300000000 ] - [ 0.0001385700000000, -0.0003298700000000, -0.0003258200000000 ] - [ -0.0000760400000000, 0.0007515200000000, 0.0009392800000000 ] - [ -0.0024333400000000, -0.0059979900000000, 0.0007863500000000 ] - [ 0.0000689700000000, 0.0006059600000000, 0.0004032100000000 ] - [ -0.0000540700000000, -0.0004688100000000, -0.0001142700000000 ] - [ 0.0006984200000000, 0.0032973900000000, 0.0000368100000000 ] - [ -0.0002202300000000, -0.0010175100000000, 0.0006450900000000 ] - [ -0.0003690400000000, 0.0009316300000000, -0.0006943400000000 ] - [ 0.0004865100000000, -0.0008278100000000, -0.0002280800000000 ] - [ -0.0017811600000000, 0.0020140600000000, 0.0009715400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0136364800000000, 0.0038839300000000, -0.0034606000000000 ] - [ -0.0025008900000000, 0.0006558700000000, 0.0000769200000000 ] - [ -0.0073402800000000, -0.0055574700000000, 0.0046120600000000 ] - [ 0.0016858100000000, -0.0006197800000000, 0.0005698600000000 ] - [ -0.0037783200000000, 0.0005383800000000, -0.0104685900000000 ] - [ 0.0214815600000000, -0.0161890100000000, 0.0026283400000000 ] - [ 0.0013178500000000, 0.0000094900000000, 0.0003467900000000 ] - [ -0.0031716300000000, -0.0001507200000000, 0.0012903900000000 ] - [ 0.2079609600000000, -0.0344893500000000, -0.0482223800000000 ] - [ -0.0073003800000000, 0.0028830300000000, 0.0033570100000000 ] - [ -0.0002698200000000, 0.0000411500000000, 0.0016669300000000 ] - [ 0.0001887700000000, -0.0004344000000000, 0.0012952700000000 ] - [ 0.0001695200000000, 0.0029079500000000, -0.0019769200000000 ] - [ -0.0016164600000000, 0.0008885900000000, -0.0006387300000000 ] - [ 0.0028807100000000, -0.0012261600000000, 0.0006849300000000 ] - [ -0.0057208000000000, -0.0042870300000000, -0.0123638800000000 ] - [ 0.0092975600000000, -0.0177061700000000, -0.0018071400000000 ] - [ 0.0015382700000000, -0.0022037100000000, -0.0006285700000000 ] - [ -0.0011769900000000, 0.0010412400000000, -0.0003554100000000 ] - [ 0.0003817100000000, 0.0003811000000000, -0.0000557700000000 ] - [ -0.0008215300000000, -0.0019394600000000, 0.0023724600000000 ] - [ 0.0019739600000000, -0.0020483200000000, 0.0005270800000000 ] - [ -0.0004475200000000, 0.0006184200000000, -0.0000901300000000 ] - [ 0.0014452600000000, 0.0020479400000000, 0.0012928600000000 ] - [ 0.0107029400000000, 0.0071671200000000, -0.0145320900000000 ] - [ 0.0013052700000000, -0.0003238900000000, -0.0021301600000000 ] - [ -0.0005302000000000, -0.0020429900000000, -0.0010150900000000 ] - [ 0.0004912900000000, 0.0000052500000000, -0.0009144200000000 ] - [ -0.0004824400000000, -0.0007914800000000, 0.0003094000000000 ] - [ 0.0006980200000000, -0.0004664400000000, 0.0005616600000000 ] - [ -0.0008521700000000, 0.0008286000000000, 0.0010685100000000 ] - [ 0.0252063900000000, 0.0002809000000000, 0.0134631900000000 ] - [ -0.3041800800000000, 0.0694470600000000, 0.0570406300000000 ] - [ 0.0060863200000000, 0.0012275200000000, 0.0014366300000000 ] - [ 0.0005995400000000, 0.0001992200000000, -0.0004957900000000 ] - [ -0.0008483000000000, -0.0001994200000000, -0.0002871300000000 ] - [ 0.0006127000000000, -0.0010965200000000, 0.0004193800000000 ] - [ -0.0007536600000000, 0.0018077300000000, 0.0005823900000000 ] - [ -0.0015205700000000, -0.0004774200000000, 0.0001103200000000 ] - [ 0.0069069100000000, -0.0001606200000000, 0.0019018800000000 ] - [ 0.0195212700000000, 0.0052604200000000, 0.0072009700000000 ] - [ 0.0117891600000000, -0.0085763900000000, -0.0136059300000000 ] - [ -0.0007289200000000, 0.0003036400000000, -0.0002946400000000 ] - [ 0.0006697300000000, 0.0004745200000000, -0.0004471600000000 ] - [ -0.0024486900000000, -0.0009851700000000, 0.0007942900000000 ] - [ 0.0017231400000000, -0.0007978300000000, 0.0000946800000000 ] - [ 0.0000059800000000, 0.0010716100000000, -0.0023455400000000 ] - [ -0.0000663900000000, 0.0003380900000000, 0.0028140800000000 ] - [ -0.0028853800000000, 0.0006228500000000, 0.0006162400000000 ] - [ 0.0007065600000000, 0.0000527000000000, 0.0000998700000000 ] - [ 0.0045855500000000, 0.0030913100000000, -0.0029538200000000 ] - [ -0.0016400500000000, 0.0004069400000000, -0.0025345500000000 ] - [ 0.0009628200000000, -0.0001671800000000, 0.0002049000000000 ] - [ -0.0031277000000000, -0.0042978600000000, 0.0042226800000000 ] - [ -0.0009109000000000, -0.0004925400000000, -0.0000698300000000 ] - [ 0.0052140200000000, -0.0020663300000000, -0.0008124200000000 ] - [ 0.0003033600000000, 0.0317306900000000, -0.0062851800000000 ] - [ 0.0005391900000000, -0.0003169900000000, 0.0003490900000000 ] - [ 0.0011159400000000, -0.0000765900000000, -0.0004843800000000 ] - [ -0.0013035100000000, -0.0004590300000000, -0.0009110000000000 ] - [ 0.0035329200000000, -0.0013135300000000, 0.0006303500000000 ] - [ -0.0037021800000000, 0.0004443500000000, -0.0003552100000000 ] - [ -0.0004925100000000, -0.0002808400000000, 0.0001260200000000 ] - [ 0.0009096600000000, 0.0004159000000000, -0.0003608800000000 ] - [ 0.0006072000000000, -0.0003184500000000, -0.0003970500000000 ] - [ -0.0003769500000000, -0.0001257800000000, -0.0000088500000000 ] - [ -0.0039158700000000, -0.0055451300000000, 0.0049690700000000 ] - [ 0.0011369900000000, -0.0006500700000000, 0.0033846500000000 ] - [ -0.0004199300000000, 0.0003908200000000, 0.0003695600000000 ] - [ 0.0000207700000000, -0.0001089000000000, -0.0012600600000000 ] - [ 0.0006467800000000, 0.0004835000000000, -0.0004108500000000 ] - [ -0.0013624500000000, 0.0010780400000000, -0.0013698100000000 ] - [ 0.0005788000000000, -0.0009002800000000, -0.0008377400000000 ] - [ -0.0004545900000000, -0.0001773100000000, 0.0000537000000000 ] - [ -0.0026211900000000, 0.0001192400000000, -0.0004612500000000 ] - [ 0.0024538300000000, -0.0005341000000000, -0.0003512200000000 ] - [ -0.0006361200000000, -0.0000119000000000, -0.0001094600000000 ] - [ 0.0033419500000000, -0.0003415400000000, -0.0000001600000000 ] - [ 0.0004440000000000, 0.0001437300000000, 0.0002169800000000 ] - [ -0.0070800300000000, 0.0027775300000000, 0.0020957800000000 ] - [ -0.0016286600000000, 0.0019061600000000, 0.0020065100000000 ] - [ -0.0001268400000000, -0.0002957900000000, -0.0001923700000000 ] - [ -0.0004823500000000, 0.0005459300000000, 0.0003037500000000 ] - [ 0.0015579000000000, 0.0004695800000000, 0.0012573400000000 ] - [ -0.0027244400000000, -0.0006220800000000, 0.0009950700000000 ] - [ 0.0015507800000000, -0.0005227700000000, -0.0002277500000000 ] - [ 0.0000330300000000, -0.0000899100000000, -0.0002473200000000 ] - [ -0.0000302100000000, 0.0004072400000000, 0.0001841000000000 ] - [ 0.0040897500000000, -0.0267172300000000, 0.0060637200000000 ] - [ -0.0004169800000000, 0.0000290900000000, -0.0002632500000000 ] - [ -0.0003736800000000, 0.0004015000000000, 0.0003209300000000 ] - [ 0.0002684600000000, 0.0003848500000000, -0.0001194600000000 ] - [ -0.0004451700000000, 0.0001151700000000, -0.0001026900000000 ] - [ -0.0003892800000000, -0.0001964200000000, 0.0001051200000000 ] - [ 0.0003089000000000, -0.0002392400000000, -0.0003412100000000 ] - [ -0.0010831800000000, -0.0006883500000000, 0.0005094900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0139771000000000, -0.0036952900000000, 0.0033343400000000 ] - [ 0.0023140200000000, -0.0008517500000000, 0.0000668000000000 ] - [ 0.0075842100000000, 0.0057989500000000, -0.0044975100000000 ] - [ -0.0014804700000000, 0.0004100000000000, -0.0007199200000000 ] - [ 0.0039900100000000, -0.0007670000000000, 0.0107458200000000 ] - [ -0.0203018100000000, 0.0147322500000000, -0.0026634700000000 ] - [ -0.0015309600000000, -0.0002141900000000, -0.0004950700000000 ] - [ 0.0029953300000000, 0.0003490400000000, -0.0011483800000000 ] - [ -0.2205699600000000, 0.0372961500000000, 0.0525434500000000 ] - [ 0.0076196400000000, -0.0031546900000000, -0.0038701700000000 ] - [ 0.0000026700000000, 0.0002078500000000, -0.0021548000000000 ] - [ -0.0004405000000000, 0.0001843200000000, -0.0008239600000000 ] - [ -0.0004351600000000, -0.0031789300000000, 0.0015132700000000 ] - [ 0.0013997900000000, -0.0006324900000000, 0.0011212400000000 ] - [ -0.0026458200000000, 0.0009809900000000, -0.0002147300000000 ] - [ 0.0060450500000000, 0.0045538200000000, 0.0119302800000000 ] - [ -0.0095376000000000, 0.0181755700000000, 0.0018287100000000 ] - [ -0.0015497200000000, 0.0022177900000000, 0.0006837300000000 ] - [ 0.0012045400000000, -0.0010896000000000, 0.0004112300000000 ] - [ -0.0003832500000000, -0.0003440400000000, -0.0000001400000000 ] - [ 0.0008462200000000, 0.0019946700000000, -0.0023364800000000 ] - [ -0.0019955600000000, 0.0020106300000000, -0.0005817200000000 ] - [ 0.0004484600000000, -0.0005783500000000, 0.0000343000000000 ] - [ -0.0014679600000000, -0.0020923800000000, -0.0012426300000000 ] - [ -0.0106462700000000, -0.0070398400000000, 0.0149966600000000 ] - [ -0.0010664400000000, 0.0001301000000000, 0.0020177000000000 ] - [ 0.0002878300000000, 0.0022710300000000, 0.0009317400000000 ] - [ -0.0007481100000000, -0.0002136800000000, 0.0010145500000000 ] - [ 0.0002374400000000, 0.0005935500000000, -0.0004035800000000 ] - [ -0.0009603500000000, 0.0006747700000000, -0.0004775900000000 ] - [ 0.0011236800000000, -0.0010449100000000, -0.0009885700000000 ] - [ -0.0246205200000000, -0.0001255600000000, -0.0134488400000000 ] - [ 0.3168015000000000, -0.0703535400000000, -0.0610990300000000 ] - [ -0.0057780900000000, -0.0017029500000000, -0.0014861600000000 ] - [ -0.0009288400000000, 0.0002558900000000, 0.0004689800000000 ] - [ 0.0005181700000000, -0.0002530200000000, 0.0003169100000000 ] - [ -0.0009476600000000, 0.0006515900000000, -0.0004532800000000 ] - [ 0.0004071400000000, -0.0013441500000000, -0.0005651700000000 ] - [ 0.0018567400000000, 0.0000220300000000, -0.0000834200000000 ] - [ -0.0065851300000000, 0.0006227400000000, -0.0019192400000000 ] - [ -0.0203181800000000, -0.0057609900000000, -0.0078294800000000 ] - [ -0.0118973000000000, 0.0088226700000000, 0.0139094500000000 ] - [ 0.0008926500000000, -0.0006334900000000, 0.0007047900000000 ] - [ -0.0005226500000000, -0.0001515000000000, 0.0000409900000000 ] - [ 0.0026258300000000, 0.0013228300000000, -0.0003925200000000 ] - [ -0.0015882600000000, 0.0004730000000000, -0.0005016900000000 ] - [ -0.0001553100000000, -0.0007586500000000, 0.0019614000000000 ] - [ -0.0001070100000000, -0.0006743100000000, -0.0024246900000000 ] - [ 0.0029037000000000, -0.0006124400000000, -0.0008748500000000 ] - [ -0.0007194300000000, -0.0000868000000000, 0.0001409300000000 ] - [ -0.0046138000000000, -0.0031030800000000, 0.0032454200000000 ] - [ 0.0016465400000000, -0.0004320200000000, 0.0023190900000000 ] - [ -0.0009572900000000, 0.0001388600000000, 0.0000338900000000 ] - [ 0.0031068800000000, 0.0044226900000000, -0.0045738700000000 ] - [ 0.0009033500000000, 0.0004664600000000, -0.0001715200000000 ] - [ -0.0052787800000000, 0.0021145800000000, 0.0010645900000000 ] - [ -0.0007021700000000, -0.0313824900000000, 0.0063007600000000 ] - [ -0.0007370900000000, -0.0000949300000000, -0.0002972500000000 ] - [ -0.0009252900000000, 0.0004803900000000, 0.0005420500000000 ] - [ 0.0015123900000000, 0.0000578300000000, 0.0008672900000000 ] - [ -0.0033648500000000, 0.0009298600000000, -0.0005882000000000 ] - [ 0.0039180100000000, 0.0001503200000000, 0.0003207100000000 ] - [ 0.0002971300000000, -0.0001231400000000, -0.0001850100000000 ] - [ -0.0011127200000000, -0.0000076300000000, 0.0004175900000000 ] - [ -0.0008002800000000, 0.0002577000000000, 0.0002852600000000 ] - [ 0.0001990200000000, 0.0001933200000000, 0.0001315000000000 ] - [ 0.0041405200000000, 0.0055452000000000, -0.0049258700000000 ] - [ -0.0009321300000000, 0.0007061000000000, -0.0035136200000000 ] - [ 0.0006020000000000, -0.0003261900000000, -0.0002496700000000 ] - [ 0.0001801000000000, 0.0000660600000000, 0.0011679000000000 ] - [ -0.0008342500000000, -0.0004253900000000, 0.0002916900000000 ] - [ 0.0011927700000000, -0.0011517100000000, 0.0014995200000000 ] - [ -0.0008156700000000, 0.0010654700000000, 0.0008190300000000 ] - [ 0.0002114300000000, 0.0000204900000000, -0.0000236000000000 ] - [ 0.0028872300000000, 0.0000445500000000, 0.0004954000000000 ] - [ -0.0022343600000000, 0.0003855400000000, 0.0003098200000000 ] - [ 0.0008866000000000, -0.0001482400000000, 0.0001416600000000 ] - [ -0.0031454300000000, 0.0004872200000000, -0.0000136000000000 ] - [ -0.0006806600000000, -0.0002989400000000, -0.0002472900000000 ] - [ 0.0069140500000000, -0.0026386600000000, -0.0020857900000000 ] - [ 0.0016418600000000, -0.0014156100000000, -0.0022220300000000 ] - [ 0.0001358700000000, -0.0002218700000000, 0.0003725700000000 ] - [ 0.0004741500000000, -0.0000281600000000, -0.0001235400000000 ] - [ -0.0015866100000000, -0.0009955600000000, -0.0014466200000000 ] - [ 0.0027339500000000, 0.0000998000000000, -0.0008189300000000 ] - [ -0.0015862300000000, 0.0010392200000000, 0.0000341800000000 ] - [ -0.0000211600000000, -0.0004317500000000, 0.0000738300000000 ] - [ 0.0000403000000000, 0.0001094100000000, -0.0000068200000000 ] - [ -0.0035677200000000, 0.0270125000000000, -0.0065371700000000 ] - [ 0.0005145000000000, -0.0001494200000000, 0.0006146000000000 ] - [ 0.0002769800000000, -0.0002674600000000, 0.0000278400000000 ] - [ -0.0003688300000000, -0.0005202700000000, -0.0002292600000000 ] - [ 0.0003481000000000, -0.0002558600000000, 0.0004562900000000 ] - [ 0.0003244300000000, 0.0002968100000000, -0.0004267000000000 ] - [ -0.0002115100000000, 0.0001087900000000, -0.0000026400000000 ] - [ 0.0011894400000000, 0.0008215500000000, -0.0001636200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018840600000000, -0.0136777100000000, -0.0024154200000000 ] - [ 0.0001108700000000, -0.0028000300000000, 0.0004816300000000 ] - [ -0.0001959900000000, -0.0004269900000000, 0.0004613300000000 ] - [ -0.0005497300000000, 0.0017969800000000, 0.0006044200000000 ] - [ 0.0007099500000000, 0.0032809900000000, -0.0009370300000000 ] - [ -0.0094736800000000, 0.0367123300000000, -0.0057668400000000 ] - [ -0.0006970700000000, -0.0018385700000000, -0.0001341000000000 ] - [ 0.0007304100000000, -0.0007347000000000, -0.0017731800000000 ] - [ -0.0351010200000000, 0.0513386100000000, 0.0048236900000000 ] - [ 0.0028558500000000, -0.0028575400000000, -0.0031900100000000 ] - [ 0.0001345300000000, -0.0040993200000000, -0.0016929900000000 ] - [ -0.0001831600000000, 0.0007634000000000, 0.0017757600000000 ] - [ 0.0016901600000000, -0.0008147800000000, 0.0036891900000000 ] - [ 0.0005377100000000, -0.0066914200000000, -0.0007349700000000 ] - [ -0.0002308100000000, -0.0009121200000000, -0.0004959700000000 ] - [ 0.0007769100000000, 0.0053429200000000, 0.0016778400000000 ] - [ -0.0216422200000000, 0.0114398700000000, 0.0045398000000000 ] - [ -0.0006179400000000, 0.0021449500000000, 0.0003899500000000 ] - [ 0.0013900600000000, 0.0022284400000000, -0.0003461900000000 ] - [ -0.0000556600000000, -0.0009949900000000, -0.0003065800000000 ] - [ -0.0010914000000000, -0.0010086800000000, -0.0016907500000000 ] - [ -0.0021536600000000, 0.0034864900000000, -0.0001896800000000 ] - [ 0.0000436400000000, 0.0009808800000000, 0.0000570000000000 ] - [ 0.0004857100000000, -0.0024292900000000, 0.0006410700000000 ] - [ 0.0039573200000000, -0.0063452900000000, -0.0023102900000000 ] - [ -0.0000420200000000, -0.0003181200000000, 0.0012925400000000 ] - [ -0.0006246700000000, 0.0036582700000000, 0.0012205900000000 ] - [ 0.0004779900000000, 0.0005731000000000, -0.0015371300000000 ] - [ 0.0000239900000000, 0.0004519700000000, -0.0009698600000000 ] - [ -0.0006497500000000, 0.0017043800000000, -0.0000574100000000 ] - [ 0.0005711300000000, -0.0006662300000000, 0.0010001300000000 ] - [ -0.0053526200000000, -0.0041175700000000, -0.0030444400000000 ] - [ 0.0682999700000000, -0.1540028300000000, 0.0064482500000000 ] - [ -0.0012770800000000, 0.0001164300000000, 0.0002724300000000 ] - [ -0.0001340700000000, 0.0014681300000000, 0.0004377100000000 ] - [ -0.0001402700000000, -0.0002462200000000, -0.0000972200000000 ] - [ -0.0010395300000000, 0.0000563700000000, -0.0005369500000000 ] - [ -0.0017330200000000, 0.0080589500000000, -0.0007523500000000 ] - [ 0.0004085800000000, -0.0002374000000000, -0.0002449300000000 ] - [ -0.0002033400000000, -0.0009666600000000, -0.0006723700000000 ] - [ 0.0045468900000000, -0.0068812000000000, 0.0011010900000000 ] - [ -0.0081596800000000, 0.0028473800000000, 0.0084679000000000 ] - [ -0.0006151000000000, 0.0014177900000000, 0.0010680800000000 ] - [ 0.0002196400000000, 0.0003186800000000, -0.0006286100000000 ] - [ -0.0011861600000000, 0.0026406100000000, -0.0026517800000000 ] - [ -0.0001891400000000, 0.0024203800000000, -0.0001439400000000 ] - [ 0.0001219000000000, 0.0001599100000000, -0.0001945900000000 ] - [ -0.0011671400000000, -0.0022935600000000, -0.0011068600000000 ] - [ 0.0001701300000000, 0.0025519500000000, 0.0035130900000000 ] - [ 0.0001003400000000, 0.0006591400000000, 0.0001414000000000 ] - [ -0.0003332500000000, -0.0000051600000000, 0.0001170400000000 ] - [ 0.0009791700000000, -0.0022651300000000, -0.0003092000000000 ] - [ -0.0000505400000000, -0.0007569000000000, -0.0001249200000000 ] - [ -0.0023543900000000, 0.0080690400000000, -0.0108369300000000 ] - [ 0.0006908600000000, 0.0016555700000000, -0.0003327900000000 ] - [ -0.0046020800000000, 0.0020443800000000, 0.0015981700000000 ] - [ 0.0178096300000000, 0.0436931900000000, -0.0149274600000000 ] - [ 0.0000479000000000, 0.0010387400000000, -0.0001294500000000 ] - [ -0.0001310100000000, 0.0007050000000000, 0.0000374900000000 ] - [ 0.0002033900000000, -0.0009751200000000, -0.0000521600000000 ] - [ 0.0003868200000000, -0.0019490900000000, 0.0001822400000000 ] - [ -0.0004229800000000, 0.0264382400000000, 0.0019895200000000 ] - [ 0.0000362800000000, 0.0006065800000000, -0.0003554700000000 ] - [ -0.0003035100000000, -0.0003588700000000, 0.0004223500000000 ] - [ 0.0012670400000000, -0.0014073700000000, -0.0015489800000000 ] - [ -0.0002115400000000, -0.0002803100000000, -0.0000383800000000 ] - [ 0.0001091100000000, 0.0000682400000000, -0.0001498200000000 ] - [ -0.0007406000000000, 0.0027172400000000, -0.0019235800000000 ] - [ -0.0001016700000000, 0.0004276300000000, 0.0002964600000000 ] - [ 0.0022322600000000, 0.0026571700000000, 0.0026310500000000 ] - [ -0.0008735400000000, -0.0018260800000000, 0.0008771000000000 ] - [ 0.0002983800000000, -0.0010767500000000, 0.0010460000000000 ] - [ -0.0019519800000000, 0.0002730200000000, -0.0012310400000000 ] - [ -0.0003375600000000, -0.0003658600000000, 0.0000869700000000 ] - [ 0.0005213200000000, 0.0000221400000000, 0.0001050100000000 ] - [ -0.0004673400000000, 0.0010035400000000, 0.0007223500000000 ] - [ 0.0000165000000000, 0.0001840100000000, -0.0000246600000000 ] - [ -0.0033825100000000, -0.0016273900000000, 0.0015274800000000 ] - [ -0.0004733400000000, -0.0007671400000000, -0.0003190900000000 ] - [ 0.0067605500000000, -0.0023041900000000, -0.0022566900000000 ] - [ -0.0011270000000000, 0.0041816800000000, 0.0040431900000000 ] - [ -0.0000917700000000, -0.0009173200000000, 0.0003119600000000 ] - [ 0.0001907100000000, 0.0001481300000000, 0.0000157200000000 ] - [ 0.0002096300000000, 0.0003703400000000, -0.0001062500000000 ] - [ 0.0000318200000000, 0.0007337600000000, -0.0002182400000000 ] - [ -0.0013757700000000, -0.0001255000000000, -0.0023551600000000 ] - [ 0.0002146900000000, -0.0009162300000000, 0.0000047400000000 ] - [ 0.0000658500000000, 0.0002448000000000, 0.0001535100000000 ] - [ -0.0137124200000000, -0.0058156200000000, 0.0064589200000000 ] - [ 0.0001623000000000, -0.0009164400000000, 0.0003564300000000 ] - [ 0.0001857600000000, -0.0007341800000000, 0.0000557000000000 ] - [ 0.0000043800000000, 0.0003477000000000, -0.0002364200000000 ] - [ 0.0002001800000000, 0.0006646700000000, 0.0003034500000000 ] - [ 0.0042632400000000, -0.0069970200000000, 0.0042927600000000 ] - [ 0.0000823100000000, -0.0004155500000000, 0.0001201000000000 ] - [ 0.0003329400000000, 0.0012503200000000, 0.0002385400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020102900000000, 0.0138898300000000, 0.0022461600000000 ] - [ -0.0003260700000000, 0.0025952900000000, -0.0003259200000000 ] - [ 0.0003386000000000, 0.0005535900000000, -0.0002705400000000 ] - [ 0.0007622800000000, -0.0020043000000000, -0.0007491300000000 ] - [ -0.0005343100000000, -0.0034710100000000, 0.0009943200000000 ] - [ 0.0116175800000000, -0.0385012900000000, 0.0059227900000000 ] - [ 0.0005077400000000, 0.0016352500000000, -0.0000069000000000 ] - [ -0.0009450600000000, 0.0009458700000000, 0.0019159700000000 ] - [ 0.0362073500000000, -0.0515253400000000, -0.0045611700000000 ] - [ -0.0026403000000000, 0.0025960200000000, 0.0027215000000000 ] - [ -0.0003866600000000, 0.0043401200000000, 0.0012122200000000 ] - [ -0.0000699600000000, -0.0010042300000000, -0.0012814400000000 ] - [ -0.0019387700000000, 0.0005962900000000, -0.0041594400000000 ] - [ -0.0008253000000000, 0.0069295000000000, 0.0011974400000000 ] - [ 0.0005100400000000, 0.0006413600000000, 0.0009853900000000 ] - [ -0.0005472600000000, -0.0050922400000000, -0.0021719500000000 ] - [ 0.0213180600000000, -0.0113164900000000, -0.0045389000000000 ] - [ 0.0006247400000000, -0.0021076100000000, -0.0003401000000000 ] - [ -0.0013996500000000, -0.0022554300000000, 0.0004026300000000 ] - [ 0.0000599600000000, 0.0010270000000000, 0.0002486600000000 ] - [ 0.0010902300000000, 0.0010163700000000, 0.0017559100000000 ] - [ 0.0021862000000000, -0.0035288700000000, 0.0001400500000000 ] - [ -0.0000520400000000, -0.0009319000000000, -0.0001145100000000 ] - [ -0.0004835500000000, 0.0023851400000000, -0.0005809800000000 ] - [ -0.0035864200000000, 0.0066440400000000, 0.0023129900000000 ] - [ 0.0002980200000000, 0.0001160500000000, -0.0013938900000000 ] - [ 0.0003672900000000, -0.0034586500000000, -0.0013048800000000 ] - [ -0.0007212600000000, -0.0007777900000000, 0.0016130700000000 ] - [ -0.0002773700000000, -0.0006631100000000, 0.0008786900000000 ] - [ 0.0004103900000000, -0.0015071700000000, 0.0001593300000000 ] - [ -0.0003323800000000, 0.0004722900000000, -0.0009083000000000 ] - [ 0.0056142500000000, 0.0043560100000000, 0.0029798800000000 ] - [ -0.0714373000000000, 0.1557686400000000, -0.0059819200000000 ] - [ 0.0016524000000000, -0.0005513000000000, -0.0002860600000000 ] - [ -0.0001903400000000, -0.0010103000000000, -0.0004667600000000 ] - [ -0.0001955900000000, -0.0002140700000000, 0.0001210000000000 ] - [ 0.0007087800000000, -0.0005202800000000, 0.0005077300000000 ] - [ 0.0014184900000000, -0.0076178100000000, 0.0007998200000000 ] - [ -0.0000899700000000, -0.0002121800000000, 0.0002751600000000 ] - [ 0.0005800500000000, 0.0014063900000000, 0.0006442000000000 ] - [ -0.0045518600000000, 0.0066264700000000, -0.0014744800000000 ] - [ 0.0080663700000000, -0.0025193400000000, -0.0081240600000000 ] - [ 0.0007616000000000, -0.0017366400000000, -0.0006590700000000 ] - [ -0.0000628000000000, 0.0000035400000000, 0.0002142200000000 ] - [ 0.0013216900000000, -0.0023245000000000, 0.0030537400000000 ] - [ 0.0003614300000000, -0.0027435600000000, -0.0002674700000000 ] - [ -0.0002765900000000, 0.0001747800000000, -0.0002394600000000 ] - [ 0.0010221300000000, 0.0019774100000000, 0.0015199900000000 ] - [ -0.0001927300000000, -0.0025139200000000, -0.0037353400000000 ] - [ -0.0001058700000000, -0.0006891400000000, 0.0000999700000000 ] - [ 0.0003786600000000, 0.0000712400000000, 0.0001009000000000 ] - [ -0.0009816600000000, 0.0022382900000000, 0.0000700400000000 ] - [ 0.0000665100000000, 0.0007226900000000, 0.0003694000000000 ] - [ 0.0023950400000000, -0.0081386300000000, 0.0107449300000000 ] - [ -0.0007023900000000, -0.0016921500000000, 0.0000819900000000 ] - [ 0.0045831100000000, -0.0020189100000000, -0.0013465400000000 ] - [ -0.0175414000000000, -0.0423279300000000, 0.0145617200000000 ] - [ -0.0002456400000000, -0.0014420800000000, 0.0001797300000000 ] - [ 0.0003350100000000, -0.0002958600000000, 0.0000111900000000 ] - [ -0.0000144700000000, 0.0005615300000000, -0.0000075400000000 ] - [ -0.0001688400000000, 0.0015232400000000, -0.0001237200000000 ] - [ 0.0005808400000000, -0.0265620400000000, -0.0021358500000000 ] - [ -0.0002367800000000, -0.0010128500000000, 0.0003062100000000 ] - [ 0.0001100500000000, 0.0007583800000000, -0.0003731100000000 ] - [ -0.0014415400000000, 0.0013400300000000, 0.0014237600000000 ] - [ 0.0000295200000000, 0.0003440000000000, 0.0001602600000000 ] - [ 0.0000439000000000, -0.0001864400000000, 0.0003137000000000 ] - [ 0.0009358700000000, -0.0026683200000000, 0.0018117900000000 ] - [ 0.0002788400000000, -0.0003600100000000, -0.0001715200000000 ] - [ -0.0020579000000000, -0.0027426000000000, -0.0027602300000000 ] - [ 0.0006967400000000, 0.0018950600000000, -0.0009964300000000 ] - [ -0.0004871500000000, 0.0010166300000000, -0.0009316700000000 ] - [ 0.0017044700000000, -0.0001132100000000, 0.0011941400000000 ] - [ 0.0000898300000000, 0.0002054200000000, -0.0000559400000000 ] - [ -0.0003025200000000, 0.0001260000000000, -0.0000811700000000 ] - [ 0.0007152000000000, -0.0011600800000000, -0.0007595900000000 ] - [ 0.0002221000000000, -0.0003409400000000, 0.0000537100000000 ] - [ 0.0036487400000000, 0.0017844000000000, -0.0015689700000000 ] - [ 0.0002252000000000, 0.0006084100000000, 0.0002913700000000 ] - [ -0.0069914900000000, 0.0024643000000000, 0.0022816000000000 ] - [ 0.0011586200000000, -0.0035818200000000, -0.0042173600000000 ] - [ 0.0001056300000000, 0.0003963500000000, -0.0001340100000000 ] - [ -0.0002037200000000, 0.0003695300000000, 0.0001627600000000 ] - [ -0.0002094300000000, -0.0008816700000000, -0.0000575100000000 ] - [ -0.0000562400000000, -0.0012498700000000, 0.0003972900000000 ] - [ 0.0013844900000000, 0.0006337600000000, 0.0021941400000000 ] - [ -0.0002043700000000, 0.0003984000000000, -0.0001873100000000 ] - [ -0.0000550200000000, 0.0002743300000000, 0.0000268300000000 ] - [ 0.0139505500000000, 0.0064729900000000, -0.0069772200000000 ] - [ -0.0000628800000000, 0.0007743300000000, -0.0000085700000000 ] - [ -0.0002845200000000, 0.0008628400000000, 0.0002924800000000 ] - [ -0.0000994400000000, -0.0004727000000000, -0.0001117200000000 ] - [ -0.0002980100000000, -0.0007890100000000, 0.0000440700000000 ] - [ -0.0043995800000000, 0.0071322100000000, -0.0046903900000000 ] - [ 0.0000186900000000, 0.0002756400000000, -0.0004725500000000 ] - [ -0.0002386400000000, -0.0011116700000000, 0.0001147200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0044727800000000, 0.0003540300000000, 0.0040162300000000 ] - [ 0.0003654500000000, -0.0003136100000000, 0.0000386300000000 ] - [ 0.0049548100000000, 0.0058825600000000, -0.0026639300000000 ] - [ 0.0002502000000000, -0.0004241100000000, -0.0050112400000000 ] - [ -0.0009849000000000, -0.0001940700000000, -0.0009452300000000 ] - [ 0.0018550500000000, -0.0041709500000000, 0.0148712100000000 ] - [ 0.0000098800000000, 0.0002703400000000, -0.0015328000000000 ] - [ 0.0002171500000000, -0.0008041000000000, -0.0001152600000000 ] - [ -0.0482181200000000, 0.0055535500000000, 0.0439141900000000 ] - [ 0.0021822900000000, -0.0021990300000000, -0.0031425800000000 ] - [ 0.0002685100000000, 0.0018145900000000, 0.0001701300000000 ] - [ -0.0001628100000000, 0.0000518300000000, -0.0017451400000000 ] - [ -0.0008536000000000, 0.0023346400000000, -0.0005182200000000 ] - [ 0.0007223800000000, 0.0016262900000000, 0.0024097000000000 ] - [ -0.0005447500000000, -0.0000326000000000, -0.0034235500000000 ] - [ -0.0011853100000000, -0.0013265700000000, -0.0013498900000000 ] - [ -0.0005569700000000, 0.0025198300000000, -0.0051111800000000 ] - [ -0.0004459900000000, 0.0014654300000000, 0.0003716600000000 ] - [ -0.0008479100000000, -0.0019943600000000, 0.0003411400000000 ] - [ -0.0002807800000000, -0.0000622100000000, 0.0010002900000000 ] - [ 0.0018491800000000, -0.0018561800000000, 0.0009380400000000 ] - [ -0.0000248000000000, -0.0005603200000000, -0.0013201800000000 ] - [ 0.0000146700000000, -0.0001404500000000, 0.0006852900000000 ] - [ 0.0001777100000000, 0.0011006500000000, 0.0001226400000000 ] - [ -0.0170944000000000, -0.0048336900000000, 0.0075429800000000 ] - [ -0.0000700300000000, -0.0001103700000000, 0.0019607500000000 ] - [ 0.0000850600000000, -0.0000748000000000, -0.0007079500000000 ] - [ -0.0002524100000000, -0.0000434500000000, 0.0010665500000000 ] - [ -0.0003127800000000, -0.0006951600000000, 0.0008534600000000 ] - [ -0.0003253400000000, 0.0002991900000000, -0.0007477300000000 ] - [ 0.0003789400000000, 0.0006640600000000, 0.0020302600000000 ] - [ 0.0065275900000000, -0.0005512500000000, -0.0015786700000000 ] - [ 0.0593043600000000, 0.0063932400000000, -0.0618892700000000 ] - [ -0.0012893900000000, 0.0000537300000000, 0.0003483500000000 ] - [ -0.0006477900000000, -0.0002263800000000, 0.0000225900000000 ] - [ 0.0001379200000000, -0.0001153800000000, 0.0007137100000000 ] - [ 0.0002676900000000, -0.0007483500000000, -0.0001692300000000 ] - [ -0.0007430100000000, -0.0005463500000000, -0.0012399600000000 ] - [ 0.0002631300000000, 0.0000309000000000, 0.0014381900000000 ] - [ -0.0017522400000000, 0.0008869100000000, 0.0005975500000000 ] - [ 0.0058273100000000, -0.0000848500000000, -0.0073515700000000 ] - [ -0.0095074500000000, 0.0063019900000000, 0.0068810000000000 ] - [ 0.0000535500000000, -0.0003425200000000, 0.0008456200000000 ] - [ -0.0001741800000000, 0.0002465800000000, 0.0007007400000000 ] - [ 0.0009326200000000, -0.0002380100000000, -0.0000638800000000 ] - [ -0.0003399600000000, -0.0004303900000000, -0.0009821800000000 ] - [ 0.0002779800000000, -0.0005871400000000, 0.0029615800000000 ] - [ 0.0006007600000000, 0.0003685700000000, 0.0020085400000000 ] - [ 0.0000167300000000, 0.0018452200000000, -0.0006135800000000 ] - [ -0.0002027900000000, -0.0000459200000000, 0.0005917000000000 ] - [ -0.0005356100000000, -0.0002306300000000, -0.0017619100000000 ] - [ -0.0008886900000000, 0.0004788600000000, 0.0042044400000000 ] - [ 0.0000066800000000, 0.0001259100000000, 0.0010749200000000 ] - [ 0.0023718800000000, -0.0091547100000000, 0.0054805900000000 ] - [ 0.0002026000000000, 0.0000808600000000, 0.0003600600000000 ] - [ -0.0005740100000000, 0.0004714800000000, -0.0002483800000000 ] - [ -0.0044789100000000, -0.0186285100000000, -0.0025670700000000 ] - [ -0.0002056000000000, 0.0000726000000000, -0.0001968500000000 ] - [ -0.0000648700000000, -0.0000995000000000, 0.0003358100000000 ] - [ 0.0006891600000000, 0.0003465000000000, 0.0015868100000000 ] - [ -0.0000510400000000, -0.0003716500000000, -0.0002325200000000 ] - [ -0.0000288400000000, 0.0060723900000000, -0.0024038100000000 ] - [ -0.0000902500000000, -0.0003185000000000, 0.0005691200000000 ] - [ -0.0003039900000000, 0.0008521800000000, 0.0004129600000000 ] - [ 0.0001995000000000, -0.0001266400000000, -0.0006294400000000 ] - [ -0.0002031100000000, -0.0000725600000000, -0.0002271800000000 ] - [ -0.0005948000000000, -0.0012988400000000, 0.0021494300000000 ] - [ 0.0020408100000000, -0.0007216200000000, -0.0022152000000000 ] - [ 0.0005403200000000, -0.0004130200000000, -0.0007166000000000 ] - [ -0.0014492700000000, -0.0005964900000000, -0.0023014600000000 ] - [ -0.0000878900000000, 0.0001368500000000, -0.0001866300000000 ] - [ 0.0004227400000000, -0.0003902200000000, 0.0006603000000000 ] - [ -0.0004846700000000, -0.0006748300000000, 0.0002086200000000 ] - [ 0.0000557300000000, 0.0000422700000000, -0.0001270400000000 ] - [ 0.0005301900000000, 0.0003961900000000, 0.0001148000000000 ] - [ -0.0012052800000000, 0.0005392500000000, -0.0017664000000000 ] - [ 0.0001656600000000, 0.0000377800000000, -0.0001533100000000 ] - [ 0.0019176200000000, 0.0018559200000000, -0.0005625600000000 ] - [ -0.0004115900000000, -0.0002392000000000, -0.0002112300000000 ] - [ 0.0005012300000000, -0.0002870400000000, -0.0003744100000000 ] - [ 0.0007922100000000, 0.0003191400000000, -0.0015543200000000 ] - [ 0.0000127900000000, -0.0002802300000000, 0.0004242100000000 ] - [ 0.0001019800000000, 0.0002301300000000, -0.0004346700000000 ] - [ -0.0003805200000000, -0.0009887800000000, -0.0016808100000000 ] - [ 0.0000997200000000, -0.0003795300000000, 0.0009057500000000 ] - [ -0.0007693000000000, -0.0016343600000000, -0.0007934700000000 ] - [ -0.0001970300000000, 0.0000623400000000, -0.0002956900000000 ] - [ -0.0000362500000000, 0.0001588300000000, -0.0003356600000000 ] - [ 0.0049734700000000, 0.0113199000000000, 0.0066916700000000 ] - [ 0.0002000400000000, -0.0006266700000000, 0.0003942200000000 ] - [ -0.0000092600000000, 0.0001895700000000, 0.0001710000000000 ] - [ -0.0002437100000000, -0.0007547000000000, -0.0005655100000000 ] - [ 0.0000657400000000, 0.0000536300000000, 0.0002231900000000 ] - [ 0.0008371300000000, -0.0009041300000000, 0.0003328100000000 ] - [ 0.0000681500000000, -0.0002210500000000, -0.0006453600000000 ] - [ 0.0002487100000000, -0.0007407800000000, -0.0003327400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0042648800000000, -0.0001418700000000, -0.0041535500000000 ] - [ -0.0005648200000000, 0.0001081000000000, 0.0001045000000000 ] - [ -0.0047304900000000, -0.0056626100000000, 0.0028092200000000 ] - [ -0.0000627600000000, 0.0002305300000000, 0.0048703000000000 ] - [ 0.0012000500000000, -0.0000009900000000, 0.0010591700000000 ] - [ -0.0017151000000000, 0.0045483500000000, -0.0151233400000000 ] - [ -0.0002120800000000, -0.0004744700000000, 0.0013808900000000 ] - [ -0.0004176000000000, 0.0010057200000000, 0.0002707000000000 ] - [ 0.0484950000000000, -0.0052708800000000, -0.0439982400000000 ] - [ -0.0019184800000000, 0.0019408400000000, 0.0026438400000000 ] - [ -0.0005228400000000, -0.0015580200000000, -0.0006384700000000 ] - [ -0.0000978500000000, -0.0003111900000000, 0.0022187900000000 ] - [ 0.0005992900000000, -0.0026062600000000, 0.0000284800000000 ] - [ -0.0009720200000000, -0.0013754600000000, -0.0019218400000000 ] - [ 0.0008022300000000, -0.0002108100000000, 0.0039014300000000 ] - [ 0.0014320200000000, 0.0015877100000000, 0.0009159700000000 ] - [ 0.0005323900000000, -0.0025089000000000, 0.0050407300000000 ] - [ 0.0004416200000000, -0.0014267000000000, -0.0003142900000000 ] - [ 0.0008508200000000, 0.0019452700000000, -0.0002878200000000 ] - [ 0.0002908000000000, 0.0001063000000000, -0.0010572700000000 ] - [ -0.0018650700000000, 0.0019123200000000, -0.0008920700000000 ] - [ 0.0000251500000000, 0.0005250000000000, 0.0012600400000000 ] - [ -0.0000186700000000, 0.0001774500000000, -0.0007408400000000 ] - [ -0.0001796600000000, -0.0011397800000000, -0.0000721100000000 ] - [ 0.0170405400000000, 0.0049787000000000, -0.0072749500000000 ] - [ 0.0003237200000000, -0.0000957300000000, -0.0020500900000000 ] - [ -0.0003332800000000, 0.0002741300000000, 0.0006089900000000 ] - [ 0.0000038600000000, -0.0001578000000000, -0.0009677900000000 ] - [ 0.0000639400000000, 0.0004958600000000, -0.0009451200000000 ] - [ 0.0000755800000000, -0.0000957300000000, 0.0008340400000000 ] - [ -0.0001348100000000, -0.0008717700000000, -0.0019367300000000 ] - [ -0.0063025600000000, 0.0007466900000000, 0.0014408800000000 ] - [ -0.0587417600000000, -0.0060279000000000, 0.0624728500000000 ] - [ 0.0016320200000000, -0.0005051400000000, -0.0003709400000000 ] - [ 0.0003179400000000, 0.0006786300000000, -0.0000543200000000 ] - [ -0.0004675100000000, -0.0003333900000000, -0.0006835800000000 ] - [ -0.0006046900000000, 0.0002984200000000, 0.0001443100000000 ] - [ 0.0004064400000000, 0.0010067600000000, 0.0012603800000000 ] - [ 0.0000663300000000, -0.0004897700000000, -0.0014095900000000 ] - [ 0.0020701100000000, -0.0004308600000000, -0.0006322500000000 ] - [ -0.0059833900000000, -0.0002581100000000, 0.0069511500000000 ] - [ 0.0094419700000000, -0.0060334000000000, -0.0064962900000000 ] - [ 0.0000980600000000, 0.0000181700000000, -0.0004381400000000 ] - [ 0.0003274600000000, 0.0000790800000000, -0.0011104600000000 ] - [ -0.0007740600000000, 0.0005643500000000, 0.0004801300000000 ] - [ 0.0004916400000000, 0.0001051200000000, 0.0005727000000000 ] - [ -0.0004327400000000, 0.0009087400000000, -0.0033645100000000 ] - [ -0.0007461400000000, -0.0006952100000000, -0.0016045200000000 ] - [ -0.0000285400000000, -0.0017958200000000, 0.0003660000000000 ] - [ 0.0001899000000000, 0.0000158800000000, -0.0003453600000000 ] - [ 0.0005411300000000, 0.0002610500000000, 0.0019924600000000 ] - [ 0.0009279200000000, -0.0005136900000000, -0.0045075100000000 ] - [ 0.0000020600000000, -0.0001566100000000, -0.0008277800000000 ] - [ -0.0023275000000000, 0.0090653600000000, -0.0056787400000000 ] - [ -0.0002134000000000, -0.0001089700000000, -0.0006007400000000 ] - [ 0.0005672700000000, -0.0004459500000000, 0.0004874800000000 ] - [ 0.0042622600000000, 0.0190603000000000, 0.0026393700000000 ] - [ 0.0000089700000000, -0.0004770500000000, 0.0002501500000000 ] - [ 0.0002622900000000, 0.0005030300000000, -0.0002870100000000 ] - [ -0.0004904500000000, -0.0007491700000000, -0.0016357300000000 ] - [ 0.0002511900000000, -0.0000412800000000, 0.0002889700000000 ] - [ 0.0002209900000000, -0.0055985400000000, 0.0023668400000000 ] - [ -0.0001064700000000, -0.0000890400000000, -0.0006197200000000 ] - [ 0.0001038300000000, -0.0004455700000000, -0.0003638000000000 ] - [ -0.0003789600000000, 0.0000613900000000, 0.0005074600000000 ] - [ 0.0000214300000000, 0.0001359400000000, 0.0003455600000000 ] - [ 0.0007712300000000, 0.0012227800000000, -0.0020155200000000 ] - [ -0.0018939400000000, 0.0008070700000000, 0.0020739500000000 ] - [ -0.0003570200000000, 0.0004758100000000, 0.0008346100000000 ] - [ 0.0016259200000000, 0.0005405800000000, 0.0021766200000000 ] - [ -0.0000935200000000, -0.0000738400000000, 0.0000655700000000 ] - [ -0.0006033900000000, 0.0003270000000000, -0.0005425600000000 ] - [ 0.0002373000000000, 0.0008276700000000, -0.0002378400000000 ] - [ -0.0002951600000000, -0.0001988400000000, 0.0001552700000000 ] - [ -0.0002861800000000, -0.0002406300000000, -0.0000866900000000 ] - [ 0.0014594600000000, -0.0007065400000000, 0.0017514900000000 ] - [ 0.0000757200000000, -0.0001946600000000, 0.0001815000000000 ] - [ -0.0016773100000000, -0.0016915700000000, 0.0005316100000000 ] - [ 0.0001700600000000, 0.0000815100000000, 0.0001802300000000 ] - [ -0.0007513800000000, 0.0004494700000000, 0.0004073200000000 ] - [ -0.0007798200000000, 0.0001736400000000, 0.0013553000000000 ] - [ -0.0000028900000000, -0.0002389700000000, -0.0002464000000000 ] - [ -0.0001134500000000, 0.0002888300000000, 0.0006145000000000 ] - [ 0.0003695000000000, 0.0004678200000000, 0.0014899800000000 ] - [ -0.0001129800000000, -0.0001380700000000, -0.0007277400000000 ] - [ 0.0007587500000000, 0.0021626000000000, 0.0006058000000000 ] - [ 0.0002066800000000, -0.0005799900000000, 0.0001166800000000 ] - [ 0.0000481300000000, 0.0003591000000000, 0.0005149600000000 ] - [ -0.0048146300000000, -0.0112113200000000, -0.0070919900000000 ] - [ -0.0001018100000000, 0.0004929800000000, -0.0000465200000000 ] - [ -0.0000885600000000, -0.0000573500000000, 0.0001782400000000 ] - [ 0.0001438600000000, 0.0006156200000000, 0.0002152000000000 ] - [ -0.0001611700000000, -0.0001822600000000, 0.0001236900000000 ] - [ -0.0009238200000000, 0.0010181300000000, -0.0006621100000000 ] - [ 0.0000288200000000, 0.0000904300000000, 0.0002956300000000 ] - [ -0.0001478200000000, 0.0008722500000000, 0.0006809100000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015998900000000, -0.0045656600000000, 0.0005901700000000 ] - [ -0.0006383000000000, -0.0012515300000000, -0.0000666200000000 ] - [ 0.0080559900000000, 0.0061207000000000, 0.0050665300000000 ] - [ -0.0016790200000000, 0.0008713000000000, -0.0006053400000000 ] - [ 0.0173992600000000, -0.0031202400000000, 0.0117967600000000 ] - [ -0.0092445400000000, 0.0082282700000000, 0.0000806000000000 ] - [ -0.0003345600000000, -0.0003492500000000, -0.0002315100000000 ] - [ -0.0001805000000000, -0.0005696000000000, -0.0000087300000000 ] - [ 0.1040827500000000, 0.0613284200000000, 0.0776408400000000 ] - [ -0.0083637000000000, -0.0002510500000000, -0.0003912800000000 ] - [ 0.0020040100000000, -0.0015518100000000, -0.0006959200000000 ] - [ -0.0011393400000000, 0.0001222100000000, -0.0004512700000000 ] - [ 0.0031668000000000, -0.0018543300000000, -0.0000189100000000 ] - [ -0.0028016700000000, -0.0021249900000000, 0.0005428600000000 ] - [ -0.0003186100000000, 0.0003733900000000, -0.0003550900000000 ] - [ -0.0023472700000000, 0.0009383200000000, -0.0004057600000000 ] - [ -0.0029818700000000, 0.0086706700000000, 0.0009010800000000 ] - [ 0.0019369800000000, 0.0014061000000000, -0.0000155000000000 ] - [ -0.0021578400000000, 0.0001699100000000, -0.0003596300000000 ] - [ 0.0007127900000000, -0.0001656500000000, 0.0004051800000000 ] - [ -0.0028542700000000, 0.0039595900000000, -0.0032368700000000 ] - [ 0.0032451900000000, 0.0011041800000000, 0.0003965900000000 ] - [ -0.0001299600000000, -0.0002383600000000, 0.0000127400000000 ] - [ 0.0006009200000000, -0.0001874400000000, 0.0002708400000000 ] - [ -0.0050115900000000, -0.0014420300000000, 0.0094946700000000 ] - [ 0.0023049200000000, -0.0010423900000000, 0.0011268500000000 ] - [ -0.0010473600000000, 0.0019109500000000, 0.0006180200000000 ] - [ 0.0004320200000000, -0.0000200400000000, 0.0002863100000000 ] - [ -0.0004007600000000, 0.0005721100000000, -0.0002957100000000 ] - [ 0.0003202100000000, 0.0005938700000000, -0.0000218300000000 ] - [ -0.0016773900000000, -0.0007873700000000, -0.0020255800000000 ] - [ 0.0053898500000000, -0.0002657800000000, 0.0006073100000000 ] - [ 0.0203767400000000, 0.0048502800000000, 0.0060099700000000 ] - [ 0.0119868900000000, 0.0078465100000000, 0.0094122400000000 ] - [ -0.0009758400000000, 0.0009141000000000, -0.0000349800000000 ] - [ 0.0004302800000000, -0.0000870800000000, 0.0002654100000000 ] - [ -0.0026958000000000, -0.0014824800000000, 0.0008384900000000 ] - [ 0.0014930600000000, 0.0005014500000000, 0.0004297000000000 ] - [ 0.0002358300000000, -0.0004260500000000, 0.0003744700000000 ] - [ 0.0001873400000000, -0.0008674800000000, -0.0006824600000000 ] - [ -0.1582229900000000, -0.0790743300000000, -0.1125913000000000 ] - [ 0.0036314800000000, -0.0008175400000000, -0.0019245800000000 ] - [ -0.0003326300000000, 0.0003428400000000, 0.0005425700000000 ] - [ 0.0002263200000000, 0.0003721800000000, 0.0000790700000000 ] - [ -0.0005604000000000, 0.0009976300000000, -0.0010242000000000 ] - [ 0.0006708800000000, 0.0003447600000000, -0.0007486700000000 ] - [ -0.0009059700000000, -0.0002461100000000, 0.0008221900000000 ] - [ 0.0006158900000000, -0.0001372100000000, 0.0006966500000000 ] - [ 0.0005988000000000, 0.0008807100000000, 0.0008420300000000 ] - [ -0.0001042000000000, 0.0003407600000000, 0.0005572300000000 ] - [ 0.0120418700000000, 0.0206389900000000, -0.0262798400000000 ] - [ 0.0007917300000000, -0.0005094200000000, -0.0006438500000000 ] - [ -0.0007679600000000, -0.0001717800000000, 0.0019957200000000 ] - [ 0.0007412100000000, -0.0013340900000000, 0.0013398200000000 ] - [ 0.0006920600000000, 0.0002573000000000, -0.0003231200000000 ] - [ -0.0015854500000000, 0.0001004000000000, -0.0001663000000000 ] - [ 0.0015807300000000, 0.0045979200000000, -0.0014883400000000 ] - [ -0.0005608300000000, 0.0013279700000000, 0.0001246800000000 ] - [ 0.0005650100000000, 0.0002291600000000, -0.0016566000000000 ] - [ 0.0006548400000000, 0.0000661200000000, 0.0005918000000000 ] - [ 0.0125275000000000, -0.0132350200000000, 0.0083207200000000 ] - [ 0.0025534800000000, -0.0041637500000000, -0.0001862600000000 ] - [ 0.0001283600000000, -0.0001733800000000, 0.0000778300000000 ] - [ -0.0006407800000000, 0.0002353100000000, 0.0002023400000000 ] - [ 0.0003198800000000, -0.0006219900000000, -0.0006704600000000 ] - [ -0.0002889500000000, -0.0002513100000000, -0.0001616800000000 ] - [ -0.0015431300000000, -0.0143942300000000, 0.0155340700000000 ] - [ -0.0011010300000000, 0.0006522200000000, 0.0003430500000000 ] - [ 0.0009290300000000, -0.0006494000000000, -0.0006362800000000 ] - [ -0.0006671500000000, -0.0002947500000000, -0.0007861900000000 ] - [ -0.0003307700000000, -0.0002394300000000, 0.0003221500000000 ] - [ 0.0000064000000000, -0.0000522500000000, 0.0004735200000000 ] - [ -0.0009347100000000, 0.0000778200000000, -0.0003034300000000 ] - [ 0.0003427100000000, -0.0000798200000000, -0.0001574300000000 ] - [ -0.0049358800000000, -0.0007583200000000, -0.0025506600000000 ] - [ 0.0001355900000000, -0.0003105100000000, 0.0006972600000000 ] - [ -0.0003312600000000, 0.0001789700000000, -0.0005960900000000 ] - [ 0.0007414300000000, 0.0010022000000000, -0.0006049600000000 ] - [ -0.0010844100000000, -0.0003561500000000, -0.0002074400000000 ] - [ 0.0030629700000000, -0.0004245200000000, -0.0003098800000000 ] - [ -0.0007639600000000, 0.0004708600000000, 0.0005452500000000 ] - [ 0.0006334500000000, -0.0008471900000000, 0.0001916900000000 ] - [ -0.0000916900000000, 0.0006424500000000, -0.0001840300000000 ] - [ -0.0006310300000000, -0.0006471600000000, -0.0012008800000000 ] - [ -0.0045438000000000, 0.0005158300000000, 0.0016206900000000 ] - [ -0.0002533600000000, 0.0016729500000000, 0.0014503500000000 ] - [ -0.0001600400000000, -0.0002466200000000, -0.0001693200000000 ] - [ 0.0001648300000000, 0.0002234200000000, -0.0000328700000000 ] - [ -0.0026464500000000, -0.0069769800000000, 0.0026450300000000 ] - [ 0.0008612400000000, -0.0023464200000000, -0.0000491500000000 ] - [ 0.0001617100000000, -0.0008066700000000, 0.0003939600000000 ] - [ -0.0002560200000000, -0.0006339000000000, -0.0003179600000000 ] - [ 0.0028295700000000, 0.0046218300000000, -0.0005849700000000 ] - [ -0.0003295100000000, 0.0018284300000000, -0.0008687300000000 ] - [ -0.0001048900000000, -0.0000171300000000, -0.0002830800000000 ] - [ 0.0006885500000000, 0.0003666100000000, 0.0000342400000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014249000000000, 0.0047623100000000, -0.0007387300000000 ] - [ 0.0004253000000000, 0.0010478100000000, 0.0002173300000000 ] - [ -0.0078553100000000, -0.0059142200000000, -0.0049207400000000 ] - [ 0.0018865900000000, -0.0010678200000000, 0.0004518600000000 ] - [ -0.0171380000000000, 0.0029186300000000, -0.0120607800000000 ] - [ 0.0093855600000000, -0.0079392700000000, -0.0002278000000000 ] - [ 0.0001464600000000, 0.0001449600000000, 0.0000756100000000 ] - [ -0.0000243200000000, 0.0007684100000000, 0.0001510400000000 ] - [ -0.1017055000000000, -0.0584268700000000, -0.0736473600000000 ] - [ 0.0085554500000000, -0.0000019400000000, -0.0000872400000000 ] - [ -0.0022638200000000, 0.0017994200000000, 0.0002035100000000 ] - [ 0.0008886100000000, -0.0003708200000000, 0.0009337200000000 ] - [ -0.0034401500000000, 0.0016691000000000, -0.0004472300000000 ] - [ 0.0025404400000000, 0.0023719700000000, -0.0000629100000000 ] - [ 0.0005788000000000, -0.0006304500000000, 0.0008093200000000 ] - [ 0.0025916200000000, -0.0006947400000000, -0.0000995100000000 ] - [ 0.0028937600000000, -0.0086228100000000, -0.0009349300000000 ] - [ -0.0019392600000000, -0.0013742900000000, 0.0000711800000000 ] - [ 0.0021622000000000, -0.0002104900000000, 0.0004204200000000 ] - [ -0.0007070100000000, 0.0002096500000000, -0.0004594300000000 ] - [ 0.0027967300000000, -0.0040181900000000, 0.0033410600000000 ] - [ -0.0032305100000000, -0.0011440200000000, -0.0004527600000000 ] - [ 0.0001220500000000, 0.0002981500000000, -0.0000598200000000 ] - [ -0.0006029800000000, 0.0001527700000000, -0.0002099500000000 ] - [ 0.0051869200000000, 0.0016369100000000, -0.0092155400000000 ] - [ -0.0020558800000000, 0.0008431500000000, -0.0012266800000000 ] - [ 0.0008009200000000, -0.0017115600000000, -0.0007227300000000 ] - [ -0.0006783600000000, -0.0001813400000000, -0.0001977400000000 ] - [ 0.0001498000000000, -0.0007897000000000, 0.0002123000000000 ] - [ -0.0005677700000000, -0.0003921700000000, 0.0001166100000000 ] - [ 0.0018874100000000, 0.0006144400000000, 0.0021850800000000 ] - [ -0.0051155700000000, 0.0004667400000000, -0.0006866800000000 ] - [ -0.0194644900000000, -0.0042521300000000, -0.0058026800000000 ] - [ -0.0116982100000000, -0.0083795900000000, -0.0095381500000000 ] - [ 0.0006440500000000, -0.0004612700000000, 0.0000113500000000 ] - [ -0.0007626300000000, -0.0003671500000000, -0.0002365200000000 ] - [ 0.0023777700000000, 0.0010256900000000, -0.0008691900000000 ] - [ -0.0018220900000000, -0.0000500700000000, -0.0004021700000000 ] - [ 0.0000709100000000, -0.0000307300000000, -0.0003347100000000 ] - [ 0.0001463600000000, 0.0013216100000000, 0.0006632700000000 ] - [ 0.1559986600000000, 0.0761660500000000, 0.1085520400000000 ] - [ -0.0037692600000000, 0.0011327900000000, 0.0023162000000000 ] - [ 0.0004867300000000, -0.0006667500000000, -0.0001207500000000 ] - [ -0.0000753300000000, -0.0000488000000000, -0.0004838300000000 ] - [ 0.0007029300000000, -0.0006828300000000, 0.0014196700000000 ] - [ -0.0005128800000000, -0.0006669500000000, 0.0003316300000000 ] - [ 0.0007617000000000, 0.0005678100000000, -0.0012057500000000 ] - [ -0.0007711100000000, -0.0001863000000000, -0.0002739400000000 ] - [ -0.0006180200000000, -0.0008443100000000, -0.0010840900000000 ] - [ 0.0000996200000000, -0.0003698100000000, -0.0003113000000000 ] - [ -0.0119725200000000, -0.0208049100000000, 0.0268043400000000 ] - [ -0.0007957100000000, 0.0004806100000000, 0.0003934200000000 ] - [ 0.0007850000000000, 0.0001350200000000, -0.0017454300000000 ] - [ -0.0007330800000000, 0.0013519000000000, -0.0015690600000000 ] - [ -0.0007055800000000, -0.0002896700000000, 0.0000796300000000 ] - [ 0.0015720100000000, -0.0000658400000000, 0.0004094500000000 ] - [ -0.0017748400000000, -0.0041359700000000, 0.0014246900000000 ] - [ 0.0003657500000000, -0.0017278300000000, -0.0000736300000000 ] - [ -0.0003653700000000, 0.0001778400000000, 0.0017147600000000 ] - [ -0.0004594100000000, -0.0004733400000000, -0.0006404800000000 ] - [ -0.0124735200000000, 0.0130041400000000, -0.0083970900000000 ] - [ -0.0023408400000000, 0.0045192100000000, 0.0001270300000000 ] - [ -0.0003309800000000, -0.0002292600000000, -0.0001292400000000 ] - [ 0.0004436500000000, 0.0001733800000000, -0.0001454700000000 ] - [ -0.0004983300000000, 0.0005546900000000, 0.0005468100000000 ] - [ 0.0001049800000000, 0.0003137000000000, 0.0002786300000000 ] - [ 0.0015059900000000, 0.0141837700000000, -0.0154446300000000 ] - [ 0.0012803800000000, -0.0005876300000000, -0.0004496000000000 ] - [ -0.0007492600000000, 0.0007146400000000, 0.0007537400000000 ] - [ 0.0008455700000000, 0.0002294400000000, 0.0006597200000000 ] - [ 0.0001518400000000, 0.0003053200000000, -0.0004420400000000 ] - [ -0.0001887200000000, -0.0000137200000000, -0.0003517300000000 ] - [ 0.0006930100000000, 0.0000753300000000, 0.0002706900000000 ] - [ -0.0005889000000000, -0.0000786300000000, 0.0001867900000000 ] - [ 0.0051620500000000, 0.0009269800000000, 0.0025568000000000 ] - [ 0.0001278000000000, 0.0001442200000000, -0.0007240600000000 ] - [ 0.0005678900000000, -0.0003338900000000, 0.0006260700000000 ] - [ -0.0004928500000000, -0.0008406200000000, 0.0005710500000000 ] - [ 0.0008439100000000, 0.0001991100000000, 0.0001788800000000 ] - [ -0.0032994100000000, 0.0005818900000000, 0.0003398100000000 ] - [ 0.0007736600000000, 0.0000485400000000, -0.0007200400000000 ] - [ -0.0006231100000000, 0.0003264900000000, -0.0000092900000000 ] - [ 0.0000781600000000, -0.0001235800000000, 0.0003639800000000 ] - [ 0.0006195100000000, 0.0001287500000000, 0.0010181200000000 ] - [ 0.0045436400000000, -0.0010405200000000, -0.0014410000000000 ] - [ 0.0002601700000000, -0.0011521600000000, -0.0016170600000000 ] - [ 0.0001707300000000, -0.0002714700000000, -0.0000120500000000 ] - [ -0.0001559300000000, 0.0002946300000000, 0.0002081200000000 ] - [ 0.0027274200000000, 0.0070273300000000, -0.0029681800000000 ] - [ -0.0007634300000000, 0.0022061100000000, 0.0003994100000000 ] - [ -0.0002603900000000, 0.0009399900000000, -0.0000461300000000 ] - [ 0.0001585400000000, 0.0005007300000000, -0.0000327500000000 ] - [ -0.0029501600000000, -0.0047498200000000, 0.0009277900000000 ] - [ 0.0002322700000000, -0.0016872900000000, 0.0005140100000000 ] - [ 0.0002056400000000, -0.0001215100000000, -0.0000686800000000 ] - [ -0.0005910800000000, -0.0002370200000000, 0.0003123000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0065973900000000, -0.0084343100000000, 0.0008345100000000 ] - [ 0.0000981200000000, -0.0034994400000000, -0.0003760500000000 ] - [ 0.0050619900000000, 0.0048723200000000, 0.0066027800000000 ] - [ -0.0003544700000000, 0.0017594300000000, 0.0001552000000000 ] - [ -0.0021917900000000, 0.0172215000000000, -0.0113383700000000 ] - [ -0.0005985300000000, 0.0053419600000000, 0.0009867000000000 ] - [ -0.0007944800000000, -0.0021129100000000, 0.0003613100000000 ] - [ 0.0005945900000000, -0.0013077500000000, -0.0009965000000000 ] - [ 0.0604382000000000, 0.0802707500000000, 0.0572765400000000 ] - [ -0.0038502100000000, 0.0006100100000000, -0.0006879100000000 ] - [ 0.0015571100000000, -0.0042574100000000, -0.0012402100000000 ] - [ -0.0004638000000000, -0.0003669000000000, 0.0007922200000000 ] - [ 0.0014381300000000, -0.0076528700000000, 0.0014168400000000 ] - [ -0.0005603200000000, -0.0039668100000000, 0.0003990200000000 ] - [ 0.0005512300000000, -0.0012111000000000, -0.0018458800000000 ] - [ -0.0009041100000000, 0.0023541900000000, -0.0007431500000000 ] - [ 0.0109133700000000, 0.0171183700000000, 0.0069192900000000 ] - [ 0.0009996100000000, 0.0012413400000000, 0.0002530400000000 ] - [ -0.0017950600000000, 0.0018765200000000, -0.0007798800000000 ] - [ 0.0000135700000000, -0.0002290200000000, -0.0002533000000000 ] - [ 0.0033052500000000, 0.0103825000000000, -0.0105411000000000 ] - [ 0.0025285600000000, 0.0021537400000000, 0.0005782300000000 ] - [ -0.0002614300000000, 0.0013693800000000, 0.0002888200000000 ] - [ 0.0002481400000000, -0.0009086500000000, 0.0003494400000000 ] - [ -0.0021856200000000, -0.0078387300000000, 0.0003907400000000 ] - [ 0.0013992800000000, -0.0011211400000000, 0.0007902400000000 ] - [ -0.0012100300000000, 0.0041890600000000, 0.0013653200000000 ] - [ -0.0001944300000000, 0.0004812500000000, -0.0002754500000000 ] - [ 0.0004615700000000, 0.0024586900000000, -0.0019545100000000 ] - [ -0.0002890600000000, 0.0012228700000000, -0.0002039100000000 ] - [ -0.0019731200000000, 0.0005770400000000, 0.0072332500000000 ] - [ 0.0015562900000000, -0.0012156700000000, 0.0006022800000000 ] - [ 0.0056938100000000, -0.0065548100000000, 0.0000920100000000 ] - [ 0.0088467700000000, 0.0024596500000000, 0.0061346700000000 ] - [ -0.0006359600000000, 0.0018016300000000, 0.0001682300000000 ] - [ 0.0001501500000000, -0.0000713700000000, -0.0000684600000000 ] - [ -0.0013239200000000, 0.0022497100000000, -0.0004154100000000 ] - [ 0.0004752600000000, 0.0028075600000000, -0.0002527900000000 ] - [ -0.0007497600000000, -0.0002317600000000, 0.0007636500000000 ] - [ 0.0006684700000000, -0.0019067700000000, -0.0005458000000000 ] - [ -0.0784874400000000, -0.1252010000000000, -0.0378559700000000 ] - [ 0.0009008900000000, -0.0013155600000000, -0.0000409400000000 ] - [ -0.0004279800000000, 0.0010289400000000, 0.0003915400000000 ] - [ 0.0002861800000000, 0.0005681500000000, -0.0003700000000000 ] - [ 0.0009185200000000, 0.0026743300000000, -0.0007193100000000 ] - [ -0.0004335300000000, 0.0014802400000000, -0.0002401000000000 ] - [ 0.0003314500000000, -0.0005330200000000, 0.0012389300000000 ] - [ -0.0000524400000000, -0.0008289600000000, 0.0003863700000000 ] - [ 0.0019029000000000, 0.0008254500000000, 0.0015136100000000 ] - [ 0.0001010900000000, 0.0009431000000000, 0.0002298200000000 ] - [ 0.0218949300000000, 0.0181275400000000, -0.0280253600000000 ] - [ 0.0013195700000000, -0.0014644800000000, -0.0004368200000000 ] - [ -0.0000546500000000, -0.0013640500000000, -0.0006331900000000 ] - [ -0.0000949400000000, -0.0009551800000000, -0.0003523600000000 ] - [ 0.0008204800000000, 0.0012247900000000, -0.0004257800000000 ] - [ -0.0026954500000000, 0.0019300300000000, 0.0009570300000000 ] - [ 0.0010529500000000, 0.0008726200000000, -0.0004058500000000 ] - [ 0.0004828200000000, 0.0018569400000000, 0.0007247900000000 ] - [ 0.0008046700000000, 0.0004771500000000, -0.0020010900000000 ] - [ 0.0002696300000000, -0.0006510000000000, -0.0000863100000000 ] - [ -0.0089780200000000, 0.0020194200000000, -0.0049797200000000 ] - [ -0.0042304700000000, 0.0026988400000000, -0.0004050900000000 ] - [ -0.0000095100000000, 0.0003342400000000, -0.0000119800000000 ] - [ -0.0004959200000000, -0.0000489800000000, 0.0002354100000000 ] - [ 0.0003910400000000, -0.0007946500000000, -0.0007460400000000 ] - [ -0.0002529500000000, -0.0004011000000000, -0.0000644600000000 ] - [ -0.0137713300000000, -0.0062956700000000, 0.0150271600000000 ] - [ -0.0003196100000000, 0.0010095200000000, -0.0004676100000000 ] - [ -0.0003554000000000, 0.0008168700000000, 0.0004265400000000 ] - [ 0.0001106700000000, 0.0003475200000000, -0.0000322100000000 ] - [ -0.0009295700000000, -0.0012400500000000, 0.0007296900000000 ] - [ 0.0006358200000000, -0.0012408000000000, 0.0008936900000000 ] - [ -0.0009584200000000, 0.0004613700000000, -0.0000034300000000 ] - [ -0.0001906500000000, -0.0005354200000000, 0.0000243600000000 ] - [ -0.0051660500000000, -0.0004672300000000, -0.0043370900000000 ] - [ -0.0016971200000000, 0.0013446600000000, 0.0006267600000000 ] - [ 0.0001496300000000, 0.0000979400000000, 0.0001962800000000 ] - [ 0.0004968800000000, 0.0004096100000000, 0.0002303100000000 ] - [ -0.0007382700000000, -0.0004926400000000, -0.0003101400000000 ] - [ 0.0038435000000000, -0.0020157000000000, -0.0012863900000000 ] - [ -0.0000713000000000, -0.0001067600000000, 0.0001894400000000 ] - [ 0.0003340200000000, -0.0018168400000000, 0.0001904800000000 ] - [ -0.0001692100000000, 0.0007369400000000, -0.0000215900000000 ] - [ 0.0000403000000000, -0.0000839000000000, -0.0002949900000000 ] - [ 0.0014745900000000, 0.0009180200000000, -0.0007720800000000 ] - [ 0.0022699900000000, -0.0006822400000000, -0.0017539600000000 ] - [ -0.0000679700000000, -0.0004231000000000, -0.0001156900000000 ] - [ 0.0001362500000000, 0.0001979200000000, 0.0003130400000000 ] - [ -0.0006510400000000, -0.0000550200000000, 0.0000164800000000 ] - [ -0.0006063600000000, -0.0014995700000000, -0.0007579600000000 ] - [ 0.0002452100000000, -0.0011849200000000, 0.0003898900000000 ] - [ -0.0001764300000000, -0.0000408300000000, -0.0000887500000000 ] - [ 0.0001296600000000, -0.0016904500000000, 0.0007071100000000 ] - [ 0.0000265000000000, -0.0023499800000000, 0.0003148700000000 ] - [ 0.0001339700000000, -0.0004975700000000, -0.0002689600000000 ] - [ 0.0005119300000000, 0.0009424400000000, 0.0001220200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0063485300000000, 0.0086010000000000, -0.0009687500000000 ] - [ -0.0002977400000000, 0.0032979800000000, 0.0005290300000000 ] - [ -0.0048839200000000, -0.0046994000000000, -0.0064679600000000 ] - [ 0.0005586700000000, -0.0019599300000000, -0.0003062200000000 ] - [ 0.0023778900000000, -0.0176872900000000, 0.0115687200000000 ] - [ 0.0008040800000000, -0.0051666300000000, -0.0011353300000000 ] - [ 0.0005946300000000, 0.0019047000000000, -0.0005123300000000 ] - [ -0.0007891200000000, 0.0015140600000000, 0.0011342100000000 ] - [ -0.0583434400000000, -0.0796839600000000, -0.0548595500000000 ] - [ 0.0040739100000000, -0.0008772600000000, 0.0002013500000000 ] - [ -0.0018161300000000, 0.0045045300000000, 0.0007447900000000 ] - [ 0.0002091400000000, 0.0001248400000000, -0.0003143100000000 ] - [ -0.0016813200000000, 0.0074082500000000, -0.0018783000000000 ] - [ 0.0003037400000000, 0.0042193200000000, 0.0000800200000000 ] - [ -0.0002834600000000, 0.0009485100000000, 0.0022888200000000 ] - [ 0.0011655200000000, -0.0020964800000000, 0.0002730800000000 ] - [ -0.0107113500000000, -0.0167362900000000, -0.0067656400000000 ] - [ -0.0010039800000000, -0.0011983000000000, -0.0001979200000000 ] - [ 0.0018045400000000, -0.0019100400000000, 0.0008427700000000 ] - [ -0.0000090400000000, 0.0002678500000000, 0.0001992700000000 ] - [ -0.0032566400000000, -0.0102987400000000, 0.0104458000000000 ] - [ -0.0025313500000000, -0.0021982400000000, -0.0006372200000000 ] - [ 0.0002552000000000, -0.0013188200000000, -0.0003394800000000 ] - [ -0.0002521000000000, 0.0008567800000000, -0.0002922800000000 ] - [ 0.0024193700000000, 0.0080154400000000, -0.0002160900000000 ] - [ -0.0011516000000000, 0.0009221000000000, -0.0008817200000000 ] - [ 0.0009576100000000, -0.0039685200000000, -0.0014528700000000 ] - [ -0.0000546500000000, -0.0006863200000000, 0.0003659400000000 ] - [ -0.0007108800000000, -0.0026541100000000, 0.0018536200000000 ] - [ 0.0000381800000000, -0.0010188000000000, 0.0002934700000000 ] - [ 0.0022115400000000, -0.0007342900000000, -0.0071016800000000 ] - [ -0.0013142600000000, 0.0014226900000000, -0.0007039900000000 ] - [ -0.0053238800000000, 0.0069515900000000, -0.0000810400000000 ] - [ -0.0085521500000000, -0.0029069800000000, -0.0062018700000000 ] - [ 0.0003027200000000, -0.0013493900000000, -0.0001919000000000 ] - [ -0.0004784500000000, -0.0003851100000000, 0.0000984900000000 ] - [ 0.0009851200000000, -0.0027142000000000, 0.0003863100000000 ] - [ -0.0007971800000000, -0.0023541100000000, 0.0002824900000000 ] - [ 0.0010783500000000, -0.0002187800000000, -0.0007321500000000 ] - [ -0.0003421900000000, 0.0023632900000000, 0.0005178800000000 ] - [ 0.0767397200000000, 0.1247747000000000, 0.0348829200000000 ] - [ -0.0010483900000000, 0.0016429400000000, 0.0004451600000000 ] - [ 0.0005832200000000, -0.0013512800000000, 0.0000260900000000 ] - [ -0.0001351600000000, -0.0002458100000000, -0.0000357200000000 ] - [ -0.0007637100000000, -0.0023442500000000, 0.0011124500000000 ] - [ 0.0005826400000000, -0.0018006600000000, -0.0001718100000000 ] - [ -0.0004833900000000, 0.0008645300000000, -0.0016423100000000 ] - [ -0.0001009200000000, 0.0005065600000000, 0.0000220100000000 ] - [ -0.0018977900000000, -0.0007959400000000, -0.0017461300000000 ] - [ -0.0001121600000000, -0.0009720200000000, 0.0000145900000000 ] - [ -0.0221692900000000, -0.0182897300000000, 0.0287240600000000 ] - [ -0.0013080400000000, 0.0014327000000000, 0.0001930800000000 ] - [ 0.0000683300000000, 0.0013306600000000, 0.0008866900000000 ] - [ 0.0001072400000000, 0.0009915500000000, 0.0001090100000000 ] - [ -0.0008301600000000, -0.0012513000000000, 0.0001761800000000 ] - [ 0.0026614400000000, -0.0018942500000000, -0.0007082200000000 ] - [ -0.0012422000000000, -0.0004788600000000, 0.0003546000000000 ] - [ -0.0006889600000000, -0.0022605300000000, -0.0006830400000000 ] - [ -0.0006109700000000, -0.0000685900000000, 0.0020640900000000 ] - [ -0.0000725200000000, 0.0002417100000000, 0.0000354300000000 ] - [ 0.0091231100000000, -0.0024800300000000, 0.0050013400000000 ] - [ 0.0044765500000000, -0.0023098700000000, 0.0003540000000000 ] - [ -0.0001895700000000, -0.0007371100000000, -0.0000377300000000 ] - [ 0.0002972500000000, 0.0004532400000000, -0.0001814000000000 ] - [ -0.0005719000000000, 0.0007284300000000, 0.0006228200000000 ] - [ 0.0000716900000000, 0.0004654300000000, 0.0001823800000000 ] - [ 0.0138378700000000, 0.0061209500000000, -0.0149186300000000 ] - [ 0.0005034800000000, -0.0009458000000000, 0.0003476700000000 ] - [ 0.0005379200000000, -0.0007535500000000, -0.0003097400000000 ] - [ 0.0000707800000000, -0.0004137100000000, -0.0000880500000000 ] - [ 0.0007446500000000, 0.0013006800000000, -0.0008450600000000 ] - [ -0.0008138800000000, 0.0011748800000000, -0.0007687300000000 ] - [ 0.0007118300000000, -0.0002997000000000, -0.0000250700000000 ] - [ -0.0000530500000000, 0.0003765500000000, 0.0000053600000000 ] - [ 0.0053982500000000, 0.0006244900000000, 0.0043883000000000 ] - [ 0.0019380500000000, -0.0014952300000000, -0.0006592000000000 ] - [ 0.0000871800000000, -0.0002535000000000, -0.0001689400000000 ] - [ -0.0002587100000000, -0.0002556400000000, -0.0002607800000000 ] - [ 0.0004961000000000, 0.0003353600000000, 0.0002808200000000 ] - [ -0.0040484000000000, 0.0021592600000000, 0.0013077500000000 ] - [ 0.0000824600000000, 0.0006249000000000, -0.0003688200000000 ] - [ -0.0003202800000000, 0.0013014700000000, -0.0000063500000000 ] - [ 0.0001579000000000, -0.0002207900000000, 0.0002018700000000 ] - [ -0.0000488800000000, -0.0004307300000000, 0.0001179100000000 ] - [ -0.0015018500000000, -0.0014313000000000, 0.0009579800000000 ] - [ -0.0022891300000000, 0.0011946000000000, 0.0015866100000000 ] - [ 0.0000791800000000, -0.0000957700000000, -0.0000652400000000 ] - [ -0.0001251200000000, 0.0003217800000000, -0.0001340700000000 ] - [ 0.0007503000000000, 0.0002099800000000, -0.0003752600000000 ] - [ 0.0007128500000000, 0.0013508400000000, 0.0011120800000000 ] - [ -0.0003427500000000, 0.0013173800000000, -0.0000437500000000 ] - [ 0.0000785700000000, -0.0000880500000000, -0.0002606600000000 ] - [ -0.0002055600000000, 0.0015800100000000, -0.0003572600000000 ] - [ -0.0001219600000000, 0.0024824300000000, -0.0006636300000000 ] - [ -0.0000342200000000, 0.0003611000000000, -0.0000812600000000 ] - [ -0.0004135600000000, -0.0008060600000000, 0.0002261400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0028348600000000, -0.0040841900000000, 0.0032953800000000 ] - [ -0.0013252300000000, -0.0003033000000000, 0.0008863800000000 ] - [ 0.0066696400000000, 0.0066936700000000, -0.0114887800000000 ] - [ -0.0003524300000000, 0.0015099600000000, -0.0037260900000000 ] - [ 0.0119274400000000, -0.0132543100000000, 0.0483386200000000 ] - [ -0.0020520000000000, 0.0028356400000000, 0.0035386900000000 ] - [ 0.0015329500000000, -0.0003970500000000, -0.0025479400000000 ] - [ 0.0006251000000000, -0.0004621000000000, -0.0009536400000000 ] - [ 0.0768749100000000, 0.0570611800000000, 0.1246469100000000 ] - [ -0.0075503700000000, -0.0008453100000000, -0.0003602600000000 ] - [ -0.0006961800000000, 0.0028491600000000, -0.0020573200000000 ] - [ -0.0003840300000000, 0.0003518100000000, -0.0017258900000000 ] - [ -0.0003410000000000, 0.0098178900000000, 0.0025430000000000 ] - [ -0.0003176000000000, 0.0016962600000000, 0.0019055000000000 ] - [ 0.0000774600000000, -0.0013906700000000, -0.0107911900000000 ] - [ 0.0026396700000000, -0.0009218400000000, -0.0009960200000000 ] - [ 0.0037496000000000, 0.0097205700000000, -0.0048261800000000 ] - [ 0.0016706700000000, 0.0018364900000000, -0.0003538100000000 ] - [ 0.0008273600000000, -0.0029467000000000, 0.0015616700000000 ] - [ 0.0006243500000000, -0.0003895400000000, 0.0011457000000000 ] - [ -0.0050126100000000, -0.0182483400000000, 0.0086443700000000 ] - [ -0.0018451000000000, -0.0013025900000000, -0.0016812100000000 ] - [ -0.0002777400000000, 0.0018435600000000, 0.0023877400000000 ] - [ -0.0001772300000000, 0.0006276600000000, 0.0004116800000000 ] - [ 0.0099631600000000, 0.0036557500000000, 0.0274205500000000 ] - [ 0.0017952500000000, -0.0007422000000000, 0.0018428500000000 ] - [ -0.0000859900000000, 0.0006518400000000, -0.0001974900000000 ] - [ 0.0004252100000000, 0.0000509000000000, 0.0006875600000000 ] - [ -0.0010422900000000, -0.0029759900000000, 0.0023654800000000 ] - [ -0.0002593000000000, 0.0001502500000000, -0.0002240300000000 ] - [ -0.0060719800000000, 0.0084862100000000, 0.0195604000000000 ] - [ 0.0003432000000000, 0.0004197200000000, -0.0005913200000000 ] - [ 0.0076507000000000, 0.0015013700000000, -0.0071700300000000 ] - [ 0.0138530700000000, 0.0080175100000000, 0.0066444800000000 ] - [ -0.0006658100000000, -0.0006380800000000, 0.0006227400000000 ] - [ 0.0000784000000000, 0.0001968700000000, 0.0009193900000000 ] - [ 0.0004232500000000, -0.0030762100000000, -0.0002805100000000 ] - [ -0.0004645100000000, 0.0002921300000000, -0.0007643400000000 ] - [ -0.0019700800000000, -0.0002509500000000, 0.0031644500000000 ] - [ -0.0024592400000000, 0.0015382300000000, 0.0017838500000000 ] - [ -0.1114822000000000, -0.0382956200000000, -0.2512383000000000 ] - [ 0.0020337900000000, -0.0000791700000000, -0.0021709600000000 ] - [ 0.0004093400000000, -0.0003488200000000, 0.0022871100000000 ] - [ -0.0002050300000000, 0.0003289500000000, 0.0011671300000000 ] - [ -0.0011413100000000, -0.0007506000000000, -0.0032291900000000 ] - [ 0.0006156500000000, -0.0001991100000000, -0.0019432200000000 ] - [ 0.0009266100000000, -0.0012767900000000, 0.0087634100000000 ] - [ -0.0005590200000000, -0.0003449100000000, 0.0019763800000000 ] - [ 0.0006945600000000, 0.0009107400000000, 0.0004022100000000 ] - [ 0.0004617300000000, 0.0001766600000000, 0.0009542700000000 ] - [ -0.0194753900000000, -0.0191694600000000, 0.0106647800000000 ] - [ -0.0014784900000000, 0.0000133700000000, 0.0004433400000000 ] - [ 0.0010715900000000, -0.0003571800000000, 0.0034594600000000 ] - [ 0.0012710000000000, -0.0010795200000000, 0.0000383000000000 ] - [ 0.0000226000000000, 0.0002585000000000, 0.0000108700000000 ] - [ -0.0013764500000000, 0.0006669600000000, -0.0004933300000000 ] - [ 0.0008769000000000, 0.0023146100000000, -0.0015316000000000 ] - [ -0.0000166400000000, 0.0011498900000000, -0.0010258700000000 ] - [ -0.0004755800000000, 0.0000845400000000, 0.0018240100000000 ] - [ 0.0013477600000000, 0.0006838800000000, 0.0025791600000000 ] - [ 0.0098636900000000, -0.0084359600000000, 0.0018876900000000 ] - [ -0.0004093800000000, 0.0001705400000000, -0.0018482600000000 ] - [ -0.0003049500000000, 0.0003959300000000, 0.0007005600000000 ] - [ -0.0005247700000000, 0.0011750500000000, 0.0010077100000000 ] - [ 0.0002026700000000, -0.0006576000000000, -0.0006783300000000 ] - [ -0.0005073500000000, -0.0002959800000000, -0.0006939800000000 ] - [ 0.0070321000000000, 0.0057135600000000, 0.0127281400000000 ] - [ 0.0002137600000000, 0.0001007800000000, 0.0006995400000000 ] - [ 0.0009720700000000, -0.0009076500000000, -0.0017110900000000 ] - [ -0.0006499900000000, -0.0000416000000000, -0.0009682800000000 ] - [ 0.0000162900000000, -0.0000215400000000, 0.0001133800000000 ] - [ 0.0002987200000000, -0.0002627300000000, 0.0010640600000000 ] - [ -0.0005001800000000, 0.0000523300000000, -0.0000146100000000 ] - [ -0.0004794200000000, -0.0001714400000000, -0.0001857100000000 ] - [ 0.0042514700000000, -0.0004207300000000, 0.0039691500000000 ] - [ 0.0027254400000000, -0.0005267500000000, -0.0007307600000000 ] - [ -0.0010504300000000, 0.0004502600000000, -0.0005664900000000 ] - [ -0.0006947000000000, 0.0015189700000000, -0.0002529000000000 ] - [ -0.0005889700000000, -0.0003110100000000, -0.0001796000000000 ] - [ 0.0019445100000000, -0.0010896400000000, -0.0001326000000000 ] - [ -0.0001894100000000, 0.0004456300000000, 0.0004992400000000 ] - [ 0.0000235200000000, -0.0001905200000000, 0.0012199800000000 ] - [ 0.0001664600000000, -0.0000397100000000, -0.0006222400000000 ] - [ -0.0022048600000000, -0.0020243200000000, -0.0036038200000000 ] - [ -0.0013489600000000, -0.0005685100000000, 0.0025756300000000 ] - [ 0.0017700800000000, -0.0011752700000000, 0.0008685900000000 ] - [ -0.0000014100000000, -0.0002095600000000, -0.0004619800000000 ] - [ -0.0001472400000000, 0.0001109000000000, -0.0009139400000000 ] - [ -0.0011549800000000, -0.0032570800000000, 0.0013660900000000 ] - [ 0.0001880600000000, -0.0030403400000000, 0.0009751500000000 ] - [ 0.0000148400000000, 0.0003131900000000, -0.0002404900000000 ] - [ -0.0002225700000000, -0.0012572900000000, -0.0006297200000000 ] - [ 0.0013142900000000, 0.0027294500000000, -0.0002133300000000 ] - [ 0.0000012400000000, -0.0004270000000000, -0.0000117100000000 ] - [ 0.0003489800000000, -0.0010053300000000, -0.0006878100000000 ] - [ 0.0005441900000000, -0.0011012000000000, -0.0008465600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0026576500000000, 0.0043330000000000, -0.0034672800000000 ] - [ 0.0011270500000000, 0.0001043600000000, -0.0007506600000000 ] - [ -0.0063997300000000, -0.0064344200000000, 0.0117026200000000 ] - [ 0.0005372100000000, -0.0017230800000000, 0.0035831600000000 ] - [ -0.0134171300000000, 0.0140927300000000, -0.0525324900000000 ] - [ 0.0022961200000000, -0.0026821700000000, -0.0036903000000000 ] - [ -0.0017480500000000, 0.0002041100000000, 0.0024082500000000 ] - [ -0.0008242400000000, 0.0006647100000000, 0.0011177300000000 ] - [ -0.0730139400000000, -0.0538739200000000, -0.1218058400000000 ] - [ 0.0078330700000000, 0.0005863400000000, -0.0001470300000000 ] - [ 0.0004433000000000, -0.0025978400000000, 0.0016131400000000 ] - [ 0.0001244000000000, -0.0006094200000000, 0.0022056400000000 ] - [ 0.0000950200000000, -0.0100941200000000, -0.0030598500000000 ] - [ 0.0000693500000000, -0.0014523100000000, -0.0014269300000000 ] - [ 0.0001780300000000, 0.0011440900000000, 0.0112819500000000 ] - [ -0.0023822900000000, 0.0011812900000000, 0.0005656700000000 ] - [ -0.0037752800000000, -0.0097696800000000, 0.0047246800000000 ] - [ -0.0016905700000000, -0.0018143800000000, 0.0004166200000000 ] - [ -0.0008292900000000, 0.0028999700000000, -0.0015234400000000 ] - [ -0.0006207200000000, 0.0004356300000000, -0.0012038400000000 ] - [ 0.0050827500000000, 0.0184664400000000, -0.0086625400000000 ] - [ 0.0018533500000000, 0.0012732100000000, 0.0016278800000000 ] - [ 0.0002776900000000, -0.0018434000000000, -0.0024639700000000 ] - [ 0.0001684800000000, -0.0006655500000000, -0.0003646600000000 ] - [ -0.0094769400000000, -0.0033903600000000, -0.0266754300000000 ] - [ -0.0015585800000000, 0.0005444300000000, -0.0019422000000000 ] - [ -0.0001599000000000, -0.0004649500000000, 0.0000923800000000 ] - [ -0.0006757100000000, -0.0002565500000000, -0.0005939100000000 ] - [ 0.0007944800000000, 0.0027918800000000, -0.0024695800000000 ] - [ 0.0000077600000000, 0.0000545600000000, 0.0003090200000000 ] - [ 0.0064282900000000, -0.0088149900000000, -0.0197255700000000 ] - [ -0.0001130200000000, -0.0002192200000000, 0.0004727600000000 ] - [ -0.0073811900000000, -0.0010740400000000, 0.0071332200000000 ] - [ -0.0136634000000000, -0.0085731700000000, -0.0067359800000000 ] - [ 0.0003326300000000, 0.0010913500000000, -0.0006585400000000 ] - [ -0.0004079100000000, -0.0006460000000000, -0.0008915300000000 ] - [ -0.0007639800000000, 0.0026306200000000, 0.0002609200000000 ] - [ 0.0001315200000000, 0.0001682000000000, 0.0007918000000000 ] - [ 0.0023359000000000, -0.0002073400000000, -0.0031588800000000 ] - [ 0.0027786900000000, -0.0010886300000000, -0.0018307000000000 ] - [ 0.1096901500000000, 0.0344411000000000, 0.2525165900000000 ] - [ -0.0022070300000000, 0.0004086400000000, 0.0026053900000000 ] - [ -0.0002549700000000, 0.0000188400000000, -0.0018949200000000 ] - [ 0.0003596000000000, -0.0000037200000000, -0.0015823200000000 ] - [ 0.0013030200000000, 0.0010824600000000, 0.0036636300000000 ] - [ -0.0004643500000000, -0.0001267300000000, 0.0015410500000000 ] - [ -0.0011022600000000, 0.0016056300000000, -0.0092118400000000 ] - [ 0.0004120300000000, 0.0000205200000000, -0.0015874100000000 ] - [ -0.0007142300000000, -0.0008825000000000, -0.0006628600000000 ] - [ -0.0004781000000000, -0.0002115800000000, -0.0007111200000000 ] - [ 0.0193383700000000, 0.0190524300000000, -0.0105032700000000 ] - [ 0.0014970800000000, -0.0000420000000000, -0.0006775000000000 ] - [ -0.0010766600000000, 0.0003369400000000, -0.0032282000000000 ] - [ -0.0012561700000000, 0.0011138700000000, -0.0002988900000000 ] - [ -0.0000316000000000, -0.0002917400000000, -0.0002485900000000 ] - [ 0.0013786400000000, -0.0006446600000000, 0.0007316300000000 ] - [ -0.0010825300000000, -0.0019345300000000, 0.0014934000000000 ] - [ -0.0001777600000000, -0.0015617900000000, 0.0010870300000000 ] - [ 0.0006758000000000, 0.0003165300000000, -0.0017914400000000 ] - [ -0.0011348600000000, -0.0010758600000000, -0.0026162600000000 ] - [ -0.0097063600000000, 0.0080648700000000, -0.0017872300000000 ] - [ 0.0005799600000000, 0.0002667500000000, 0.0018027100000000 ] - [ 0.0001105800000000, -0.0008094600000000, -0.0007579600000000 ] - [ 0.0003226200000000, -0.0007681000000000, -0.0009614300000000 ] - [ -0.0003893900000000, 0.0005970900000000, 0.0005653300000000 ] - [ 0.0003286500000000, 0.0003625400000000, 0.0008178600000000 ] - [ -0.0071193800000000, -0.0061327700000000, -0.0122449600000000 ] - [ -0.0000351100000000, -0.0000346700000000, -0.0008303600000000 ] - [ -0.0007877900000000, 0.0009704500000000, 0.0018328700000000 ] - [ 0.0008297700000000, -0.0000200500000000, 0.0008548100000000 ] - [ -0.0001961000000000, 0.0000879600000000, -0.0002387300000000 ] - [ -0.0004812200000000, 0.0002011100000000, -0.0009488900000000 ] - [ 0.0002608900000000, 0.0001022500000000, -0.0000135000000000 ] - [ 0.0002447900000000, 0.0000182500000000, 0.0002135300000000 ] - [ -0.0040422300000000, 0.0005464600000000, -0.0039414900000000 ] - [ -0.0024932400000000, 0.0003682000000000, 0.0006992500000000 ] - [ 0.0013034000000000, -0.0006107800000000, 0.0005954800000000 ] - [ 0.0009332200000000, -0.0013552000000000, 0.0002284100000000 ] - [ 0.0003476200000000, 0.0001544400000000, 0.0001492700000000 ] - [ -0.0022100000000000, 0.0012567300000000, 0.0001691600000000 ] - [ 0.0002019800000000, 0.0000714400000000, -0.0006859900000000 ] - [ -0.0000141700000000, -0.0003319500000000, -0.0010469500000000 ] - [ -0.0001770700000000, 0.0005625100000000, 0.0008045700000000 ] - [ 0.0021744500000000, 0.0014888600000000, 0.0034051400000000 ] - [ 0.0013216900000000, 0.0000553900000000, -0.0024034100000000 ] - [ -0.0017815800000000, 0.0016917100000000, -0.0010781600000000 ] - [ 0.0000113700000000, -0.0003086100000000, 0.0002865100000000 ] - [ 0.0001594100000000, 0.0004061400000000, 0.0010949900000000 ] - [ 0.0012678900000000, 0.0034282300000000, -0.0017381200000000 ] - [ -0.0000920700000000, 0.0029276900000000, -0.0006356400000000 ] - [ -0.0001130900000000, -0.0001811000000000, 0.0005926500000000 ] - [ 0.0001214200000000, 0.0011163800000000, 0.0002815800000000 ] - [ -0.0014125200000000, -0.0028521900000000, 0.0005609400000000 ] - [ -0.0000986300000000, 0.0005451500000000, -0.0003326800000000 ] - [ -0.0002560100000000, 0.0008862100000000, 0.0003429200000000 ] - [ -0.0004388000000000, 0.0012348600000000, 0.0011971500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0262251000000000, -0.0108405500000000, 0.0120063500000000 ] - [ -0.0016295200000000, -0.0005059200000000, 0.0004378100000000 ] - [ -0.0036700500000000, 0.0031037800000000, 0.0008419600000000 ] - [ 0.0017058900000000, 0.0005410200000000, -0.0017574100000000 ] - [ -0.0010842200000000, -0.0001631900000000, -0.0008622100000000 ] - [ 0.0023431000000000, 0.0007932200000000, 0.0007870200000000 ] - [ 0.0039351000000000, -0.0005662600000000, 0.0054146200000000 ] - [ -0.0083748300000000, -0.0068478200000000, -0.0008388700000000 ] - [ 0.0043431100000000, -0.0085217100000000, 0.0001362000000000 ] - [ -0.0007468700000000, 0.0001705900000000, -0.0001429000000000 ] - [ -0.0092862500000000, 0.0078178500000000, -0.0005751800000000 ] - [ 0.0007501400000000, -0.0013210800000000, -0.0020934200000000 ] - [ -0.0009414400000000, -0.0002255100000000, -0.0010197900000000 ] - [ 0.0000830000000000, -0.0030385900000000, 0.0053819900000000 ] - [ 0.0009391900000000, 0.0018783100000000, 0.0003590600000000 ] - [ -0.0004101400000000, 0.0180776900000000, 0.0015138400000000 ] - [ 0.0118850700000000, 0.0116941100000000, 0.0125409500000000 ] - [ 0.0001297000000000, -0.0000161400000000, -0.0001286100000000 ] - [ 0.0009200300000000, -0.0037501200000000, -0.0000236700000000 ] - [ -0.0002287800000000, 0.0001488300000000, 0.0012773100000000 ] - [ -0.0000225200000000, 0.0004346900000000, 0.0007223200000000 ] - [ -0.0001469900000000, 0.0006323900000000, -0.0006455700000000 ] - [ 0.0003958900000000, -0.0022463500000000, -0.0014864900000000 ] - [ 0.0315081900000000, -0.0202974500000000, 0.0088833300000000 ] - [ 0.0008320900000000, 0.0013691300000000, -0.0006191800000000 ] - [ 0.0003121700000000, -0.0004551300000000, 0.0002802900000000 ] - [ 0.0089890300000000, -0.0090897700000000, 0.0030910000000000 ] - [ 0.0001559000000000, 0.0003493900000000, 0.0001282600000000 ] - [ 0.0001463100000000, 0.0004376000000000, -0.0008109600000000 ] - [ 0.0048558400000000, 0.0053965800000000, -0.0015979800000000 ] - [ 0.0001074300000000, -0.0005348900000000, -0.0000425800000000 ] - [ -0.0006615400000000, -0.0027269300000000, -0.0020541200000000 ] - [ -0.0027347000000000, 0.0004017700000000, 0.0000357900000000 ] - [ 0.0008785800000000, -0.0003295400000000, 0.0001805400000000 ] - [ 0.0044479900000000, 0.0005822500000000, -0.0005460200000000 ] - [ -0.0018145400000000, 0.0007591100000000, 0.0009313700000000 ] - [ 0.0007955100000000, -0.0002848200000000, -0.0000134500000000 ] - [ -0.0033130100000000, 0.0025838500000000, -0.0023186300000000 ] - [ -0.0007438900000000, -0.0009270700000000, 0.0002226900000000 ] - [ 0.0054159800000000, -0.0043631000000000, 0.0005590000000000 ] - [ 0.0005266100000000, 0.0017346000000000, 0.0004962000000000 ] - [ -0.0001768800000000, 0.0000535200000000, -0.0002684100000000 ] - [ 0.0121791800000000, -0.0222411800000000, -0.0192059100000000 ] - [ 0.0008732000000000, 0.0014765700000000, 0.0012830100000000 ] - [ -0.0007011600000000, 0.0001027000000000, 0.0012792100000000 ] - [ 0.0008105200000000, -0.0000578400000000, -0.0014691500000000 ] - [ 0.0006213800000000, -0.0006656400000000, -0.0001774400000000 ] - [ -0.0016538500000000, -0.0028415700000000, 0.0015826300000000 ] - [ -0.4713215400000000, 0.1634154900000000, -0.0104213400000000 ] - [ 0.0008938500000000, 0.0004755500000000, 0.0004298500000000 ] - [ 0.0012782600000000, -0.0003388700000000, -0.0002149400000000 ] - [ -0.0006115000000000, -0.0001254100000000, -0.0002437200000000 ] - [ 0.0006782800000000, -0.0002952700000000, 0.0002933900000000 ] - [ -0.0015969700000000, -0.0008667500000000, -0.0004003500000000 ] - [ -0.0006555100000000, -0.0001218900000000, -0.0001137700000000 ] - [ 0.0033170600000000, 0.0002852200000000, -0.0011411200000000 ] - [ 0.0008809900000000, -0.0007139700000000, -0.0086140500000000 ] - [ 0.0007150900000000, -0.0004794100000000, 0.0005719100000000 ] - [ 0.0008934100000000, -0.0010677100000000, -0.0001323600000000 ] - [ -0.0012184600000000, 0.0000385600000000, -0.0002000000000000 ] - [ 0.0008581500000000, -0.0000841000000000, -0.0000714300000000 ] - [ -0.0006979200000000, 0.0006988700000000, -0.0001476100000000 ] - [ -0.0015639300000000, -0.0005251100000000, -0.0001675100000000 ] - [ 0.0029776600000000, 0.0017382200000000, 0.0005825500000000 ] - [ 0.0710764700000000, -0.0596445500000000, -0.0653303600000000 ] - [ -0.0008815400000000, -0.0006760000000000, -0.0004111900000000 ] - [ -0.0004731100000000, -0.0003023800000000, 0.0005320100000000 ] - [ 0.0002492800000000, 0.0000739000000000, 0.0000446200000000 ] - [ -0.0002934800000000, 0.0003274300000000, 0.0001127700000000 ] - [ 0.0010371000000000, 0.0009680400000000, 0.0008309400000000 ] - [ 0.0004012300000000, 0.0003303400000000, -0.0002578400000000 ] - [ -0.0006294500000000, 0.0000440700000000, -0.0000448300000000 ] - [ 0.3093247200000000, -0.0611987700000000, 0.0641215000000000 ] - [ -0.0007159700000000, -0.0001857600000000, 0.0002591200000000 ] - [ -0.0006770000000000, 0.0000843500000000, -0.0000146400000000 ] - [ 0.0007322600000000, -0.0002177000000000, -0.0000836700000000 ] - [ -0.0004368500000000, 0.0001558800000000, -0.0002620800000000 ] - [ 0.0016020100000000, 0.0006805400000000, -0.0003637900000000 ] - [ 0.0001734300000000, -0.0000756000000000, 0.0000897400000000 ] - [ -0.0029999100000000, 0.0007798800000000, 0.0003424200000000 ] - [ -0.0004343900000000, -0.0009779800000000, -0.0006953100000000 ] - [ -0.0007850700000000, 0.0002088300000000, -0.0010451600000000 ] - [ -0.0001728000000000, 0.0004537500000000, 0.0000320500000000 ] - [ 0.0007475800000000, -0.0009391200000000, 0.0004584700000000 ] - [ -0.0005435000000000, -0.0002969100000000, 0.0005263000000000 ] - [ 0.0001705400000000, 0.0002962300000000, -0.0000648400000000 ] - [ 0.0007440800000000, -0.0007356500000000, -0.0006926100000000 ] - [ -0.0005392900000000, -0.0002058900000000, 0.0001713700000000 ] - [ 0.0010772700000000, 0.0018915600000000, 0.0000212000000000 ] - [ -0.0001924800000000, 0.0003733800000000, 0.0001175100000000 ] - [ -0.0009535000000000, 0.0012929000000000, 0.0004757500000000 ] - [ 0.0008399900000000, 0.0001446500000000, -0.0001454700000000 ] - [ -0.0004812600000000, -0.0004035200000000, 0.0001782700000000 ] - [ 0.0008814700000000, -0.0008048900000000, -0.0001864400000000 ] - [ 0.0002183700000000, 0.0001630300000000, -0.0001179700000000 ] - [ -0.0016631200000000, -0.0013189100000000, -0.0002821200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0261988400000000, 0.0111640000000000, -0.0125032800000000 ] - [ 0.0014233900000000, 0.0002994900000000, -0.0002858700000000 ] - [ 0.0038679200000000, -0.0028911400000000, -0.0006994300000000 ] - [ -0.0015097200000000, -0.0007332400000000, 0.0016075700000000 ] - [ 0.0012817200000000, -0.0000368700000000, 0.0010145800000000 ] - [ -0.0021446900000000, -0.0005784100000000, -0.0009336400000000 ] - [ -0.0040941100000000, 0.0003570100000000, -0.0055010600000000 ] - [ 0.0081552900000000, 0.0070730400000000, 0.0009788000000000 ] - [ -0.0040756600000000, 0.0087479900000000, 0.0003320600000000 ] - [ 0.0010009200000000, -0.0004175400000000, -0.0003307000000000 ] - [ 0.0089429000000000, -0.0075150300000000, -0.0000313200000000 ] - [ -0.0010200900000000, 0.0010718500000000, 0.0025683900000000 ] - [ 0.0006829300000000, -0.0000335400000000, 0.0005481500000000 ] - [ -0.0003152100000000, 0.0032454000000000, -0.0048602600000000 ] - [ -0.0006770600000000, -0.0021063600000000, 0.0001246400000000 ] - [ 0.0006232800000000, -0.0178853800000000, -0.0020184100000000 ] - [ -0.0119667900000000, -0.0118354400000000, -0.0127833700000000 ] - [ -0.0001359100000000, 0.0000540800000000, 0.0001827000000000 ] - [ -0.0009063300000000, 0.0036867400000000, 0.0000918000000000 ] - [ 0.0002365300000000, -0.0001102900000000, -0.0013340300000000 ] - [ 0.0000258100000000, -0.0003925700000000, -0.0006714600000000 ] - [ 0.0001442500000000, -0.0006739800000000, 0.0005854600000000 ] - [ -0.0003985300000000, 0.0022615200000000, 0.0014161300000000 ] - [ -0.0313206400000000, 0.0202102400000000, -0.0087322500000000 ] - [ -0.0005916100000000, -0.0011737700000000, 0.0007116000000000 ] - [ -0.0000635200000000, 0.0002509900000000, -0.0003714100000000 ] - [ -0.0093284900000000, 0.0094222000000000, -0.0032146700000000 ] - [ -0.0004001800000000, -0.0005491900000000, -0.0000413800000000 ] - [ -0.0003937700000000, -0.0006331500000000, 0.0007092600000000 ] - [ -0.0050313600000000, -0.0051236500000000, 0.0016864300000000 ] - [ 0.0001426500000000, 0.0003251500000000, 0.0001279300000000 ] - [ 0.0009173700000000, 0.0029272000000000, 0.0019695200000000 ] - [ 0.0030535500000000, 0.0000394900000000, -0.0000095500000000 ] - [ -0.0005474700000000, -0.0001246600000000, -0.0002108600000000 ] - [ -0.0047501000000000, -0.0001293900000000, 0.0005284800000000 ] - [ 0.0014752100000000, -0.0012033600000000, -0.0008850300000000 ] - [ -0.0011242400000000, -0.0001667700000000, -0.0000181400000000 ] - [ 0.0029223600000000, -0.0021635300000000, 0.0023807800000000 ] - [ 0.0010701400000000, 0.0004662400000000, -0.0001940800000000 ] - [ -0.0050772700000000, 0.0048223100000000, -0.0005826700000000 ] - [ -0.0006877300000000, -0.0020655500000000, -0.0009087600000000 ] - [ 0.0000251700000000, 0.0002682700000000, 0.0006741700000000 ] - [ -0.0118364000000000, 0.0218229000000000, 0.0196056800000000 ] - [ -0.0007129600000000, -0.0011514000000000, -0.0016944300000000 ] - [ 0.0008512900000000, 0.0002256400000000, -0.0008689100000000 ] - [ -0.0006608800000000, -0.0002619700000000, 0.0010567400000000 ] - [ -0.0007766500000000, 0.0009857200000000, -0.0002336500000000 ] - [ 0.0015040100000000, 0.0025150700000000, -0.0011732500000000 ] - [ 0.4466169700000000, -0.1572458600000000, 0.0033634300000000 ] - [ -0.0009003000000000, -0.0005034400000000, -0.0001887700000000 ] - [ -0.0012668200000000, 0.0003674900000000, 0.0004636700000000 ] - [ 0.0006205100000000, 0.0000913900000000, -0.0000021600000000 ] - [ -0.0006676900000000, 0.0002632500000000, -0.0000526500000000 ] - [ 0.0016015600000000, 0.0008920400000000, 0.0001596800000000 ] - [ 0.0006418000000000, 0.0000924400000000, -0.0001307700000000 ] - [ -0.0033227900000000, -0.0002577800000000, 0.0013883400000000 ] - [ -0.0010891700000000, 0.0011169000000000, 0.0084513200000000 ] - [ -0.0009134800000000, 0.0000731200000000, -0.0005238200000000 ] - [ -0.0006926400000000, 0.0014706800000000, 0.0001831100000000 ] - [ 0.0014150200000000, -0.0004490000000000, 0.0001549900000000 ] - [ -0.0006585700000000, -0.0003211800000000, 0.0001203800000000 ] - [ 0.0008954500000000, -0.0002969300000000, 0.0000943200000000 ] - [ 0.0013556100000000, 0.0001179900000000, 0.0001123200000000 ] - [ -0.0031818500000000, -0.0013282400000000, -0.0005304000000000 ] - [ -0.0699175800000000, 0.0608837400000000, 0.0668730800000000 ] - [ 0.0006971400000000, 0.0007384500000000, 0.0005309200000000 ] - [ 0.0006548400000000, 0.0002392100000000, -0.0004130500000000 ] - [ -0.0000697200000000, -0.0000058200000000, -0.0001649200000000 ] - [ 0.0004723600000000, -0.0002601600000000, 0.0000104800000000 ] - [ -0.0008560500000000, -0.0010299900000000, -0.0009514100000000 ] - [ -0.0005822200000000, -0.0002660700000000, 0.0001364700000000 ] - [ 0.0004418800000000, -0.0001075800000000, 0.0001640800000000 ] - [ -0.2865310000000000, 0.0539379000000000, -0.0583574600000000 ] - [ 0.0004670100000000, 0.0000272300000000, -0.0002266800000000 ] - [ 0.0009189400000000, 0.0000722700000000, 0.0000445300000000 ] - [ -0.0004860700000000, 0.0000610400000000, 0.0000538100000000 ] - [ 0.0006787300000000, -0.0003125000000000, 0.0002921100000000 ] - [ -0.0013514000000000, -0.0005181400000000, 0.0003313500000000 ] - [ -0.0004165100000000, -0.0000819100000000, -0.0001199500000000 ] - [ 0.0027536900000000, -0.0006203100000000, -0.0003073400000000 ] - [ 0.0004270600000000, 0.0014861700000000, 0.0004890100000000 ] - [ 0.0007953700000000, -0.0007271900000000, 0.0012267600000000 ] - [ 0.0001602300000000, 0.0000650600000000, 0.0001480800000000 ] - [ -0.0007554800000000, 0.0004300500000000, -0.0006418700000000 ] - [ 0.0005297300000000, -0.0002211100000000, -0.0003460600000000 ] - [ -0.0001812600000000, 0.0002227300000000, -0.0001119900000000 ] - [ -0.0007297000000000, 0.0002105200000000, 0.0005103500000000 ] - [ 0.0005475800000000, 0.0007203500000000, 0.0000081100000000 ] - [ -0.0009682200000000, -0.0017406200000000, -0.0003505300000000 ] - [ 0.0002898400000000, -0.0005058300000000, 0.0002318900000000 ] - [ 0.0008494100000000, -0.0011535900000000, -0.0001255000000000 ] - [ -0.0009349000000000, -0.0002797000000000, -0.0002148300000000 ] - [ 0.0003803000000000, 0.0002689900000000, 0.0001713500000000 ] - [ -0.0009834700000000, 0.0009407700000000, -0.0001631600000000 ] - [ -0.0001200500000000, -0.0002951700000000, -0.0002300000000000 ] - [ 0.0017654100000000, 0.0014519700000000, 0.0006303800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0076325700000000, 0.0211792700000000, -0.0074973700000000 ] - [ 0.0002486500000000, 0.0004529900000000, 0.0009988500000000 ] - [ 0.0008328300000000, -0.0041248700000000, 0.0005865200000000 ] - [ 0.0010747700000000, -0.0020528100000000, 0.0018716300000000 ] - [ 0.0002465400000000, -0.0005963400000000, -0.0006342600000000 ] - [ 0.0004434500000000, -0.0042356700000000, -0.0006725800000000 ] - [ -0.0031001600000000, 0.0007694800000000, -0.0061633900000000 ] - [ 0.0018816400000000, 0.0077696900000000, -0.0007233100000000 ] - [ -0.0043134000000000, -0.0041879300000000, -0.0034376300000000 ] - [ 0.0004042300000000, -0.0016179200000000, -0.0000594200000000 ] - [ 0.0080014500000000, -0.0065805300000000, 0.0040610500000000 ] - [ 0.0001849100000000, 0.0019443000000000, 0.0011363100000000 ] - [ 0.0001453700000000, 0.0018186700000000, -0.0009986600000000 ] - [ -0.0067294300000000, -0.0017525700000000, 0.0022680700000000 ] - [ -0.0004194200000000, -0.0032364200000000, 0.0002826800000000 ] - [ 0.0028137400000000, -0.0084524700000000, -0.0006447700000000 ] - [ 0.0072574400000000, -0.0012779600000000, 0.0044299000000000 ] - [ 0.0000711100000000, 0.0007875400000000, -0.0002595200000000 ] - [ -0.0007988500000000, 0.0040008900000000, -0.0002260000000000 ] - [ -0.0003378100000000, -0.0007461400000000, -0.0008539800000000 ] - [ 0.0000794100000000, -0.0009090000000000, 0.0004627200000000 ] - [ 0.0007048000000000, 0.0021850700000000, -0.0000679200000000 ] - [ -0.0004206500000000, 0.0026824000000000, 0.0013729800000000 ] - [ -0.0166472600000000, 0.0039664200000000, -0.0044771400000000 ] - [ 0.0016923700000000, 0.0024472900000000, 0.0001792200000000 ] - [ -0.0001286100000000, 0.0005102600000000, -0.0003017100000000 ] - [ -0.0067981100000000, 0.0038504000000000, -0.0028731500000000 ] - [ -0.0005357600000000, -0.0008154800000000, -0.0000689900000000 ] - [ -0.0005074900000000, -0.0012191400000000, 0.0009049300000000 ] - [ 0.0053031000000000, 0.0011774700000000, -0.0003133300000000 ] - [ -0.0000267200000000, 0.0007750600000000, 0.0003557700000000 ] - [ 0.0000230700000000, 0.0020834500000000, 0.0009403000000000 ] - [ 0.0007795400000000, 0.0027513400000000, 0.0018188600000000 ] - [ 0.0000977600000000, 0.0004487800000000, -0.0000457400000000 ] - [ -0.0032597000000000, 0.0001894800000000, 0.0002370900000000 ] - [ 0.0002524400000000, -0.0024746400000000, -0.0004798000000000 ] - [ -0.0003191000000000, -0.0009663600000000, 0.0001267100000000 ] - [ 0.0042164000000000, 0.0083608500000000, -0.0091606600000000 ] - [ 0.0006428100000000, 0.0014449100000000, -0.0000798000000000 ] - [ -0.0019293200000000, 0.0022686000000000, -0.0004720600000000 ] - [ 0.0007844900000000, 0.0006532300000000, 0.0006905100000000 ] - [ -0.0004314000000000, 0.0011209700000000, 0.0003975200000000 ] - [ -0.0206761400000000, 0.0180344600000000, 0.0194012800000000 ] - [ -0.0004182100000000, -0.0012865100000000, -0.0002317800000000 ] - [ -0.0000779500000000, -0.0011866100000000, -0.0001444700000000 ] - [ 0.0014227500000000, -0.0011369400000000, -0.0013027200000000 ] - [ -0.0003521300000000, 0.0014006600000000, -0.0004802000000000 ] - [ 0.0000145000000000, 0.0017533500000000, -0.0004527200000000 ] - [ 0.1624782300000000, -0.1655077400000000, -0.1099834400000000 ] - [ -0.0004943100000000, -0.0003682100000000, 0.0000959800000000 ] - [ 0.0003586600000000, 0.0013406100000000, 0.0000145400000000 ] - [ -0.0001024200000000, 0.0004669800000000, -0.0004636500000000 ] - [ -0.0002739400000000, 0.0002557900000000, 0.0000728400000000 ] - [ 0.0008851200000000, 0.0019037300000000, 0.0001062600000000 ] - [ 0.0001022300000000, -0.0003051800000000, -0.0001720400000000 ] - [ 0.0002669600000000, -0.0019676600000000, 0.0005221400000000 ] - [ -0.0029950100000000, -0.0026366100000000, 0.0075895600000000 ] - [ -0.0004028100000000, 0.0002253400000000, -0.0004850000000000 ] - [ -0.0002263300000000, 0.0016722500000000, 0.0002805500000000 ] - [ 0.0001074700000000, 0.0007582400000000, -0.0031020400000000 ] - [ -0.0000555200000000, -0.0004306900000000, 0.0003073600000000 ] - [ -0.0002662400000000, 0.0027661000000000, -0.0002930800000000 ] - [ 0.0007025100000000, 0.0007185200000000, 0.0006834200000000 ] - [ -0.0009023300000000, -0.0013886700000000, -0.0004908600000000 ] - [ -0.0483775500000000, 0.0915707900000000, 0.1093715200000000 ] - [ 0.0003402000000000, 0.0004494900000000, 0.0001825200000000 ] - [ -0.0002701500000000, -0.0007355400000000, 0.0004250100000000 ] - [ 0.0003768500000000, -0.0004445800000000, -0.0000433200000000 ] - [ 0.0002585200000000, -0.0002577000000000, 0.0000253700000000 ] - [ -0.0005411500000000, -0.0013138600000000, -0.0007997900000000 ] - [ 0.0001231500000000, 0.0003620000000000, 0.0001291300000000 ] - [ -0.0005078200000000, 0.0009867900000000, -0.0004487800000000 ] - [ -0.0744377600000000, 0.0289158700000000, -0.0066761000000000 ] - [ 0.0002390700000000, -0.0000188700000000, -0.0002244900000000 ] - [ -0.0004333100000000, -0.0005119300000000, -0.0001888300000000 ] - [ -0.0002298900000000, -0.0000449300000000, 0.0000941300000000 ] - [ 0.0003767100000000, -0.0002030600000000, 0.0001522600000000 ] - [ -0.0008814400000000, -0.0009993200000000, 0.0003037700000000 ] - [ -0.0003746200000000, -0.0001089700000000, 0.0001225100000000 ] - [ -0.0010800000000000, 0.0012276900000000, 0.0006445800000000 ] - [ 0.0002705400000000, 0.0016457500000000, 0.0003708800000000 ] - [ 0.0004411700000000, -0.0006025200000000, 0.0009220200000000 ] - [ 0.0001267000000000, -0.0000084900000000, 0.0000088300000000 ] - [ -0.0015683800000000, -0.0024528400000000, 0.0014883200000000 ] - [ 0.0001586500000000, -0.0002680000000000, -0.0001769800000000 ] - [ 0.0000700400000000, 0.0000163000000000, 0.0000579700000000 ] - [ -0.0005765200000000, -0.0007062900000000, -0.0006425400000000 ] - [ 0.0001697800000000, 0.0009825900000000, 0.0002497000000000 ] - [ 0.0003784800000000, -0.0003514500000000, -0.0018335600000000 ] - [ 0.0002273900000000, -0.0007365200000000, 0.0002602200000000 ] - [ 0.0004330200000000, -0.0013488200000000, -0.0003600300000000 ] - [ 0.0002206100000000, 0.0020263100000000, 0.0017978600000000 ] - [ 0.0001295700000000, 0.0005366400000000, 0.0000244900000000 ] - [ 0.0012556400000000, -0.0025674700000000, 0.0004549000000000 ] - [ 0.0002575400000000, -0.0012331700000000, -0.0003813200000000 ] - [ 0.0004833500000000, 0.0007203800000000, 0.0006073900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0072202200000000, -0.0210524900000000, 0.0072483200000000 ] - [ -0.0004511200000000, -0.0006518200000000, -0.0008461000000000 ] - [ -0.0006258300000000, 0.0043256900000000, -0.0004432900000000 ] - [ -0.0008836000000000, 0.0018575600000000, -0.0020237400000000 ] - [ -0.0000472900000000, 0.0003914800000000, 0.0007808800000000 ] - [ -0.0002520100000000, 0.0044401600000000, 0.0005257400000000 ] - [ 0.0029211000000000, -0.0009707300000000, 0.0060451100000000 ] - [ -0.0020784800000000, -0.0075309800000000, 0.0008678300000000 ] - [ 0.0046158400000000, 0.0043886000000000, 0.0039348100000000 ] - [ -0.0001500800000000, 0.0013674000000000, -0.0004157900000000 ] - [ -0.0082882900000000, 0.0068417300000000, -0.0046478300000000 ] - [ -0.0004472000000000, -0.0021917700000000, -0.0006567000000000 ] - [ -0.0004019200000000, -0.0020649100000000, 0.0005181600000000 ] - [ 0.0064563000000000, 0.0020142000000000, -0.0017813500000000 ] - [ 0.0006812000000000, 0.0029987800000000, 0.0001960400000000 ] - [ -0.0026001800000000, 0.0086279600000000, 0.0001482400000000 ] - [ -0.0072402200000000, 0.0012935600000000, -0.0044411300000000 ] - [ -0.0000753300000000, -0.0007473000000000, 0.0003132700000000 ] - [ 0.0008077100000000, -0.0040454700000000, 0.0002917100000000 ] - [ 0.0003466600000000, 0.0007881700000000, 0.0007951800000000 ] - [ -0.0000756700000000, 0.0009484900000000, -0.0004033400000000 ] - [ -0.0006969100000000, -0.0022191800000000, 0.0000124300000000 ] - [ 0.0004163400000000, -0.0026535200000000, -0.0014364200000000 ] - [ 0.0165921600000000, -0.0038825100000000, 0.0045247600000000 ] - [ -0.0014590800000000, -0.0022484300000000, -0.0000927600000000 ] - [ 0.0003790100000000, -0.0007125900000000, 0.0002098400000000 ] - [ 0.0064319500000000, -0.0035568100000000, 0.0027525300000000 ] - [ 0.0002874000000000, 0.0006125700000000, 0.0001599800000000 ] - [ 0.0002572600000000, 0.0010178200000000, -0.0009995100000000 ] - [ -0.0054880300000000, -0.0009658300000000, 0.0003984600000000 ] - [ 0.0002750200000000, -0.0009792200000000, -0.0002662100000000 ] - [ 0.0002361300000000, -0.0018682300000000, -0.0010225800000000 ] - [ -0.0004571400000000, -0.0023122000000000, -0.0018215100000000 ] - [ 0.0002361900000000, -0.0009001200000000, 0.0000166600000000 ] - [ 0.0029348600000000, 0.0002642400000000, -0.0002562100000000 ] - [ -0.0005846500000000, 0.0020269700000000, 0.0005116000000000 ] - [ -0.0000109400000000, 0.0005123600000000, -0.0001561700000000 ] - [ -0.0045049600000000, -0.0078476400000000, 0.0090599700000000 ] - [ -0.0003136400000000, -0.0019015400000000, 0.0001092600000000 ] - [ 0.0022501600000000, -0.0017937400000000, 0.0004443000000000 ] - [ -0.0009397900000000, -0.0009686300000000, -0.0011004200000000 ] - [ 0.0002799400000000, -0.0007939600000000, 0.0000086300000000 ] - [ 0.0207674900000000, -0.0183847200000000, -0.0188241000000000 ] - [ 0.0005737200000000, 0.0016085800000000, -0.0001800100000000 ] - [ 0.0002309500000000, 0.0015075300000000, 0.0005532700000000 ] - [ -0.0012629700000000, 0.0008070000000000, 0.0008896300000000 ] - [ 0.0001955500000000, -0.0010756400000000, 0.0000698900000000 ] - [ -0.0001532800000000, -0.0020709400000000, 0.0008585400000000 ] - [ -0.1579534400000000, 0.1633284700000000, 0.1052018900000000 ] - [ 0.0004845400000000, 0.0003378700000000, 0.0001453400000000 ] - [ -0.0003467900000000, -0.0013070900000000, 0.0002306900000000 ] - [ 0.0001131500000000, -0.0004962700000000, 0.0002238400000000 ] - [ 0.0002841000000000, -0.0002850000000000, 0.0001693900000000 ] - [ -0.0008744000000000, -0.0018718300000000, -0.0003465400000000 ] - [ -0.0001143000000000, 0.0002737300000000, -0.0000721600000000 ] - [ -0.0002759400000000, 0.0019916600000000, -0.0002749300000000 ] - [ 0.0027971500000000, 0.0030982600000000, -0.0076193600000000 ] - [ 0.0002044600000000, -0.0006278700000000, 0.0005343300000000 ] - [ 0.0004238300000000, -0.0012649600000000, -0.0002274200000000 ] - [ 0.0000850100000000, -0.0011730900000000, 0.0030809400000000 ] - [ 0.0002530500000000, 0.0000271100000000, -0.0002553200000000 ] - [ 0.0004617000000000, -0.0023583500000000, 0.0002404800000000 ] - [ -0.0009042300000000, -0.0011231300000000, -0.0007367100000000 ] - [ 0.0007043100000000, 0.0017939000000000, 0.0005396100000000 ] - [ 0.0450253400000000, -0.0912008100000000, -0.1045037900000000 ] - [ -0.0005213300000000, -0.0003833400000000, -0.0000622500000000 ] - [ 0.0004509000000000, 0.0006709500000000, -0.0003036800000000 ] - [ -0.0001963400000000, 0.0005100200000000, -0.0000766500000000 ] - [ -0.0000767700000000, 0.0003232400000000, 0.0000956900000000 ] - [ 0.0007191500000000, 0.0012510500000000, 0.0006764200000000 ] - [ -0.0003023100000000, -0.0002939100000000, -0.0002493300000000 ] - [ 0.0003240400000000, -0.0010453500000000, 0.0005662200000000 ] - [ 0.0731663500000000, -0.0272992600000000, 0.0063282400000000 ] - [ -0.0004833000000000, -0.0001375300000000, 0.0002547600000000 ] - [ 0.0006734500000000, 0.0006682000000000, 0.0002173700000000 ] - [ 0.0004752100000000, -0.0001120700000000, -0.0001256000000000 ] - [ -0.0001341400000000, 0.0000470000000000, -0.0001220900000000 ] - [ 0.0011278100000000, 0.0011587300000000, -0.0003348700000000 ] - [ 0.0001314700000000, -0.0000466200000000, -0.0001511800000000 ] - [ 0.0008332300000000, -0.0010633900000000, -0.0006128500000000 ] - [ -0.0002551100000000, -0.0011109200000000, -0.0005650200000000 ] - [ -0.0004282200000000, 0.0000837800000000, -0.0007381500000000 ] - [ -0.0001378900000000, 0.0005277400000000, 0.0001696300000000 ] - [ 0.0015747500000000, 0.0019456200000000, -0.0016806400000000 ] - [ -0.0001702000000000, -0.0002501300000000, 0.0003562800000000 ] - [ -0.0000798100000000, 0.0005029200000000, -0.0002356200000000 ] - [ 0.0005851400000000, 0.0001835500000000, 0.0004569500000000 ] - [ -0.0001595600000000, -0.0004631000000000, -0.0000683300000000 ] - [ -0.0002877400000000, 0.0004773900000000, 0.0015102800000000 ] - [ -0.0001288500000000, 0.0006031100000000, 0.0000889700000000 ] - [ -0.0005322400000000, 0.0014836500000000, 0.0007086500000000 ] - [ -0.0003184000000000, -0.0021676500000000, -0.0021574700000000 ] - [ -0.0002284300000000, -0.0006671400000000, 0.0003239400000000 ] - [ -0.0013522200000000, 0.0026965400000000, -0.0008052400000000 ] - [ -0.0001590400000000, 0.0011014400000000, 0.0000324800000000 ] - [ -0.0003816600000000, -0.0005871100000000, -0.0002570800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0050823400000000, -0.0100805600000000, 0.0466408000000000 ] - [ 0.0000980900000000, 0.0000556000000000, -0.0018156500000000 ] - [ 0.0001272200000000, -0.0009566800000000, 0.0013017900000000 ] - [ -0.0013970200000000, 0.0013395700000000, -0.0020280700000000 ] - [ 0.0001503800000000, -0.0006963100000000, -0.0018661700000000 ] - [ 0.0015554400000000, -0.0002047400000000, 0.0009640800000000 ] - [ -0.0016149000000000, -0.0015466100000000, -0.0078000400000000 ] - [ 0.0004391700000000, -0.0009918900000000, 0.0023965400000000 ] - [ -0.0018796200000000, -0.0077210900000000, 0.0033519000000000 ] - [ 0.0003457600000000, -0.0000241900000000, -0.0018007900000000 ] - [ 0.0074957700000000, -0.0042833800000000, 0.0173262400000000 ] - [ -0.0045374100000000, -0.0001160000000000, -0.0036700200000000 ] - [ -0.0010708000000000, 0.0001962500000000, -0.0048202300000000 ] - [ 0.0078960200000000, 0.0027700500000000, 0.0039483700000000 ] - [ 0.0003969900000000, -0.0018142800000000, -0.0010760000000000 ] - [ 0.0007826900000000, 0.0041954300000000, 0.0026571600000000 ] - [ 0.0136611500000000, 0.0075412000000000, 0.0052145600000000 ] - [ -0.0001083600000000, -0.0000570000000000, 0.0006986000000000 ] - [ -0.0009379100000000, 0.0032225900000000, -0.0019331300000000 ] - [ 0.0008240000000000, -0.0004973200000000, 0.0007478500000000 ] - [ 0.0001596300000000, 0.0000850200000000, 0.0013933700000000 ] - [ -0.0012128000000000, -0.0013006900000000, -0.0006220900000000 ] - [ -0.0005458400000000, 0.0022876400000000, 0.0017580300000000 ] - [ 0.0086966600000000, -0.0055116600000000, -0.0030178000000000 ] - [ 0.0007989500000000, 0.0014491700000000, -0.0025093100000000 ] - [ 0.0003634200000000, -0.0004095300000000, 0.0008574500000000 ] - [ 0.0039839900000000, -0.0040742800000000, -0.0047443800000000 ] - [ 0.0004623000000000, 0.0001642300000000, 0.0026364700000000 ] - [ -0.0009521200000000, -0.0009937700000000, 0.0027793700000000 ] - [ -0.0016167200000000, 0.0006760000000000, -0.0033797000000000 ] - [ -0.0002036500000000, 0.0007141900000000, 0.0013743900000000 ] - [ -0.0008037000000000, -0.0005596600000000, -0.0018184100000000 ] - [ 0.0009106100000000, 0.0038336800000000, -0.0004721700000000 ] - [ 0.0001866400000000, -0.0002060500000000, 0.0004546400000000 ] - [ -0.0032583300000000, 0.0002195000000000, -0.0018838600000000 ] - [ 0.0022718000000000, -0.0000289900000000, 0.0043947900000000 ] - [ -0.0000808400000000, -0.0004735800000000, 0.0009363400000000 ] - [ -0.0045427100000000, -0.0105026200000000, 0.0055731200000000 ] - [ 0.0002144600000000, -0.0000252100000000, 0.0004925600000000 ] - [ 0.0010870100000000, -0.0012243000000000, -0.0003803400000000 ] - [ 0.0008813700000000, 0.0014597600000000, 0.0003238500000000 ] - [ -0.0005083000000000, 0.0002670600000000, 0.0010386300000000 ] - [ -0.0264346000000000, 0.0281770700000000, 0.0107582700000000 ] - [ 0.0005953400000000, 0.0004719000000000, 0.0003476900000000 ] - [ 0.0019390100000000, -0.0005946800000000, 0.0035342300000000 ] - [ -0.0013755300000000, -0.0003896400000000, -0.0000293300000000 ] - [ -0.0002781100000000, 0.0004593200000000, -0.0000747900000000 ] - [ 0.0002181200000000, -0.0009865400000000, -0.0004121800000000 ] - [ -0.0022315800000000, -0.1132329600000000, -0.3448238100000000 ] - [ -0.0003128000000000, -0.0000388500000000, 0.0009108500000000 ] - [ -0.0003359700000000, 0.0001242800000000, -0.0008980700000000 ] - [ 0.0001271700000000, 0.0003226600000000, 0.0015491300000000 ] - [ 0.0001775200000000, -0.0000654800000000, 0.0008386800000000 ] - [ 0.0002865500000000, 0.0002427500000000, -0.0013781700000000 ] - [ 0.0000041500000000, 0.0000378600000000, 0.0015476900000000 ] - [ 0.0012481500000000, -0.0003810800000000, -0.0016338800000000 ] - [ -0.0076563800000000, 0.0022338300000000, 0.0203859600000000 ] - [ -0.0001242700000000, -0.0004445800000000, 0.0003731200000000 ] - [ -0.0001493900000000, 0.0005287500000000, -0.0000109500000000 ] - [ 0.0002615000000000, -0.0023558600000000, 0.0026197500000000 ] - [ -0.0000557000000000, -0.0001222300000000, 0.0004235800000000 ] - [ 0.0007071400000000, -0.0012162600000000, 0.0003047100000000 ] - [ 0.0009027000000000, 0.0008881000000000, 0.0004227400000000 ] - [ -0.0006108500000000, -0.0002494000000000, -0.0002238700000000 ] - [ -0.0422770800000000, 0.1050762800000000, 0.1887594900000000 ] - [ -0.0002367000000000, -0.0002337000000000, -0.0003551100000000 ] - [ -0.0004187000000000, -0.0005330000000000, 0.0006415800000000 ] - [ -0.0001126200000000, -0.0001128700000000, -0.0005899800000000 ] - [ 0.0003550100000000, -0.0001025600000000, -0.0002305100000000 ] - [ 0.0004680000000000, 0.0003250000000000, 0.0005170200000000 ] - [ 0.0002936600000000, 0.0006877000000000, -0.0011750300000000 ] - [ 0.0004538500000000, -0.0002371000000000, 0.0003981700000000 ] - [ 0.0431328500000000, 0.0011173900000000, 0.0575530000000000 ] - [ 0.0004010200000000, 0.0000762500000000, -0.0003245900000000 ] - [ 0.0007438100000000, 0.0003670400000000, 0.0002362100000000 ] - [ 0.0001914100000000, -0.0003391700000000, -0.0006069700000000 ] - [ -0.0002648700000000, 0.0001461900000000, -0.0002369100000000 ] - [ -0.0007484800000000, -0.0004249500000000, 0.0004769800000000 ] - [ -0.0002812400000000, -0.0001740800000000, -0.0004119300000000 ] - [ -0.0020742800000000, 0.0013162100000000, 0.0009688000000000 ] - [ 0.0008446900000000, 0.0038797400000000, -0.0005524400000000 ] - [ -0.0000421100000000, -0.0001545900000000, 0.0000756000000000 ] - [ 0.0000332300000000, 0.0002552100000000, -0.0000819000000000 ] - [ 0.0012044200000000, 0.0018566100000000, 0.0000355700000000 ] - [ 0.0000859000000000, -0.0005030700000000, 0.0002602100000000 ] - [ -0.0001592300000000, 0.0001231800000000, -0.0006170800000000 ] - [ -0.0007471000000000, -0.0006557600000000, 0.0003726000000000 ] - [ 0.0005577900000000, 0.0005440000000000, -0.0004374200000000 ] - [ -0.0008801000000000, -0.0040034100000000, 0.0001606000000000 ] - [ 0.0000301900000000, 0.0000433900000000, 0.0000327400000000 ] - [ 0.0003277200000000, -0.0005820000000000, 0.0000584800000000 ] - [ 0.0000289000000000, 0.0000476800000000, -0.0024075200000000 ] - [ 0.0000713900000000, 0.0001708200000000, -0.0000800400000000 ] - [ -0.0016361500000000, 0.0025281000000000, -0.0005977900000000 ] - [ 0.0001308800000000, -0.0006518600000000, -0.0003741500000000 ] - [ 0.0000209400000000, 0.0005618300000000, 0.0003782100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0068296300000000, 0.0115249200000000, -0.0499008500000000 ] - [ -0.0003006000000000, -0.0002657400000000, 0.0019684800000000 ] - [ 0.0000901500000000, 0.0011604400000000, -0.0011608800000000 ] - [ 0.0015721300000000, -0.0015235500000000, 0.0018975400000000 ] - [ 0.0000529300000000, 0.0005028100000000, 0.0020263700000000 ] - [ -0.0013769700000000, 0.0004091400000000, -0.0011301600000000 ] - [ 0.0014597900000000, 0.0013248800000000, 0.0077321100000000 ] - [ -0.0006003800000000, 0.0012488100000000, -0.0022458900000000 ] - [ 0.0021420000000000, 0.0080366500000000, -0.0028961000000000 ] - [ -0.0000919200000000, -0.0002255900000000, 0.0013328300000000 ] - [ -0.0078101300000000, 0.0045484200000000, -0.0179941500000000 ] - [ 0.0042450700000000, -0.0001262200000000, 0.0041800900000000 ] - [ 0.0008325900000000, -0.0004471600000000, 0.0043726100000000 ] - [ -0.0081927400000000, -0.0025224600000000, -0.0035326800000000 ] - [ -0.0001345900000000, 0.0015951900000000, 0.0015614800000000 ] - [ -0.0005310200000000, -0.0041189000000000, -0.0031647200000000 ] - [ -0.0138585300000000, -0.0076812800000000, -0.0053312700000000 ] - [ 0.0001047100000000, 0.0001007700000000, -0.0006438200000000 ] - [ 0.0009498100000000, -0.0032770000000000, 0.0020040100000000 ] - [ -0.0008104000000000, 0.0005460800000000, -0.0008188800000000 ] - [ -0.0001608800000000, -0.0000482800000000, -0.0013441100000000 ] - [ 0.0012264900000000, 0.0012683000000000, 0.0005763400000000 ] - [ 0.0005464600000000, -0.0022771900000000, -0.0018354700000000 ] - [ -0.0089811500000000, 0.0056390000000000, 0.0029561000000000 ] - [ -0.0005603800000000, -0.0012635100000000, 0.0026194800000000 ] - [ -0.0001155300000000, 0.0002084400000000, -0.0009598600000000 ] - [ -0.0042962900000000, 0.0043620700000000, 0.0046632400000000 ] - [ -0.0007012900000000, -0.0003650200000000, -0.0025604100000000 ] - [ 0.0007049600000000, 0.0008049400000000, -0.0028978200000000 ] - [ 0.0013504900000000, -0.0005045400000000, 0.0035014100000000 ] - [ 0.0004533200000000, -0.0009266100000000, -0.0012896200000000 ] - [ 0.0010605700000000, 0.0007822600000000, 0.0017419100000000 ] - [ -0.0005823900000000, -0.0034147700000000, 0.0005105200000000 ] - [ 0.0001444100000000, -0.0002469400000000, -0.0004835900000000 ] - [ 0.0029378900000000, 0.0002336100000000, 0.0018703400000000 ] - [ -0.0025815300000000, -0.0004081000000000, -0.0043184600000000 ] - [ -0.0002514500000000, 0.0000221700000000, -0.0009678500000000 ] - [ 0.0042567500000000, 0.0110790300000000, -0.0055835600000000 ] - [ 0.0001132800000000, -0.0004408300000000, -0.0004697000000000 ] - [ -0.0007913900000000, 0.0017191400000000, 0.0003545800000000 ] - [ -0.0010449200000000, -0.0018008900000000, -0.0007408700000000 ] - [ 0.0003621100000000, 0.0000516200000000, -0.0006274100000000 ] - [ 0.0266505400000000, -0.0285724300000000, -0.0104126900000000 ] - [ -0.0004392300000000, -0.0001578100000000, -0.0007779700000000 ] - [ -0.0018031800000000, 0.0009258700000000, -0.0031531300000000 ] - [ 0.0015342600000000, 0.0000703300000000, -0.0003669300000000 ] - [ 0.0001232700000000, -0.0001424200000000, -0.0003366000000000 ] - [ -0.0003563600000000, 0.0006798900000000, 0.0008110600000000 ] - [ 0.0112367000000000, 0.1020789700000000, 0.3415480000000000 ] - [ 0.0003056300000000, 0.0000109900000000, -0.0006751000000000 ] - [ 0.0003441300000000, -0.0000941500000000, 0.0011525300000000 ] - [ -0.0001127900000000, -0.0003638600000000, -0.0017958300000000 ] - [ -0.0001685600000000, 0.0000328300000000, -0.0006015500000000 ] - [ -0.0002736400000000, -0.0002114400000000, 0.0011451400000000 ] - [ -0.0000147600000000, -0.0000615100000000, -0.0017997200000000 ] - [ -0.0012821600000000, 0.0004156500000000, 0.0018979200000000 ] - [ 0.0076615200000000, -0.0019177500000000, -0.0209282300000000 ] - [ -0.0000755100000000, 0.0000415200000000, -0.0003228100000000 ] - [ 0.0003475300000000, -0.0001217300000000, 0.0000616700000000 ] - [ -0.0000579600000000, 0.0019108900000000, -0.0026316800000000 ] - [ 0.0002544800000000, -0.0002871200000000, -0.0003714400000000 ] - [ -0.0005114700000000, 0.0016298500000000, -0.0003574200000000 ] - [ -0.0011090300000000, -0.0012979500000000, -0.0004839400000000 ] - [ 0.0003892200000000, 0.0006536200000000, 0.0002703300000000 ] - [ 0.0363419000000000, -0.0960105100000000, -0.1807492700000000 ] - [ 0.0000569900000000, 0.0002991400000000, 0.0004777900000000 ] - [ 0.0006064600000000, 0.0004751000000000, -0.0005300100000000 ] - [ 0.0002910700000000, 0.0001854100000000, 0.0004709700000000 ] - [ -0.0001738900000000, 0.0001692100000000, 0.0003546600000000 ] - [ -0.0002933600000000, -0.0003937100000000, -0.0006418500000000 ] - [ -0.0004789300000000, -0.0006313500000000, 0.0010631000000000 ] - [ -0.0006392700000000, 0.0001754100000000, -0.0002836100000000 ] - [ -0.0448363200000000, -0.0002059500000000, -0.0586530400000000 ] - [ -0.0006466500000000, -0.0002355700000000, 0.0003573400000000 ] - [ -0.0005045200000000, -0.0002119600000000, -0.0002086500000000 ] - [ 0.0000516400000000, 0.0001854900000000, 0.0005785900000000 ] - [ 0.0005065300000000, -0.0003030600000000, 0.0002690700000000 ] - [ 0.0009926900000000, 0.0005863900000000, -0.0005088600000000 ] - [ 0.0000398000000000, 0.0000158100000000, 0.0003836600000000 ] - [ 0.0018599000000000, -0.0011705600000000, -0.0009436400000000 ] - [ -0.0008169300000000, -0.0034034000000000, 0.0003322800000000 ] - [ 0.0000563600000000, -0.0003656400000000, 0.0001070700000000 ] - [ -0.0000448300000000, 0.0002634000000000, 0.0002659500000000 ] - [ -0.0012070400000000, -0.0023488700000000, -0.0002100200000000 ] - [ -0.0000966400000000, -0.0000120500000000, -0.0000856500000000 ] - [ 0.0001490400000000, 0.0003969400000000, 0.0004403100000000 ] - [ 0.0007610700000000, 0.0001366000000000, -0.0005511500000000 ] - [ -0.0005459900000000, -0.0000277200000000, 0.0006233100000000 ] - [ 0.0009821900000000, 0.0041762800000000, -0.0005168000000000 ] - [ 0.0000687500000000, -0.0001764000000000, 0.0003173900000000 ] - [ -0.0004270100000000, 0.0007182700000000, 0.0002926500000000 ] - [ -0.0001297700000000, -0.0001869500000000, 0.0020239900000000 ] - [ -0.0001708500000000, -0.0003026300000000, 0.0004299100000000 ] - [ 0.0015447300000000, -0.0024057700000000, 0.0002505000000000 ] - [ -0.0000339700000000, 0.0005255100000000, 0.0000274500000000 ] - [ 0.0000924000000000, -0.0004232400000000, -0.0000263200000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0309273700000000, -0.0080706300000000, -0.0069914700000000 ] - [ -0.0031241200000000, -0.0013086000000000, 0.0010247800000000 ] - [ -0.0014150700000000, -0.0002097200000000, 0.0006069900000000 ] - [ 0.0010505500000000, 0.0002944300000000, 0.0001478700000000 ] - [ -0.0026877100000000, -0.0000627000000000, -0.0003144800000000 ] - [ 0.0045807100000000, -0.0008907000000000, -0.0002904100000000 ] - [ 0.0011249400000000, 0.0001223200000000, -0.0004402800000000 ] - [ -0.0016808000000000, -0.0002529600000000, -0.0005155000000000 ] - [ -0.0033799900000000, -0.0057482300000000, 0.0017733200000000 ] - [ -0.0006017900000000, 0.0000372600000000, 0.0002825200000000 ] - [ -0.0014234800000000, 0.0006471700000000, 0.0005281400000000 ] - [ 0.0018854800000000, 0.0011610300000000, 0.0041261700000000 ] - [ -0.0069424300000000, -0.0034595400000000, -0.0056476400000000 ] - [ 0.0030619700000000, -0.0048197700000000, -0.0021910500000000 ] - [ 0.0004837300000000, 0.0000022800000000, 0.0000709500000000 ] - [ -0.0007212800000000, 0.0011539800000000, -0.0027943500000000 ] - [ 0.0099680700000000, 0.0034255300000000, -0.0043726000000000 ] - [ -0.0001918000000000, 0.0005067900000000, -0.0002567800000000 ] - [ 0.0002259800000000, -0.0001574500000000, -0.0001746100000000 ] - [ -0.0002585000000000, -0.0006033700000000, -0.0004853600000000 ] - [ 0.0015045600000000, 0.0013712200000000, 0.0010938600000000 ] - [ -0.0006624700000000, 0.0006951500000000, 0.0001359000000000 ] - [ 0.0001289200000000, -0.0001692500000000, -0.0000325500000000 ] - [ -0.0001380600000000, -0.0001665900000000, 0.0012477100000000 ] - [ 0.0010682000000000, 0.0014663300000000, -0.0013863200000000 ] - [ 0.0001414200000000, -0.0001355400000000, -0.0001977700000000 ] - [ 0.0007199700000000, -0.0011485700000000, -0.0009768000000000 ] - [ 0.0012828000000000, 0.0014350900000000, -0.0047436100000000 ] - [ 0.0002043300000000, -0.0001052500000000, 0.0015689000000000 ] - [ -0.0004652200000000, 0.0006703500000000, 0.0007712000000000 ] - [ 0.0001060400000000, 0.0000850900000000, 0.0003221000000000 ] - [ -0.0001336500000000, -0.0017638900000000, 0.0015921500000000 ] - [ 0.0007775000000000, 0.0179359000000000, -0.0043960200000000 ] - [ 0.0008044100000000, -0.0003736900000000, 0.0000930700000000 ] - [ 0.0008568800000000, 0.0004611200000000, -0.0001765000000000 ] - [ -0.0015756800000000, -0.0001173900000000, -0.0005767500000000 ] - [ 0.0032866900000000, 0.0000539200000000, -0.0001675500000000 ] - [ -0.0039895100000000, 0.0007215900000000, 0.0001404200000000 ] - [ -0.0002299800000000, -0.0003624300000000, 0.0000218100000000 ] - [ 0.0011813300000000, 0.0000183500000000, 0.0001907900000000 ] - [ 0.0016170000000000, 0.0009840700000000, 0.0007819500000000 ] - [ -0.0005431500000000, -0.0004263800000000, 0.0001263600000000 ] - [ 0.0005421300000000, -0.0008688000000000, -0.0003709000000000 ] - [ 0.0006326000000000, 0.0003312700000000, -0.0014433600000000 ] - [ 0.0125296900000000, -0.0088154300000000, 0.0099493100000000 ] - [ 0.0025364800000000, 0.0042181900000000, 0.0002908400000000 ] - [ 0.0001550700000000, 0.0000710800000000, -0.0004134400000000 ] - [ -0.0006200700000000, -0.0005588200000000, 0.0006283300000000 ] - [ 0.0009857900000000, -0.0028767700000000, -0.0077514000000000 ] - [ 0.0008088500000000, 0.0002876400000000, 0.0001453200000000 ] - [ 0.0008003500000000, 0.0003416500000000, -0.0001264600000000 ] - [ -0.0013116700000000, -0.0000006700000000, -0.0002787900000000 ] - [ 0.0007645100000000, -0.0001707200000000, -0.0000365800000000 ] - [ -0.0007935100000000, 0.0003839700000000, -0.0007356700000000 ] - [ -0.0014640700000000, -0.0008173000000000, 0.0008817600000000 ] - [ 0.0030753200000000, -0.0007854200000000, 0.0006279500000000 ] - [ -0.1610675100000000, -0.0675632700000000, 0.1989157000000000 ] - [ 0.0010803800000000, -0.0003555700000000, -0.0000490300000000 ] - [ 0.0003648400000000, 0.0001109100000000, -0.0000465600000000 ] - [ -0.0003522100000000, -0.0003032500000000, -0.0003091900000000 ] - [ 0.0032545600000000, -0.0007937300000000, -0.0007609200000000 ] - [ -0.0004306400000000, 0.0014663600000000, -0.0000235500000000 ] - [ -0.0004742300000000, -0.0001061700000000, 0.0000621300000000 ] - [ 0.0005596000000000, 0.0002814000000000, 0.0001053700000000 ] - [ -0.0014209300000000, 0.0014207300000000, 0.0002014900000000 ] - [ -0.0004921900000000, -0.0002853800000000, -0.0000121000000000 ] - [ -0.0005174700000000, -0.0005251300000000, 0.0005347500000000 ] - [ 0.0008793000000000, 0.0005353800000000, 0.0003137600000000 ] - [ -0.0001376700000000, 0.0002225100000000, 0.0001995000000000 ] - [ 0.0005454200000000, 0.0002901600000000, 0.0002693000000000 ] - [ 0.0018795100000000, 0.0016083500000000, -0.0014834000000000 ] - [ -0.0019507300000000, -0.0000389500000000, -0.0009829900000000 ] - [ 0.0022054600000000, -0.0004534600000000, -0.0003767500000000 ] - [ -0.0005729100000000, -0.0000428300000000, 0.0000053000000000 ] - [ -0.0003632500000000, 0.0000382700000000, -0.0000699600000000 ] - [ 0.0010413300000000, -0.0007456800000000, -0.0006570100000000 ] - [ -0.0003034400000000, 0.0001378400000000, 0.0001219500000000 ] - [ 0.0002821000000000, -0.0000864300000000, 0.0000946500000000 ] - [ 0.0006384600000000, -0.0001771000000000, 0.0002252500000000 ] - [ -0.0033497900000000, 0.0017341100000000, 0.0008403800000000 ] - [ 0.0753300500000000, 0.0253504200000000, -0.1612070100000000 ] - [ -0.0006308700000000, -0.0000335600000000, 0.0001427000000000 ] - [ -0.0000773100000000, 0.0002845400000000, 0.0001379600000000 ] - [ 0.0001366500000000, -0.0002822100000000, 0.0002299700000000 ] - [ -0.0019305700000000, 0.0011826600000000, -0.0001954500000000 ] - [ 0.0000864100000000, 0.0002408700000000, -0.0002384200000000 ] - [ 0.0002650500000000, -0.0003746500000000, -0.0001854800000000 ] - [ -0.0002647700000000, 0.0001346500000000, -0.0000599600000000 ] - [ 0.0319987100000000, 0.0453106300000000, -0.0180527000000000 ] - [ -0.0001294500000000, 0.0001621100000000, 0.0000622800000000 ] - [ -0.0002247800000000, 0.0001933100000000, 0.0002106100000000 ] - [ 0.0002457700000000, 0.0002594000000000, -0.0000133800000000 ] - [ -0.0019236800000000, -0.0014967600000000, 0.0008054600000000 ] - [ 0.0004770600000000, -0.0006402300000000, 0.0003131900000000 ] - [ 0.0001497200000000, -0.0001359500000000, -0.0001797300000000 ] - [ -0.0002716400000000, -0.0001604000000000, 0.0002264200000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0326050500000000, 0.0095993500000000, 0.0078587300000000 ] - [ 0.0029265000000000, 0.0011011300000000, -0.0008552300000000 ] - [ 0.0016076900000000, 0.0004037900000000, -0.0004541100000000 ] - [ -0.0008447800000000, -0.0004954700000000, -0.0002935400000000 ] - [ 0.0028692900000000, -0.0001214400000000, 0.0004586400000000 ] - [ -0.0043286200000000, 0.0010575200000000, 0.0001367200000000 ] - [ -0.0013260200000000, -0.0003271000000000, 0.0002967900000000 ] - [ 0.0014882800000000, 0.0004558100000000, 0.0006499500000000 ] - [ 0.0034886400000000, 0.0060885200000000, -0.0012753900000000 ] - [ 0.0008589500000000, -0.0002852300000000, -0.0007592200000000 ] - [ 0.0011647800000000, -0.0004065100000000, -0.0010104300000000 ] - [ -0.0021450900000000, -0.0014260000000000, -0.0036540900000000 ] - [ 0.0066812200000000, 0.0032136700000000, 0.0051770900000000 ] - [ -0.0032899500000000, 0.0050388600000000, 0.0026418000000000 ] - [ -0.0002301100000000, -0.0002527900000000, 0.0004087900000000 ] - [ 0.0009856100000000, -0.0009104900000000, 0.0023157100000000 ] - [ -0.0101292900000000, -0.0035333900000000, 0.0043989400000000 ] - [ 0.0001877100000000, -0.0004628000000000, 0.0003104100000000 ] - [ -0.0002202100000000, 0.0001166600000000, 0.0002285800000000 ] - [ 0.0002611700000000, 0.0006506800000000, 0.0004263300000000 ] - [ -0.0015004300000000, -0.0013382400000000, -0.0010428700000000 ] - [ 0.0006583900000000, -0.0007263500000000, -0.0001887400000000 ] - [ -0.0001314300000000, 0.0002134800000000, -0.0000244400000000 ] - [ 0.0001266700000000, 0.0001293300000000, -0.0011946800000000 ] - [ -0.0007923600000000, -0.0012644400000000, 0.0014593000000000 ] - [ 0.0001078600000000, -0.0000685400000000, 0.0001066100000000 ] - [ -0.0009705600000000, 0.0013589200000000, 0.0008919200000000 ] - [ -0.0015455100000000, -0.0016412800000000, 0.0048459900000000 ] - [ -0.0004503400000000, -0.0000977400000000, -0.0016656900000000 ] - [ 0.0002113100000000, -0.0004672100000000, -0.0006755300000000 ] - [ 0.0001464900000000, -0.0002907900000000, -0.0002313400000000 ] - [ 0.0003685700000000, 0.0019583100000000, -0.0016776800000000 ] - [ -0.0002244100000000, -0.0174109600000000, 0.0043444400000000 ] - [ -0.0004738200000000, -0.0000816300000000, -0.0001208300000000 ] - [ -0.0011815700000000, -0.0000035300000000, 0.0001496300000000 ] - [ 0.0012447100000000, -0.0003359500000000, 0.0006037900000000 ] - [ -0.0036101400000000, -0.0005020200000000, 0.0001346900000000 ] - [ 0.0036316000000000, -0.0002795500000000, -0.0001087900000000 ] - [ 0.0005603700000000, -0.0000893600000000, 0.0000058700000000 ] - [ -0.0008444500000000, 0.0004328300000000, -0.0002184100000000 ] - [ -0.0017389400000000, -0.0013132200000000, -0.0011770100000000 ] - [ 0.0003823000000000, 0.0007452800000000, 0.0002876900000000 ] - [ -0.0003900100000000, 0.0005476600000000, 0.0007785300000000 ] - [ -0.0004810900000000, -0.0000085600000000, 0.0010384400000000 ] - [ -0.0124708700000000, 0.0092875200000000, -0.0096210400000000 ] - [ -0.0023570900000000, -0.0044885900000000, -0.0006995300000000 ] - [ -0.0003042500000000, 0.0002516300000000, 0.0000016700000000 ] - [ 0.0004643000000000, 0.0002326700000000, -0.0002204200000000 ] - [ -0.0009863200000000, 0.0029165100000000, 0.0075637100000000 ] - [ -0.0008220600000000, -0.0003175400000000, 0.0000966800000000 ] - [ -0.0007867400000000, -0.0003087200000000, 0.0003698900000000 ] - [ 0.0013223200000000, -0.0000231700000000, 0.0000413700000000 ] - [ -0.0007520200000000, 0.0001377300000000, 0.0002746600000000 ] - [ 0.0007998400000000, -0.0003455300000000, 0.0004828400000000 ] - [ 0.0014561400000000, 0.0007901200000000, -0.0011291900000000 ] - [ -0.0030862600000000, 0.0008215200000000, -0.0003712400000000 ] - [ 0.1639575900000000, 0.0636839100000000, -0.1976089900000000 ] - [ -0.0012756400000000, -0.0000483900000000, 0.0000969600000000 ] - [ -0.0001657400000000, 0.0002979900000000, 0.0000951100000000 ] - [ 0.0005504000000000, -0.0001062000000000, 0.0002577500000000 ] - [ -0.0030226600000000, 0.0003687500000000, 0.0007994100000000 ] - [ 0.0006267100000000, -0.0010424100000000, -0.0000240300000000 ] - [ 0.0002767400000000, -0.0003012300000000, -0.0001131300000000 ] - [ -0.0007563600000000, 0.0001243900000000, -0.0000519900000000 ] - [ 0.0012484400000000, -0.0014782600000000, -0.0003069900000000 ] - [ 0.0003131900000000, 0.0003511600000000, 0.0001325400000000 ] - [ 0.0006958000000000, 0.0004569200000000, -0.0004122000000000 ] - [ -0.0006892500000000, -0.0004685900000000, -0.0004326700000000 ] - [ 0.0003165800000000, -0.0001545900000000, -0.0000764800000000 ] - [ -0.0003604600000000, -0.0003530400000000, -0.0003858200000000 ] - [ -0.0020622300000000, -0.0015445300000000, 0.0013637000000000 ] - [ 0.0017595600000000, -0.0000342200000000, 0.0010973100000000 ] - [ -0.0024497200000000, 0.0006131700000000, 0.0003634700000000 ] - [ 0.0003308700000000, -0.0001157800000000, 0.0000255000000000 ] - [ 0.0006061600000000, 0.0001182700000000, 0.0000994200000000 ] - [ -0.0008040900000000, 0.0005910700000000, 0.0006272900000000 ] - [ 0.0005480400000000, -0.0002952400000000, -0.0000893700000000 ] - [ -0.0000421200000000, 0.0002398300000000, -0.0001218700000000 ] - [ -0.0008811400000000, 0.0000182400000000, -0.0002544200000000 ] - [ 0.0031114700000000, -0.0015832100000000, -0.0008101600000000 ] - [ -0.0776380900000000, -0.0235893900000000, 0.1580872900000000 ] - [ 0.0006420900000000, -0.0004873800000000, 0.0000384700000000 ] - [ 0.0000660700000000, 0.0002344000000000, 0.0000446400000000 ] - [ -0.0001473300000000, -0.0002353600000000, -0.0004085500000000 ] - [ 0.0018977400000000, -0.0016781800000000, 0.0003700800000000 ] - [ -0.0000978500000000, 0.0002754800000000, 0.0000552800000000 ] - [ -0.0002523400000000, -0.0001451500000000, 0.0000040600000000 ] - [ 0.0002758600000000, 0.0003834300000000, 0.0002396100000000 ] - [ -0.0311262000000000, -0.0436937200000000, 0.0182435500000000 ] - [ 0.0002283600000000, -0.0002959700000000, 0.0002873800000000 ] - [ 0.0001271700000000, -0.0000630100000000, 0.0001386600000000 ] - [ -0.0003435900000000, -0.0003893300000000, -0.0003354900000000 ] - [ 0.0018075700000000, 0.0013545700000000, -0.0004472100000000 ] - [ -0.0005739400000000, 0.0007668900000000, -0.0006589400000000 ] - [ -0.0000499200000000, 0.0000026800000000, -0.0001690400000000 ] - [ 0.0003713700000000, 0.0002967100000000, 0.0001231500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0078486500000000, 0.0260589400000000, -0.0014324900000000 ] - [ -0.0011167900000000, -0.0016546400000000, 0.0019819900000000 ] - [ -0.0013407800000000, -0.0024429000000000, 0.0012972300000000 ] - [ 0.0008073300000000, 0.0000995400000000, -0.0006948000000000 ] - [ -0.0001756800000000, 0.0003824700000000, -0.0024956300000000 ] - [ 0.0077194700000000, -0.0101404300000000, -0.0002934600000000 ] - [ 0.0000915100000000, -0.0007689800000000, 0.0010407500000000 ] - [ -0.0011039500000000, 0.0021551300000000, -0.0003427200000000 ] - [ -0.0201919700000000, 0.0086534700000000, 0.0041817100000000 ] - [ 0.0009662200000000, -0.0033369900000000, -0.0010553700000000 ] - [ 0.0001788500000000, -0.0015686400000000, -0.0013682700000000 ] - [ 0.0006878200000000, 0.0026821900000000, 0.0026962100000000 ] - [ 0.0029812700000000, 0.0072308800000000, 0.0032080900000000 ] - [ -0.0098798900000000, -0.0065227800000000, -0.0043982000000000 ] - [ 0.0002444000000000, -0.0018048100000000, 0.0002590200000000 ] - [ 0.0008911500000000, 0.0019850000000000, 0.0026222500000000 ] - [ 0.0034237300000000, -0.0052466300000000, -0.0004592500000000 ] - [ 0.0000130800000000, 0.0022904100000000, -0.0003005700000000 ] - [ 0.0001066000000000, 0.0015613200000000, -0.0000035600000000 ] - [ -0.0003489200000000, -0.0014587600000000, -0.0002103900000000 ] - [ 0.0002583500000000, -0.0029569000000000, 0.0006022400000000 ] - [ 0.0012895100000000, 0.0040184300000000, 0.0001923700000000 ] - [ -0.0001507400000000, 0.0011376500000000, -0.0001925800000000 ] - [ -0.0000802800000000, -0.0017691600000000, -0.0004216300000000 ] - [ 0.0041262800000000, 0.0010767100000000, -0.0039463100000000 ] - [ -0.0001927400000000, 0.0004062100000000, 0.0002370000000000 ] - [ -0.0014955200000000, 0.0003585300000000, 0.0011244000000000 ] - [ 0.0010850100000000, -0.0005396800000000, -0.0034721200000000 ] - [ -0.0004136800000000, -0.0006980300000000, -0.0015284200000000 ] - [ 0.0014559100000000, -0.0002982400000000, 0.0020123300000000 ] - [ 0.0000940500000000, 0.0003488900000000, 0.0004555700000000 ] - [ -0.0019076300000000, 0.0009839400000000, -0.0020270300000000 ] - [ 0.0316307700000000, 0.0430422600000000, -0.0187668000000000 ] - [ 0.0002770300000000, 0.0010125200000000, 0.0002611500000000 ] - [ 0.0001132700000000, 0.0007267400000000, 0.0002872300000000 ] - [ -0.0004211100000000, -0.0009964100000000, -0.0005296700000000 ] - [ -0.0012915000000000, -0.0019647400000000, -0.0001807200000000 ] - [ -0.0003435000000000, 0.0269861300000000, 0.0059124200000000 ] - [ 0.0002430400000000, 0.0005819400000000, 0.0001292800000000 ] - [ 0.0003816500000000, -0.0003337600000000, -0.0006622900000000 ] - [ 0.0042937100000000, 0.0005133900000000, 0.0019183800000000 ] - [ -0.0016064500000000, 0.0022188200000000, 0.0015610800000000 ] - [ 0.0000491200000000, 0.0001104200000000, 0.0003228700000000 ] - [ 0.0003438200000000, -0.0002843800000000, -0.0010756300000000 ] - [ -0.0130762200000000, 0.0024003500000000, -0.0080639100000000 ] - [ 0.0044362600000000, 0.0023463400000000, -0.0002601800000000 ] - [ -0.0001046500000000, 0.0006989200000000, -0.0008081500000000 ] - [ -0.0000458100000000, -0.0004144700000000, -0.0007649000000000 ] - [ -0.0009156000000000, -0.0028491300000000, 0.0019298900000000 ] - [ 0.0002681000000000, 0.0004081600000000, -0.0001206700000000 ] - [ 0.0012782000000000, 0.0014837800000000, -0.0002040600000000 ] - [ 0.0002473300000000, 0.0009477500000000, 0.0020053300000000 ] - [ 0.0001240000000000, -0.0002445800000000, 0.0002041800000000 ] - [ -0.0004939800000000, 0.0025805200000000, -0.0015475700000000 ] - [ 0.0003158900000000, 0.0009011600000000, -0.0012127800000000 ] - [ 0.0015294100000000, -0.0015777900000000, 0.0005721300000000 ] - [ -0.0621635700000000, -0.4106787500000000, 0.0940163200000000 ] - [ 0.0000556000000000, 0.0010472700000000, -0.0003091000000000 ] - [ 0.0001935800000000, 0.0008205000000000, -0.0000008400000000 ] - [ 0.0000003000000000, -0.0009375100000000, -0.0001567000000000 ] - [ -0.0004769500000000, -0.0012556900000000, 0.0007302100000000 ] - [ -0.0011612700000000, 0.0072624000000000, -0.0006543600000000 ] - [ -0.0001970600000000, 0.0003814900000000, -0.0000953500000000 ] - [ -0.0000203400000000, -0.0005498600000000, -0.0002171800000000 ] - [ -0.0001046000000000, -0.0005266700000000, -0.0002541300000000 ] - [ -0.0001610300000000, -0.0000998500000000, 0.0001379000000000 ] - [ -0.0007677100000000, -0.0013156900000000, 0.0009949300000000 ] - [ 0.0004870900000000, -0.0010372000000000, -0.0009091300000000 ] - [ 0.0000196300000000, 0.0001333400000000, 0.0002153900000000 ] - [ 0.0003479600000000, -0.0000729700000000, 0.0004097000000000 ] - [ -0.0003501800000000, -0.0013644900000000, 0.0013554700000000 ] - [ -0.0013228800000000, 0.0014133400000000, -0.0012217900000000 ] - [ -0.0006817000000000, 0.0014495800000000, -0.0001446800000000 ] - [ -0.0003835500000000, -0.0003282700000000, 0.0001503900000000 ] - [ -0.0011341800000000, -0.0007555900000000, -0.0004273200000000 ] - [ -0.0010222800000000, 0.0002677400000000, -0.0004284700000000 ] - [ -0.0000755900000000, 0.0001237200000000, -0.0000809700000000 ] - [ -0.0004103000000000, -0.0009278400000000, 0.0003545000000000 ] - [ -0.0006742200000000, -0.0006945900000000, 0.0001049500000000 ] - [ -0.0017734800000000, 0.0010370500000000, 0.0004801900000000 ] - [ 0.0329813900000000, 0.0620902300000000, -0.0871224400000000 ] - [ 0.0000116400000000, -0.0006355800000000, -0.0000573800000000 ] - [ 0.0000541100000000, 0.0000906200000000, 0.0000586900000000 ] - [ 0.0002312700000000, 0.0000490500000000, 0.0005046500000000 ] - [ 0.0006343500000000, -0.0003081800000000, 0.0000046500000000 ] - [ -0.0000180300000000, -0.0002138300000000, -0.0003058100000000 ] - [ 0.0001973400000000, -0.0005223000000000, -0.0004016600000000 ] - [ 0.0001239700000000, 0.0004866700000000, 0.0003699700000000 ] - [ 0.0258842700000000, 0.2518235200000000, 0.0119008500000000 ] - [ 0.0002463800000000, -0.0012249000000000, 0.0003889700000000 ] - [ -0.0000370900000000, -0.0004952000000000, 0.0000233300000000 ] - [ 0.0001833300000000, 0.0008817700000000, -0.0000443500000000 ] - [ 0.0004629500000000, 0.0017725700000000, -0.0002873000000000 ] - [ 0.0030985500000000, -0.0057604600000000, 0.0024709900000000 ] - [ 0.0002382500000000, -0.0007606100000000, -0.0001859200000000 ] - [ 0.0000779700000000, 0.0008191100000000, 0.0004578500000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0067616000000000, -0.0256358700000000, 0.0017194200000000 ] - [ 0.0009289300000000, 0.0014652400000000, -0.0018138400000000 ] - [ 0.0015340300000000, 0.0026398800000000, -0.0011483700000000 ] - [ -0.0006067500000000, -0.0003076300000000, 0.0005449200000000 ] - [ 0.0003691700000000, -0.0005858000000000, 0.0026410600000000 ] - [ -0.0074651600000000, 0.0103132100000000, 0.0001469100000000 ] - [ -0.0002952400000000, 0.0005682900000000, -0.0011932600000000 ] - [ 0.0008975400000000, -0.0019575100000000, 0.0004797500000000 ] - [ 0.0203762100000000, -0.0083512400000000, -0.0036796300000000 ] - [ -0.0007164000000000, 0.0030902900000000, 0.0005834300000000 ] - [ -0.0004330300000000, 0.0018152900000000, 0.0008874300000000 ] - [ -0.0009552300000000, -0.0029611400000000, -0.0022636200000000 ] - [ -0.0032573900000000, -0.0074849400000000, -0.0036985700000000 ] - [ 0.0095748200000000, 0.0067737100000000, 0.0048752200000000 ] - [ 0.0000134900000000, 0.0015530800000000, 0.0002188600000000 ] - [ -0.0006500700000000, -0.0017261600000000, -0.0031267500000000 ] - [ -0.0034501200000000, 0.0052073700000000, 0.0003969800000000 ] - [ -0.0000167800000000, -0.0022593200000000, 0.0003534700000000 ] - [ -0.0001021900000000, -0.0015989700000000, 0.0000605800000000 ] - [ 0.0003547700000000, 0.0015058300000000, 0.0001589600000000 ] - [ -0.0002514400000000, 0.0029950300000000, -0.0005450200000000 ] - [ -0.0012730200000000, -0.0040447900000000, -0.0002507400000000 ] - [ 0.0001455300000000, -0.0010993000000000, 0.0001379400000000 ] - [ 0.0000828600000000, 0.0017314500000000, 0.0004876700000000 ] - [ -0.0038711100000000, -0.0008719300000000, 0.0040396600000000 ] - [ 0.0004433600000000, -0.0006108400000000, -0.0003285900000000 ] - [ 0.0012433300000000, -0.0001571400000000, -0.0012174400000000 ] - [ -0.0013568700000000, 0.0003184500000000, 0.0036151200000000 ] - [ 0.0001657700000000, 0.0004916900000000, 0.0014351800000000 ] - [ -0.0016980400000000, 0.0004966600000000, -0.0019141600000000 ] - [ 0.0001554000000000, -0.0005534900000000, -0.0003631000000000 ] - [ 0.0021605500000000, -0.0008043800000000, 0.0019486500000000 ] - [ -0.0314836300000000, -0.0429729600000000, 0.0189228200000000 ] - [ 0.0000573000000000, -0.0014675700000000, -0.0002895200000000 ] - [ -0.0004448800000000, -0.0002754700000000, -0.0003136800000000 ] - [ 0.0000939800000000, 0.0005423200000000, 0.0005644400000000 ] - [ 0.0009510600000000, 0.0015100000000000, 0.0001496600000000 ] - [ -0.0000482200000000, -0.0260137800000000, -0.0057599200000000 ] - [ 0.0000876700000000, -0.0010366100000000, -0.0001003600000000 ] - [ -0.0000404700000000, 0.0007834500000000, 0.0006368700000000 ] - [ -0.0044409900000000, -0.0008382100000000, -0.0023305600000000 ] - [ 0.0014496800000000, -0.0019011500000000, -0.0011527900000000 ] - [ 0.0001015700000000, -0.0004350300000000, 0.0000913000000000 ] - [ -0.0001953800000000, 0.0006078300000000, 0.0006866600000000 ] - [ 0.0131627400000000, -0.0020986700000000, 0.0084357800000000 ] - [ -0.0042453600000000, -0.0026624300000000, -0.0001654100000000 ] - [ -0.0000482900000000, -0.0003746700000000, 0.0003980700000000 ] - [ -0.0001100500000000, 0.0000870500000000, 0.0011811100000000 ] - [ 0.0009163400000000, 0.0028864600000000, -0.0022203900000000 ] - [ -0.0002839400000000, -0.0004441700000000, 0.0003651200000000 ] - [ -0.0012598600000000, -0.0014532400000000, 0.0004470500000000 ] - [ -0.0002417800000000, -0.0009845800000000, -0.0022622800000000 ] - [ -0.0001137300000000, 0.0002123600000000, 0.0000386300000000 ] - [ 0.0005009500000000, -0.0025436800000000, 0.0012999300000000 ] - [ -0.0003271800000000, -0.0009390500000000, 0.0009713200000000 ] - [ -0.0015380500000000, 0.0016062500000000, -0.0003289300000000 ] - [ 0.0692662800000000, 0.4356723600000000, -0.0983740800000000 ] - [ -0.0002512400000000, -0.0014544500000000, 0.0003591600000000 ] - [ 0.0000053500000000, -0.0004163000000000, 0.0000529800000000 ] - [ 0.0001966500000000, 0.0005326200000000, 0.0001051000000000 ] - [ 0.0006852400000000, 0.0008477700000000, -0.0006810700000000 ] - [ 0.0013470400000000, -0.0068128300000000, 0.0005936700000000 ] - [ -0.0000012200000000, -0.0007896200000000, 0.0000467400000000 ] - [ -0.0001764100000000, 0.0009551100000000, 0.0002710000000000 ] - [ -0.0000693300000000, 0.0004789200000000, 0.0001209400000000 ] - [ -0.0000182000000000, 0.0001645700000000, -0.0000195700000000 ] - [ 0.0009455300000000, 0.0012460500000000, -0.0008718900000000 ] - [ -0.0003006900000000, 0.0011067000000000, 0.0007934600000000 ] - [ 0.0001612500000000, -0.0000700700000000, -0.0000953200000000 ] - [ -0.0001643600000000, 0.0000093400000000, -0.0005283400000000 ] - [ 0.0001757900000000, 0.0014313500000000, -0.0014770800000000 ] - [ 0.0011419300000000, -0.0014784600000000, 0.0013425100000000 ] - [ 0.0004375800000000, -0.0013157100000000, 0.0000962400000000 ] - [ 0.0001437300000000, 0.0001698200000000, -0.0001209400000000 ] - [ 0.0013701300000000, 0.0009106800000000, 0.0004553500000000 ] - [ 0.0012679100000000, -0.0004274400000000, 0.0003988500000000 ] - [ 0.0003202400000000, -0.0002838100000000, 0.0001114400000000 ] - [ 0.0006523100000000, 0.0010811000000000, -0.0003842400000000 ] - [ 0.0004301200000000, 0.0005378800000000, -0.0001324000000000 ] - [ 0.0015295300000000, -0.0008817800000000, -0.0004508600000000 ] - [ -0.0337934100000000, -0.0642431700000000, 0.0884656300000000 ] - [ -0.0000021200000000, 0.0001156200000000, 0.0002372900000000 ] - [ -0.0000652000000000, 0.0004267900000000, 0.0001203700000000 ] - [ -0.0002405600000000, -0.0005682800000000, -0.0006835100000000 ] - [ -0.0006571100000000, -0.0002088600000000, 0.0001742600000000 ] - [ 0.0000070600000000, 0.0007326900000000, 0.0001258400000000 ] - [ -0.0001856700000000, 0.0000015800000000, 0.0002190400000000 ] - [ -0.0001128500000000, 0.0000299600000000, -0.0001921100000000 ] - [ -0.0310036100000000, -0.2738290200000000, -0.0100794300000000 ] - [ -0.0001484700000000, 0.0010912600000000, -0.0000398000000000 ] - [ -0.0000612700000000, 0.0006258500000000, 0.0003249800000000 ] - [ -0.0002824900000000, -0.0010193600000000, -0.0003057200000000 ] - [ -0.0005619400000000, -0.0019120600000000, 0.0006381700000000 ] - [ -0.0031743100000000, 0.0058559000000000, -0.0027971600000000 ] - [ -0.0001399400000000, 0.0006274700000000, -0.0001631300000000 ] - [ 0.0000187400000000, -0.0006896500000000, -0.0001094100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0143902300000000, 0.0044829200000000, 0.0220068200000000 ] - [ 0.0010727400000000, 0.0018326200000000, 0.0019052900000000 ] - [ 0.0004902400000000, 0.0005951800000000, -0.0007443000000000 ] - [ 0.0004854800000000, -0.0009189100000000, -0.0030032800000000 ] - [ 0.0001952900000000, -0.0013542600000000, 0.0012080900000000 ] - [ -0.0016710600000000, 0.0015731300000000, 0.0011236900000000 ] - [ -0.0004754100000000, 0.0004719200000000, -0.0023011800000000 ] - [ -0.0006380100000000, -0.0008100800000000, -0.0016345600000000 ] - [ 0.0040016900000000, 0.0021309300000000, 0.0006375700000000 ] - [ 0.0006237700000000, -0.0001434600000000, -0.0001122500000000 ] - [ 0.0010928000000000, -0.0008348700000000, -0.0003442300000000 ] - [ -0.0013642400000000, -0.0019297100000000, -0.0061115900000000 ] - [ -0.0031840900000000, -0.0014213700000000, -0.0026892400000000 ] - [ -0.0015417700000000, -0.0004093100000000, 0.0023785800000000 ] - [ -0.0003664000000000, -0.0001371300000000, -0.0005499400000000 ] - [ -0.0005907700000000, 0.0023567100000000, -0.0017788800000000 ] - [ -0.0056346200000000, -0.0014362400000000, -0.0002117800000000 ] - [ -0.0000864100000000, -0.0004816200000000, -0.0002459300000000 ] - [ -0.0001855500000000, 0.0002316700000000, 0.0002146700000000 ] - [ -0.0000841800000000, 0.0006738600000000, 0.0011977600000000 ] - [ 0.0014262100000000, 0.0008624300000000, -0.0000613800000000 ] - [ 0.0002276100000000, -0.0000642400000000, -0.0004192800000000 ] - [ -0.0000554700000000, -0.0000235500000000, 0.0004777500000000 ] - [ 0.0017468200000000, -0.0008969000000000, 0.0018608900000000 ] - [ -0.0004025500000000, -0.0004657300000000, 0.0006734000000000 ] - [ -0.0001453800000000, 0.0001737100000000, 0.0001578500000000 ] - [ -0.0009969500000000, 0.0010352600000000, -0.0004078200000000 ] - [ -0.0028803900000000, -0.0020880800000000, 0.0056597100000000 ] - [ -0.0001173200000000, -0.0003380000000000, 0.0011440800000000 ] - [ 0.0003742400000000, 0.0009129200000000, -0.0000900800000000 ] - [ 0.0002575200000000, 0.0002453900000000, 0.0001275600000000 ] - [ 0.0006643700000000, -0.0008435500000000, -0.0000347400000000 ] - [ -0.0060161200000000, -0.0143441800000000, -0.0026791900000000 ] - [ -0.0001551600000000, -0.0003806600000000, -0.0002343700000000 ] - [ -0.0006724200000000, 0.0002160700000000, 0.0002938600000000 ] - [ 0.0007235600000000, -0.0002039500000000, 0.0016213500000000 ] - [ 0.0004392200000000, -0.0000742800000000, -0.0002748500000000 ] - [ 0.0001677600000000, 0.0022911800000000, -0.0023509200000000 ] - [ 0.0003164600000000, 0.0001018100000000, 0.0006073900000000 ] - [ 0.0005576800000000, -0.0001722200000000, 0.0003694900000000 ] - [ -0.0015123200000000, -0.0005388500000000, -0.0017036900000000 ] - [ -0.0001782800000000, 0.0008625400000000, -0.0008423800000000 ] - [ -0.0016158100000000, 0.0018750400000000, 0.0020075700000000 ] - [ -0.0005381400000000, 0.0002247100000000, 0.0023921500000000 ] - [ 0.0083995700000000, -0.0048143100000000, 0.0020621100000000 ] - [ 0.0002405500000000, -0.0005377900000000, -0.0020209600000000 ] - [ 0.0000288000000000, 0.0001495500000000, 0.0005226800000000 ] - [ -0.0002510300000000, -0.0003725200000000, 0.0011822600000000 ] - [ -0.0086190200000000, 0.0076735800000000, 0.0207422600000000 ] - [ -0.0005548800000000, -0.0005233000000000, 0.0004702300000000 ] - [ -0.0001479500000000, -0.0002356200000000, 0.0000828400000000 ] - [ 0.0001819700000000, 0.0030507000000000, 0.0024830300000000 ] - [ -0.0000881700000000, 0.0002659600000000, 0.0005192000000000 ] - [ 0.0001237400000000, -0.0002437700000000, 0.0001981900000000 ] - [ -0.0001472800000000, -0.0007208800000000, 0.0003307100000000 ] - [ -0.0005540600000000, 0.0005234900000000, -0.0001261100000000 ] - [ 0.1916300900000000, 0.0916128600000000, -0.4215209800000000 ] - [ -0.0000247300000000, -0.0005369200000000, -0.0002672300000000 ] - [ 0.0000285700000000, 0.0002316900000000, 0.0002976500000000 ] - [ 0.0003801400000000, -0.0000763500000000, 0.0010132500000000 ] - [ -0.0006731500000000, 0.0004955400000000, -0.0004106200000000 ] - [ 0.0000966300000000, -0.0004045700000000, -0.0004624800000000 ] - [ -0.0000114000000000, -0.0001320900000000, 0.0004253600000000 ] - [ -0.0001770400000000, 0.0004453300000000, 0.0005286700000000 ] - [ 0.0029470900000000, -0.0045481500000000, -0.0016846700000000 ] - [ 0.0000335500000000, 0.0001679300000000, -0.0002819900000000 ] - [ 0.0002394700000000, 0.0001608200000000, 0.0000342900000000 ] - [ 0.0005605800000000, -0.0020187900000000, 0.0006936000000000 ] - [ 0.0002795000000000, -0.0001799800000000, -0.0002926900000000 ] - [ 0.0000036500000000, -0.0000406100000000, -0.0002856400000000 ] - [ 0.0003406900000000, 0.0010984800000000, -0.0005563500000000 ] - [ 0.0000751200000000, -0.0004576300000000, 0.0007797000000000 ] - [ -0.0028102600000000, 0.0009198200000000, -0.0025480700000000 ] - [ 0.0001902200000000, 0.0000749000000000, -0.0001016000000000 ] - [ 0.0001637800000000, 0.0001863900000000, 0.0000989600000000 ] - [ -0.0011243100000000, -0.0007240800000000, -0.0004937800000000 ] - [ 0.0003636500000000, -0.0002154900000000, -0.0000532800000000 ] - [ 0.0001595400000000, 0.0001859500000000, -0.0001296600000000 ] - [ -0.0000423300000000, 0.0003102000000000, 0.0001385100000000 ] - [ 0.0008735800000000, -0.0004852400000000, -0.0001682300000000 ] - [ -0.1421810100000000, -0.0589765700000000, 0.3375346100000000 ] - [ -0.0000179500000000, -0.0001539200000000, 0.0005358000000000 ] - [ 0.0000264600000000, 0.0002757300000000, -0.0001431100000000 ] - [ 0.0000577500000000, -0.0000785000000000, -0.0005659900000000 ] - [ 0.0003149400000000, -0.0004804800000000, 0.0007885100000000 ] - [ -0.0000085200000000, 0.0003980300000000, 0.0002791700000000 ] - [ -0.0000771100000000, -0.0003642700000000, -0.0003866100000000 ] - [ 0.0000430400000000, 0.0001739600000000, -0.0003409300000000 ] - [ -0.0199849100000000, -0.0224629800000000, 0.0423985800000000 ] - [ 0.0000961700000000, 0.0000496100000000, 0.0002234500000000 ] - [ 0.0000166300000000, -0.0000939100000000, 0.0000197900000000 ] - [ -0.0002304500000000, -0.0005138700000000, -0.0008743600000000 ] - [ 0.0001978000000000, -0.0004119600000000, 0.0005240200000000 ] - [ 0.0001660400000000, -0.0001696900000000, -0.0000849400000000 ] - [ 0.0001175100000000, -0.0002188100000000, -0.0003088600000000 ] - [ -0.0000156800000000, -0.0000963400000000, -0.0000379200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0138281600000000, -0.0039059600000000, -0.0222950100000000 ] - [ -0.0012847000000000, -0.0020501700000000, -0.0017461800000000 ] - [ -0.0003053800000000, -0.0004104300000000, 0.0009089600000000 ] - [ -0.0002904000000000, 0.0007314300000000, 0.0028885900000000 ] - [ -0.0000025900000000, 0.0011707300000000, -0.0010875300000000 ] - [ 0.0019553800000000, -0.0014368600000000, -0.0012876700000000 ] - [ 0.0002822800000000, -0.0006858400000000, 0.0021693500000000 ] - [ 0.0004327700000000, 0.0010171900000000, 0.0017887700000000 ] - [ -0.0039323100000000, -0.0018421400000000, -0.0001320000000000 ] - [ -0.0003762300000000, -0.0001100000000000, -0.0003713900000000 ] - [ -0.0013479200000000, 0.0010738900000000, -0.0001258200000000 ] - [ 0.0010802700000000, 0.0016565800000000, 0.0066187700000000 ] - [ 0.0029627400000000, 0.0011627700000000, 0.0022139900000000 ] - [ 0.0012886600000000, 0.0006334600000000, -0.0019396200000000 ] - [ 0.0006317400000000, -0.0001173400000000, 0.0010358700000000 ] - [ 0.0008461500000000, -0.0020929100000000, 0.0013191600000000 ] - [ 0.0056760700000000, 0.0013788400000000, 0.0001329800000000 ] - [ 0.0000850200000000, 0.0005288200000000, 0.0003016600000000 ] - [ 0.0001906400000000, -0.0002616000000000, -0.0001640300000000 ] - [ 0.0000931800000000, -0.0006378800000000, -0.0012648800000000 ] - [ -0.0014442300000000, -0.0008357100000000, 0.0001223700000000 ] - [ -0.0002270800000000, 0.0000392800000000, 0.0003669300000000 ] - [ 0.0000486000000000, 0.0000692900000000, -0.0005363500000000 ] - [ -0.0017466000000000, 0.0008504600000000, -0.0017991200000000 ] - [ 0.0006863100000000, 0.0006801200000000, -0.0006207200000000 ] - [ 0.0003986900000000, -0.0003807600000000, -0.0002474900000000 ] - [ 0.0007478100000000, -0.0008363600000000, 0.0003180200000000 ] - [ 0.0026492200000000, 0.0019023700000000, -0.0055724800000000 ] - [ -0.0001348400000000, 0.0001374600000000, -0.0012390100000000 ] - [ -0.0006234600000000, -0.0007123900000000, 0.0001843700000000 ] - [ -0.0000105900000000, -0.0004523800000000, -0.0000359100000000 ] - [ -0.0004320300000000, 0.0010419200000000, -0.0000656200000000 ] - [ 0.0065733000000000, 0.0151385400000000, 0.0025270000000000 ] - [ 0.0004905900000000, -0.0000698200000000, 0.0002099100000000 ] - [ 0.0003469400000000, 0.0002406000000000, -0.0003259600000000 ] - [ -0.0010560100000000, -0.0002473600000000, -0.0016037300000000 ] - [ -0.0007789100000000, -0.0003780400000000, 0.0002468700000000 ] - [ -0.0005098200000000, -0.0018349900000000, 0.0024199400000000 ] - [ 0.0000094300000000, -0.0005590300000000, -0.0005847900000000 ] - [ -0.0002193300000000, 0.0006207400000000, -0.0004043700000000 ] - [ 0.0014012100000000, 0.0002208800000000, 0.0013233200000000 ] - [ 0.0000206300000000, -0.0005476400000000, 0.0012705800000000 ] - [ 0.0017582200000000, -0.0021886000000000, -0.0016065300000000 ] - [ 0.0006967700000000, 0.0001026700000000, -0.0028060600000000 ] - [ -0.0083172500000000, 0.0051675800000000, -0.0016119100000000 ] - [ -0.0000737100000000, 0.0002232700000000, 0.0016339000000000 ] - [ -0.0001814800000000, 0.0001755600000000, -0.0009407700000000 ] - [ 0.0000977800000000, 0.0000437500000000, -0.0007869200000000 ] - [ 0.0084488700000000, -0.0075370100000000, -0.0205686900000000 ] - [ 0.0005432200000000, 0.0004954100000000, -0.0002276200000000 ] - [ 0.0001681500000000, 0.0002728200000000, 0.0001587800000000 ] - [ -0.0001750300000000, -0.0031356400000000, -0.0027703600000000 ] - [ 0.0001024800000000, -0.0002994900000000, -0.0002783400000000 ] - [ -0.0001185800000000, 0.0002904000000000, -0.0004626000000000 ] - [ 0.0001323600000000, 0.0006994800000000, -0.0005786500000000 ] - [ 0.0005589600000000, -0.0005052800000000, 0.0003723000000000 ] - [ -0.2052719500000000, -0.1009270800000000, 0.4428694300000000 ] - [ -0.0001712900000000, 0.0001344000000000, 0.0003163500000000 ] - [ 0.0001702200000000, 0.0001774600000000, -0.0002523500000000 ] - [ -0.0001873000000000, -0.0003376200000000, -0.0010715400000000 ] - [ 0.0008866300000000, -0.0009151000000000, 0.0004651800000000 ] - [ 0.0000974900000000, 0.0008436200000000, 0.0004205800000000 ] - [ -0.0001856800000000, -0.0002731700000000, -0.0004773100000000 ] - [ -0.0000190300000000, -0.0000421700000000, -0.0004847800000000 ] - [ -0.0031325000000000, 0.0044756100000000, 0.0015989200000000 ] - [ -0.0002148200000000, -0.0001038400000000, 0.0004028200000000 ] - [ -0.0000659700000000, -0.0002349100000000, 0.0000917500000000 ] - [ -0.0003821000000000, 0.0021201200000000, -0.0008262100000000 ] - [ -0.0001010200000000, 0.0002477000000000, 0.0004165300000000 ] - [ 0.0001834300000000, -0.0000205800000000, 0.0001738600000000 ] - [ -0.0005079500000000, -0.0010471300000000, 0.0004382600000000 ] - [ -0.0002627500000000, 0.0004003400000000, -0.0006705800000000 ] - [ 0.0025578200000000, -0.0007541400000000, 0.0025403400000000 ] - [ -0.0004331800000000, -0.0002339700000000, 0.0001320400000000 ] - [ 0.0000737900000000, -0.0000325500000000, -0.0000714100000000 ] - [ 0.0013894900000000, 0.0005843600000000, 0.0004719700000000 ] - [ -0.0001260100000000, 0.0000603500000000, 0.0000833300000000 ] - [ 0.0000776500000000, -0.0000369200000000, 0.0001044300000000 ] - [ -0.0002061700000000, -0.0004757300000000, -0.0001673900000000 ] - [ -0.0011390100000000, 0.0006534300000000, 0.0002023400000000 ] - [ 0.1555607100000000, 0.0665788200000000, -0.3586971000000000 ] - [ 0.0000284100000000, -0.0003674100000000, -0.0003589400000000 ] - [ -0.0000383600000000, 0.0002427600000000, 0.0003249400000000 ] - [ -0.0000659000000000, -0.0004362900000000, 0.0003934700000000 ] - [ -0.0003330000000000, -0.0000331100000000, -0.0006190600000000 ] - [ -0.0000029900000000, 0.0001166800000000, -0.0004672700000000 ] - [ 0.0000888100000000, -0.0001562800000000, 0.0002072500000000 ] - [ -0.0000307400000000, 0.0003453900000000, 0.0005236300000000 ] - [ 0.0205693000000000, 0.0244363900000000, -0.0433555400000000 ] - [ 0.0000015800000000, -0.0001854000000000, 0.0001246500000000 ] - [ -0.0001153900000000, 0.0002250100000000, 0.0003293500000000 ] - [ 0.0001345500000000, 0.0003878500000000, 0.0005287800000000 ] - [ -0.0003051400000000, 0.0002817000000000, -0.0001776600000000 ] - [ -0.0002600900000000, 0.0002885700000000, -0.0002582800000000 ] - [ -0.0000188500000000, 0.0000850400000000, -0.0000390800000000 ] - [ 0.0001132300000000, 0.0002331200000000, 0.0003900400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0104594800000000, 0.0076816700000000, -0.0060408200000000 ] - [ 0.0008747800000000, 0.0003689800000000, -0.0005933500000000 ] - [ 0.0014145100000000, -0.0023039700000000, 0.0005174100000000 ] - [ -0.0002545400000000, -0.0010222900000000, 0.0002630900000000 ] - [ 0.0005244500000000, -0.0004000200000000, -0.0006008000000000 ] - [ -0.0000167900000000, -0.0006055300000000, 0.0000206300000000 ] - [ -0.0062708700000000, 0.0009185400000000, -0.0082718300000000 ] - [ 0.0046205100000000, 0.0012915500000000, 0.0011512200000000 ] - [ -0.0024727600000000, -0.0024679500000000, 0.0001754800000000 ] - [ 0.0006041000000000, -0.0002803000000000, -0.0007628400000000 ] - [ 0.0148499800000000, -0.0131253900000000, 0.0122591500000000 ] - [ 0.0018406200000000, -0.0001839600000000, 0.0014288200000000 ] - [ -0.0000521600000000, 0.0006825500000000, -0.0021141700000000 ] - [ 0.0017263200000000, 0.0022755400000000, -0.0019506900000000 ] - [ -0.0007143000000000, -0.0029442600000000, -0.0003477200000000 ] - [ 0.0018144300000000, -0.0026449800000000, 0.0004708500000000 ] - [ 0.0039135500000000, 0.0007991300000000, 0.0007482300000000 ] - [ -0.0001145300000000, 0.0000219700000000, 0.0002783700000000 ] - [ -0.0014147900000000, 0.0047946200000000, -0.0014075700000000 ] - [ -0.0002681200000000, 0.0001550500000000, -0.0002236900000000 ] - [ 0.0000641200000000, -0.0003635100000000, 0.0005079800000000 ] - [ -0.0002177200000000, -0.0008010500000000, 0.0001187600000000 ] - [ -0.0006615200000000, 0.0031888700000000, 0.0022116900000000 ] - [ -0.0020026100000000, 0.0015685200000000, 0.0001764000000000 ] - [ 0.0008349900000000, 0.0012164700000000, -0.0007103600000000 ] - [ 0.0000730400000000, 0.0000488400000000, 0.0001349700000000 ] - [ 0.0006472500000000, -0.0005448800000000, -0.0047505200000000 ] - [ -0.0005977200000000, -0.0004282800000000, 0.0001839000000000 ] - [ -0.0004209500000000, -0.0011011300000000, 0.0020006900000000 ] - [ -0.0026932000000000, -0.0011795000000000, 0.0007361800000000 ] - [ -0.0000146600000000, 0.0007713500000000, 0.0008154800000000 ] - [ -0.0001250900000000, 0.0007042200000000, -0.0000712100000000 ] - [ 0.0008639000000000, 0.0015707300000000, 0.0003009700000000 ] - [ -0.0001202800000000, -0.0001072400000000, 0.0000973500000000 ] - [ -0.0041902200000000, 0.0001910700000000, -0.0006976900000000 ] - [ 0.0008710700000000, -0.0010549700000000, -0.0019626000000000 ] - [ -0.0006755300000000, -0.0004148200000000, 0.0004317100000000 ] - [ -0.0002363200000000, -0.0018999700000000, 0.0015438000000000 ] - [ 0.0009047700000000, 0.0005508300000000, 0.0000166800000000 ] - [ -0.0011072600000000, 0.0006199000000000, -0.0005248900000000 ] - [ 0.0003285100000000, 0.0003171900000000, 0.0000878100000000 ] - [ -0.0002728500000000, 0.0003228900000000, 0.0006210700000000 ] - [ -0.0015144100000000, 0.0135105500000000, 0.0071428700000000 ] - [ -0.0011152700000000, -0.0002481100000000, -0.0003294000000000 ] - [ 0.0009099600000000, -0.0002813400000000, 0.0010769100000000 ] - [ -0.0006759200000000, -0.0001807900000000, 0.0005361400000000 ] - [ -0.0003176100000000, 0.0009952000000000, -0.0000971300000000 ] - [ 0.0000215000000000, 0.0005585500000000, -0.0001821700000000 ] - [ 0.0700930500000000, -0.0471839900000000, -0.0400290700000000 ] - [ -0.0007919900000000, -0.0004443400000000, 0.0002674400000000 ] - [ -0.0005573100000000, 0.0003730600000000, -0.0003882300000000 ] - [ 0.0001649000000000, 0.0002695300000000, 0.0000786000000000 ] - [ -0.0003767500000000, 0.0001517700000000, 0.0003848600000000 ] - [ 0.0009495300000000, 0.0006409500000000, -0.0005006600000000 ] - [ 0.0004849900000000, -0.0002272700000000, 0.0002597200000000 ] - [ -0.0005403000000000, -0.0003990600000000, -0.0004212100000000 ] - [ -0.0014238900000000, 0.0001842700000000, 0.0029810200000000 ] - [ -0.0005004000000000, -0.0001314300000000, -0.0000986300000000 ] - [ -0.0005063300000000, 0.0010558300000000, 0.0001779100000000 ] - [ 0.0008840900000000, 0.0001879700000000, -0.0004870600000000 ] - [ -0.0001267100000000, -0.0002735600000000, 0.0002132800000000 ] - [ 0.0005495700000000, -0.0000516900000000, 0.0000637400000000 ] - [ 0.0018619500000000, 0.0000546100000000, 0.0003957900000000 ] - [ -0.0019447100000000, -0.0010212900000000, -0.0001422200000000 ] - [ -0.0792881600000000, 0.0514585600000000, 0.0535748600000000 ] - [ 0.0004291000000000, 0.0004787400000000, 0.0002593300000000 ] - [ -0.0000770100000000, -0.0003333400000000, 0.0002799000000000 ] - [ 0.0000809700000000, -0.0000975500000000, -0.0001995100000000 ] - [ 0.0003620000000000, -0.0001949900000000, -0.0001795500000000 ] - [ -0.0001118000000000, -0.0004160600000000, -0.0002254600000000 ] - [ -0.0001893600000000, 0.0001341500000000, -0.0002683800000000 ] - [ 0.0003645500000000, -0.0002174400000000, 0.0002340400000000 ] - [ 0.0122294500000000, -0.0155851200000000, -0.0215639900000000 ] - [ 0.0005806500000000, 0.0000966000000000, -0.0003455300000000 ] - [ 0.0006602000000000, 0.0002194100000000, 0.0001119000000000 ] - [ -0.0001568300000000, -0.0001173400000000, -0.0000540700000000 ] - [ 0.0004905700000000, -0.0001867800000000, 0.0000676900000000 ] - [ -0.0012366200000000, -0.0006607200000000, 0.0004371300000000 ] - [ -0.0002964000000000, -0.0000564300000000, -0.0000958900000000 ] - [ -0.0003590200000000, 0.0007592700000000, 0.0006120900000000 ] - [ -0.0000463600000000, 0.0009245200000000, -0.0001629500000000 ] - [ 0.0003816400000000, -0.0004588100000000, 0.0005868800000000 ] - [ 0.0001390200000000, 0.0001769300000000, -0.0000202100000000 ] - [ -0.0007149400000000, -0.0003551300000000, 0.0003334000000000 ] - [ 0.0001324800000000, -0.0003037800000000, 0.0000167700000000 ] - [ -0.0001232200000000, 0.0001737100000000, -0.0002722400000000 ] - [ -0.0003326800000000, 0.0008038400000000, 0.0006108000000000 ] - [ 0.0008742000000000, 0.0008230500000000, -0.0006068000000000 ] - [ -0.0000459900000000, -0.0011606000000000, -0.0007218600000000 ] - [ 0.0001697800000000, -0.0002998800000000, 0.0001449500000000 ] - [ 0.0006974100000000, -0.0010252000000000, -0.0000958100000000 ] - [ -0.0013042700000000, -0.0003852400000000, 0.0002848800000000 ] - [ 0.0001312700000000, 0.0002031900000000, 0.0000767300000000 ] - [ -0.0007201500000000, 0.0008568100000000, -0.0002327700000000 ] - [ -0.0001656000000000, -0.0001891400000000, -0.0003214000000000 ] - [ 0.0005205400000000, 0.0012089100000000, 0.0005646400000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0103953600000000, -0.0075165500000000, 0.0060692300000000 ] - [ -0.0010816000000000, -0.0005751200000000, 0.0007494000000000 ] - [ -0.0012177600000000, 0.0025277500000000, -0.0003772600000000 ] - [ 0.0004478200000000, 0.0008318900000000, -0.0004179200000000 ] - [ -0.0003261600000000, 0.0002009500000000, 0.0007572100000000 ] - [ 0.0002122000000000, 0.0008218200000000, -0.0001680600000000 ] - [ 0.0061197000000000, -0.0011480100000000, 0.0082135500000000 ] - [ -0.0048418400000000, -0.0011062800000000, -0.0010149100000000 ] - [ 0.0027664500000000, 0.0027346000000000, 0.0003129800000000 ] - [ -0.0003548100000000, 0.0000352300000000, 0.0002937400000000 ] - [ -0.0152603500000000, 0.0135800800000000, -0.0128603000000000 ] - [ -0.0020870100000000, -0.0000814600000000, -0.0009353900000000 ] - [ -0.0002010200000000, -0.0009413600000000, 0.0016595800000000 ] - [ -0.0020223200000000, -0.0020380000000000, 0.0024008200000000 ] - [ 0.0009787100000000, 0.0027294400000000, 0.0008290300000000 ] - [ -0.0015885100000000, 0.0029122100000000, -0.0009634700000000 ] - [ -0.0039269700000000, -0.0008349300000000, -0.0007969100000000 ] - [ 0.0001121000000000, 0.0000175100000000, -0.0002254100000000 ] - [ 0.0014321000000000, -0.0048642500000000, 0.0014750900000000 ] - [ 0.0002736100000000, -0.0001071000000000, 0.0001684000000000 ] - [ -0.0000632300000000, 0.0004080600000000, -0.0004571000000000 ] - [ 0.0002266200000000, 0.0007585600000000, -0.0001708000000000 ] - [ 0.0006706800000000, -0.0031895300000000, -0.0022939500000000 ] - [ 0.0020370600000000, -0.0015978300000000, -0.0000913800000000 ] - [ -0.0005975100000000, -0.0010276000000000, 0.0008070400000000 ] - [ 0.0001765600000000, -0.0002531300000000, -0.0002281100000000 ] - [ -0.0009344400000000, 0.0007658100000000, 0.0046940700000000 ] - [ 0.0003519900000000, 0.0002304300000000, -0.0000976900000000 ] - [ 0.0001774500000000, 0.0009104500000000, -0.0021147200000000 ] - [ 0.0024422700000000, 0.0013788100000000, -0.0006203000000000 ] - [ 0.0002640300000000, -0.0009812100000000, -0.0007272500000000 ] - [ 0.0003805100000000, -0.0005072700000000, -0.0000152600000000 ] - [ -0.0005466300000000, -0.0011374400000000, -0.0002764000000000 ] - [ 0.0004522200000000, -0.0003472900000000, -0.0001277500000000 ] - [ 0.0038626900000000, 0.0002539000000000, 0.0006692600000000 ] - [ -0.0012029600000000, 0.0006227700000000, 0.0019700900000000 ] - [ 0.0003487600000000, -0.0000347600000000, -0.0004658100000000 ] - [ -0.0000744600000000, 0.0023891200000000, -0.0015306200000000 ] - [ -0.0005784600000000, -0.0010194000000000, 0.0000106000000000 ] - [ 0.0014446300000000, -0.0001659600000000, 0.0005010200000000 ] - [ -0.0004882000000000, -0.0006442600000000, -0.0005033500000000 ] - [ 0.0001255800000000, -0.0000049600000000, -0.0002180300000000 ] - [ 0.0015317600000000, -0.0141015200000000, -0.0070154200000000 ] - [ 0.0012694700000000, 0.0005768000000000, -0.0000851400000000 ] - [ -0.0007684000000000, 0.0006109200000000, -0.0006823300000000 ] - [ 0.0008329100000000, -0.0001387200000000, -0.0009390600000000 ] - [ 0.0001643500000000, -0.0006793000000000, -0.0003121300000000 ] - [ -0.0001706600000000, -0.0008885900000000, 0.0005947100000000 ] - [ -0.0709057600000000, 0.0461860100000000, 0.0384474400000000 ] - [ 0.0007861900000000, 0.0004164600000000, -0.0000266200000000 ] - [ 0.0005707700000000, -0.0003489500000000, 0.0006386900000000 ] - [ -0.0001539300000000, -0.0003032200000000, -0.0003260100000000 ] - [ 0.0003886500000000, -0.0001827500000000, -0.0001432100000000 ] - [ -0.0009443800000000, -0.0006188800000000, 0.0002607900000000 ] - [ -0.0004988800000000, 0.0001982200000000, -0.0005137800000000 ] - [ 0.0005308000000000, 0.0004337700000000, 0.0006721900000000 ] - [ 0.0012446100000000, 0.0002204400000000, -0.0030974100000000 ] - [ 0.0003034200000000, -0.0002758600000000, 0.0001478800000000 ] - [ 0.0007077300000000, -0.0006567200000000, -0.0001290900000000 ] - [ -0.0006825700000000, -0.0005999900000000, 0.0004571500000000 ] - [ 0.0003287500000000, -0.0001319600000000, -0.0001672200000000 ] - [ -0.0003544800000000, 0.0004606100000000, -0.0001143300000000 ] - [ -0.0020809100000000, -0.0004729300000000, -0.0004504200000000 ] - [ 0.0017641600000000, 0.0014449400000000, 0.0001925800000000 ] - [ 0.0797941000000000, -0.0498879900000000, -0.0516900500000000 ] - [ -0.0006116000000000, -0.0004150800000000, -0.0001389800000000 ] - [ 0.0002601200000000, 0.0002723500000000, -0.0001622700000000 ] - [ 0.0000991600000000, 0.0001653000000000, 0.0000815000000000 ] - [ -0.0001826700000000, 0.0002611900000000, 0.0003014500000000 ] - [ 0.0002936700000000, 0.0003564700000000, 0.0001056400000000 ] - [ 0.0000069000000000, -0.0000731600000000, 0.0001534000000000 ] - [ -0.0005494300000000, 0.0001534000000000, -0.0001162400000000 ] - [ -0.0122461500000000, 0.0152222400000000, 0.0210897600000000 ] - [ -0.0008289200000000, -0.0002563400000000, 0.0003775400000000 ] - [ -0.0004211400000000, -0.0000619100000000, -0.0000830700000000 ] - [ 0.0004020200000000, -0.0000396600000000, 0.0000247100000000 ] - [ -0.0002491000000000, 0.0000293700000000, -0.0000376600000000 ] - [ 0.0014884100000000, 0.0008244800000000, -0.0004712200000000 ] - [ 0.0000563000000000, -0.0001004900000000, 0.0000684900000000 ] - [ 0.0001202900000000, -0.0006072600000000, -0.0005875600000000 ] - [ 0.0000523000000000, -0.0004187200000000, -0.0000226300000000 ] - [ -0.0003730700000000, -0.0000590200000000, -0.0004099000000000 ] - [ -0.0001510800000000, 0.0003433100000000, 0.0002009500000000 ] - [ 0.0007147200000000, -0.0001459400000000, -0.0005223100000000 ] - [ -0.0001461800000000, -0.0002144400000000, 0.0001645600000000 ] - [ 0.0001130800000000, 0.0003465700000000, 0.0000945300000000 ] - [ 0.0003484700000000, -0.0013175400000000, -0.0007944700000000 ] - [ -0.0008702300000000, -0.0003104700000000, 0.0007962000000000 ] - [ 0.0001505300000000, 0.0013136400000000, 0.0003818600000000 ] - [ -0.0000724400000000, 0.0001693200000000, 0.0002046200000000 ] - [ -0.0007998700000000, 0.0011659100000000, 0.0004470700000000 ] - [ 0.0011996900000000, 0.0002431700000000, -0.0006619200000000 ] - [ -0.0002318100000000, -0.0003385600000000, 0.0002736100000000 ] - [ 0.0006286100000000, -0.0007332300000000, -0.0001146700000000 ] - [ 0.0002622600000000, 0.0000691800000000, -0.0000248300000000 ] - [ -0.0004253900000000, -0.0010906000000000, -0.0002203700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0081471300000000, -0.0095437300000000, 0.0061963800000000 ] - [ -0.0008405900000000, -0.0006344600000000, 0.0005750100000000 ] - [ -0.0009491900000000, 0.0036558000000000, -0.0005661700000000 ] - [ -0.0008317900000000, 0.0019169900000000, -0.0011655300000000 ] - [ -0.0002299800000000, 0.0003877400000000, 0.0008098100000000 ] - [ 0.0001878700000000, 0.0015959000000000, -0.0002802200000000 ] - [ 0.0042770800000000, -0.0010222100000000, 0.0112155900000000 ] - [ -0.0030621600000000, -0.0039600300000000, -0.0005103600000000 ] - [ 0.0016590200000000, 0.0037011400000000, 0.0016393400000000 ] - [ -0.0002373600000000, 0.0004948700000000, 0.0002456400000000 ] - [ -0.0177614100000000, 0.0120425800000000, -0.0159485200000000 ] - [ -0.0009809100000000, -0.0013031000000000, -0.0001773900000000 ] - [ -0.0000996800000000, -0.0013138400000000, 0.0014829800000000 ] - [ -0.0011473300000000, -0.0013790000000000, -0.0005564800000000 ] - [ 0.0006819000000000, 0.0035427800000000, 0.0006967300000000 ] - [ -0.0012689400000000, 0.0039385900000000, -0.0003447600000000 ] - [ -0.0023165900000000, -0.0013657000000000, -0.0016192600000000 ] - [ 0.0000445000000000, -0.0002186600000000, -0.0001950500000000 ] - [ 0.0013162300000000, -0.0046579400000000, 0.0013284000000000 ] - [ 0.0003291000000000, 0.0004685800000000, 0.0003737700000000 ] - [ -0.0001126400000000, 0.0006286600000000, -0.0005142400000000 ] - [ 0.0001754900000000, 0.0000784000000000, 0.0001077800000000 ] - [ 0.0006535100000000, -0.0035039300000000, -0.0021864700000000 ] - [ 0.0039484800000000, -0.0023179100000000, 0.0010542500000000 ] - [ -0.0007732000000000, -0.0018702900000000, 0.0002897000000000 ] - [ 0.0002145400000000, -0.0004585500000000, -0.0001987400000000 ] - [ -0.0001179800000000, 0.0022620300000000, 0.0050732600000000 ] - [ 0.0002767300000000, 0.0003430000000000, -0.0002014900000000 ] - [ 0.0003935100000000, 0.0014348200000000, -0.0020779900000000 ] - [ 0.0007483000000000, 0.0015166700000000, 0.0010065300000000 ] - [ 0.0003494300000000, -0.0011728600000000, -0.0007294200000000 ] - [ 0.0001885900000000, -0.0008214000000000, -0.0002697700000000 ] - [ -0.0001281700000000, -0.0011595100000000, -0.0000811800000000 ] - [ 0.0003282500000000, -0.0005374200000000, -0.0001179700000000 ] - [ 0.0054084600000000, 0.0003507400000000, 0.0012569900000000 ] - [ -0.0008536600000000, 0.0024696000000000, 0.0007808600000000 ] - [ 0.0001964600000000, 0.0001688600000000, -0.0004617400000000 ] - [ -0.0000745400000000, 0.0029367500000000, -0.0005587400000000 ] - [ -0.0002912000000000, -0.0020908300000000, -0.0000936700000000 ] - [ 0.0012889100000000, -0.0008270200000000, 0.0003473600000000 ] - [ -0.0006683100000000, -0.0009269100000000, -0.0008339100000000 ] - [ 0.0002073700000000, -0.0002725800000000, -0.0001272000000000 ] - [ 0.0145285600000000, -0.0063900200000000, -0.0058554300000000 ] - [ 0.0007014900000000, 0.0011430100000000, -0.0002721500000000 ] - [ -0.0006113200000000, 0.0009498100000000, -0.0007420700000000 ] - [ 0.0003408500000000, 0.0002214800000000, -0.0002175500000000 ] - [ 0.0001994900000000, -0.0011128500000000, -0.0001501600000000 ] - [ -0.0000996900000000, -0.0013731200000000, 0.0004399800000000 ] - [ -0.0589066600000000, 0.0910016600000000, 0.0978733900000000 ] - [ 0.0007067500000000, 0.0004031900000000, -0.0001451700000000 ] - [ 0.0002783500000000, -0.0006903700000000, 0.0006293000000000 ] - [ 0.0000428300000000, -0.0004940700000000, 0.0000227800000000 ] - [ 0.0003009800000000, -0.0003068700000000, -0.0000153700000000 ] - [ -0.0009992800000000, -0.0012727900000000, 0.0002403700000000 ] - [ -0.0003064400000000, 0.0003144500000000, -0.0007867800000000 ] - [ 0.0000725400000000, 0.0010346100000000, 0.0003305100000000 ] - [ 0.0013610700000000, -0.0002940300000000, -0.0045670400000000 ] - [ 0.0002197500000000, -0.0003372000000000, 0.0001587900000000 ] - [ 0.0005929600000000, -0.0010815400000000, -0.0001754500000000 ] - [ 0.0005952800000000, -0.0012736800000000, 0.0020380200000000 ] - [ 0.0002892800000000, -0.0001021800000000, -0.0001902900000000 ] - [ -0.0002246900000000, 0.0001635500000000, -0.0000350600000000 ] - [ -0.0016868400000000, -0.0016101000000000, -0.0011031700000000 ] - [ -0.0000931900000000, 0.0016561900000000, 0.0004554600000000 ] - [ 0.0491074800000000, -0.0935084100000000, -0.0892528900000000 ] - [ -0.0005402500000000, -0.0003861500000000, -0.0000253200000000 ] - [ 0.0003940600000000, 0.0004430500000000, -0.0002467800000000 ] - [ -0.0000404700000000, 0.0003835100000000, -0.0000186600000000 ] - [ -0.0001398900000000, 0.0004014400000000, 0.0002502700000000 ] - [ 0.0004785300000000, 0.0007734100000000, 0.0003888800000000 ] - [ -0.0001944700000000, -0.0002729700000000, 0.0002264800000000 ] - [ -0.0002776900000000, -0.0002980500000000, 0.0001040800000000 ] - [ -0.0065969400000000, 0.0051586700000000, -0.0003852100000000 ] - [ -0.0007999800000000, -0.0002345100000000, 0.0004464400000000 ] - [ -0.0001289000000000, 0.0001351200000000, -0.0000280200000000 ] - [ 0.0004327300000000, -0.0000381700000000, -0.0001038600000000 ] - [ -0.0001219200000000, 0.0000359100000000, -0.0000571800000000 ] - [ 0.0013500900000000, 0.0011525600000000, -0.0005219600000000 ] - [ 0.0001175800000000, -0.0000679100000000, 0.0001420700000000 ] - [ 0.0006499600000000, -0.0006821800000000, -0.0001705800000000 ] - [ -0.0001771600000000, -0.0008025100000000, -0.0001584400000000 ] - [ -0.0003160200000000, -0.0000494600000000, -0.0004049600000000 ] - [ -0.0001139700000000, 0.0004517500000000, 0.0002319100000000 ] - [ 0.0008386500000000, 0.0020528400000000, -0.0007697900000000 ] - [ -0.0001369500000000, -0.0001873900000000, 0.0001973000000000 ] - [ 0.0000513600000000, 0.0004079700000000, 0.0000554800000000 ] - [ 0.0016683500000000, 0.0002273400000000, -0.0000789300000000 ] - [ -0.0001820100000000, -0.0006744400000000, -0.0000254500000000 ] - [ 0.0003662100000000, 0.0013804700000000, -0.0000022400000000 ] - [ -0.0000743700000000, 0.0002616000000000, 0.0001930100000000 ] - [ -0.0007648300000000, 0.0015130400000000, 0.0006074500000000 ] - [ -0.0004579900000000, -0.0010202500000000, -0.0032034000000000 ] - [ -0.0002313700000000, -0.0004471800000000, 0.0003026400000000 ] - [ 0.0004413500000000, -0.0003185100000000, -0.0002724600000000 ] - [ -0.0002422300000000, 0.0013378800000000, 0.0001272000000000 ] - [ 0.0000637600000000, -0.0002542600000000, -0.0001441200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0082523500000000, 0.0096428600000000, -0.0060871800000000 ] - [ 0.0006314500000000, 0.0004276500000000, -0.0004159600000000 ] - [ 0.0011335900000000, -0.0034261500000000, 0.0007053100000000 ] - [ 0.0010521300000000, -0.0021186400000000, 0.0010203300000000 ] - [ 0.0004226500000000, -0.0005861100000000, -0.0006502800000000 ] - [ 0.0000140300000000, -0.0013785300000000, 0.0001296800000000 ] - [ -0.0044063100000000, 0.0008116800000000, -0.0112272000000000 ] - [ 0.0028108100000000, 0.0041283600000000, 0.0006414600000000 ] - [ -0.0013695600000000, -0.0034097000000000, -0.0011738700000000 ] - [ 0.0004862900000000, -0.0007325600000000, -0.0007267900000000 ] - [ 0.0172536400000000, -0.0116515100000000, 0.0152457400000000 ] - [ 0.0007245500000000, 0.0010507600000000, 0.0006508200000000 ] - [ -0.0001566300000000, 0.0010544400000000, -0.0019294300000000 ] - [ 0.0008782700000000, 0.0015956700000000, 0.0010595600000000 ] - [ -0.0004268300000000, -0.0037612800000000, -0.0002080000000000 ] - [ 0.0015081200000000, -0.0036303100000000, -0.0001517000000000 ] - [ 0.0022683400000000, 0.0013044700000000, 0.0015575800000000 ] - [ -0.0000479500000000, 0.0002539700000000, 0.0002478600000000 ] - [ -0.0012989300000000, 0.0045943500000000, -0.0012633600000000 ] - [ -0.0003284900000000, -0.0004292900000000, -0.0004277600000000 ] - [ 0.0001162900000000, -0.0005821600000000, 0.0005610900000000 ] - [ -0.0001706500000000, -0.0001171200000000, -0.0001637600000000 ] - [ -0.0006504800000000, 0.0035057200000000, 0.0021090800000000 ] - [ -0.0038875500000000, 0.0022361500000000, -0.0009665900000000 ] - [ 0.0010179600000000, 0.0020629100000000, -0.0001830800000000 ] - [ 0.0000319500000000, 0.0002556200000000, 0.0001004200000000 ] - [ -0.0001650900000000, -0.0020002900000000, -0.0051172700000000 ] - [ -0.0005210300000000, -0.0005412000000000, 0.0002867700000000 ] - [ -0.0006339500000000, -0.0016178800000000, 0.0019487900000000 ] - [ -0.0009732100000000, -0.0012892700000000, -0.0009187500000000 ] - [ -0.0000972100000000, 0.0009605100000000, 0.0008112400000000 ] - [ 0.0000629600000000, 0.0010120900000000, 0.0001818700000000 ] - [ 0.0004478300000000, 0.0015881700000000, 0.0001063000000000 ] - [ 0.0000084700000000, 0.0000842200000000, 0.0000895400000000 ] - [ -0.0056809700000000, 0.0000981800000000, -0.0012639200000000 ] - [ 0.0005014500000000, -0.0029146700000000, -0.0007470200000000 ] - [ -0.0005209300000000, -0.0006185800000000, 0.0004261200000000 ] - [ -0.0002485800000000, -0.0024612000000000, 0.0005784200000000 ] - [ 0.0006175800000000, 0.0016286700000000, 0.0001182200000000 ] - [ -0.0009403600000000, 0.0012667200000000, -0.0003690300000000 ] - [ 0.0005074500000000, 0.0005943300000000, 0.0004183200000000 ] - [ -0.0003582600000000, 0.0005934800000000, 0.0005304200000000 ] - [ -0.0140521600000000, 0.0060243900000000, 0.0059977400000000 ] - [ -0.0005393400000000, -0.0008113800000000, -0.0001344200000000 ] - [ 0.0007527700000000, -0.0006196600000000, 0.0011336300000000 ] - [ -0.0001829300000000, -0.0005395900000000, -0.0001969800000000 ] - [ -0.0003465100000000, 0.0014268800000000, -0.0002594800000000 ] - [ -0.0000616300000000, 0.0010400000000000, -0.0000218900000000 ] - [ 0.0616588200000000, -0.0917719700000000, -0.1030722100000000 ] - [ -0.0007078900000000, -0.0004281200000000, 0.0003869300000000 ] - [ -0.0002634400000000, 0.0007147000000000, -0.0003785800000000 ] - [ -0.0000368600000000, 0.0004606300000000, -0.0002759900000000 ] - [ -0.0002858100000000, 0.0002746500000000, 0.0002565200000000 ] - [ 0.0009989100000000, 0.0012909400000000, -0.0004772900000000 ] - [ 0.0002913900000000, -0.0003415300000000, 0.0005326700000000 ] - [ -0.0000802800000000, -0.0009969000000000, -0.0000818900000000 ] - [ -0.0015373500000000, 0.0007123300000000, 0.0044564000000000 ] - [ -0.0004155500000000, -0.0000720900000000, -0.0001109700000000 ] - [ -0.0003896400000000, 0.0014785400000000, 0.0002229200000000 ] - [ -0.0004092000000000, 0.0008692500000000, -0.0020992500000000 ] - [ -0.0000881200000000, -0.0003057000000000, 0.0002360200000000 ] - [ 0.0004189100000000, 0.0002447400000000, -0.0000159300000000 ] - [ 0.0014666000000000, 0.0011865000000000, 0.0010415200000000 ] - [ -0.0000878300000000, -0.0012355600000000, -0.0003996600000000 ] - [ -0.0522711600000000, 0.0941830900000000, 0.0944014000000000 ] - [ 0.0003532600000000, 0.0004458200000000, 0.0001436200000000 ] - [ -0.0002109900000000, -0.0005043800000000, 0.0003643200000000 ] - [ 0.0002227500000000, -0.0003176800000000, -0.0000989200000000 ] - [ 0.0003166400000000, -0.0003333800000000, -0.0001272600000000 ] - [ -0.0002938300000000, -0.0008325700000000, -0.0005070600000000 ] - [ 0.0000124100000000, 0.0003342200000000, -0.0003421600000000 ] - [ 0.0000929800000000, 0.0002323700000000, 0.0000166300000000 ] - [ 0.0062914800000000, -0.0049680000000000, 0.0001711200000000 ] - [ 0.0005477900000000, 0.0000757000000000, -0.0004112400000000 ] - [ 0.0003674300000000, 0.0000218200000000, 0.0000570700000000 ] - [ -0.0001865500000000, -0.0001184000000000, 0.0000768100000000 ] - [ 0.0003619500000000, -0.0001924100000000, 0.0000864500000000 ] - [ -0.0010963100000000, -0.0009854200000000, 0.0004864700000000 ] - [ -0.0003575500000000, -0.0000894300000000, -0.0001696300000000 ] - [ -0.0008856500000000, 0.0008337400000000, 0.0001966800000000 ] - [ 0.0001850300000000, 0.0013092700000000, -0.0000231800000000 ] - [ 0.0003252300000000, -0.0004686500000000, 0.0005837400000000 ] - [ 0.0001016500000000, 0.0000682600000000, -0.0000506900000000 ] - [ -0.0008535400000000, -0.0025913100000000, 0.0005887100000000 ] - [ 0.0001239600000000, -0.0003300600000000, -0.0000165000000000 ] - [ -0.0000613800000000, 0.0001117900000000, -0.0002321900000000 ] - [ -0.0016344500000000, -0.0007482100000000, -0.0001058200000000 ] - [ 0.0001856100000000, 0.0011849600000000, 0.0002077900000000 ] - [ -0.0002640100000000, -0.0012229700000000, -0.0003317700000000 ] - [ 0.0001718500000000, -0.0003931000000000, 0.0001568900000000 ] - [ 0.0006585300000000, -0.0013670400000000, -0.0002544600000000 ] - [ 0.0003716300000000, 0.0009045500000000, 0.0028717900000000 ] - [ 0.0001298400000000, 0.0003094000000000, 0.0000485700000000 ] - [ -0.0005347100000000, 0.0004438500000000, -0.0000763600000000 ] - [ 0.0003388700000000, -0.0014590900000000, -0.0004739900000000 ] - [ 0.0000279300000000, 0.0003776600000000, 0.0004893500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0051304400000000, -0.0014711000000000, 0.0211624200000000 ] - [ -0.0002725700000000, 0.0000762700000000, 0.0016210800000000 ] - [ -0.0011665500000000, 0.0029246700000000, -0.0007865300000000 ] - [ 0.0007448400000000, -0.0002237400000000, -0.0006183300000000 ] - [ -0.0002320200000000, 0.0001088400000000, 0.0012251300000000 ] - [ 0.0000454100000000, 0.0009890000000000, 0.0000172200000000 ] - [ 0.0014142900000000, 0.0028982400000000, 0.0104270900000000 ] - [ -0.0037164100000000, -0.0027825900000000, -0.0021926200000000 ] - [ 0.0025874900000000, 0.0040250300000000, 0.0009852400000000 ] - [ -0.0001145600000000, 0.0001853800000000, 0.0007275600000000 ] - [ -0.0075670900000000, 0.0029585100000000, -0.0227244800000000 ] - [ 0.0044906000000000, -0.0014517300000000, 0.0006837500000000 ] - [ -0.0002544400000000, -0.0009928100000000, 0.0027457500000000 ] - [ -0.0034873200000000, -0.0021525900000000, 0.0013632000000000 ] - [ 0.0002465200000000, 0.0025829700000000, 0.0009254600000000 ] - [ -0.0014583000000000, 0.0046238500000000, -0.0013662800000000 ] - [ -0.0022413300000000, -0.0016352900000000, -0.0015835200000000 ] - [ -0.0000169400000000, -0.0001894800000000, -0.0004605200000000 ] - [ 0.0015520200000000, -0.0051777700000000, 0.0025016300000000 ] - [ -0.0006569900000000, 0.0010489200000000, 0.0003123500000000 ] - [ 0.0000299600000000, 0.0004094000000000, -0.0007803000000000 ] - [ 0.0003955400000000, 0.0006994100000000, -0.0000885500000000 ] - [ 0.0006082100000000, -0.0027500000000000, -0.0019212200000000 ] - [ 0.0058982600000000, -0.0028864600000000, 0.0026935900000000 ] - [ -0.0006924600000000, -0.0015767600000000, 0.0009203000000000 ] - [ 0.0000517700000000, -0.0001112500000000, -0.0003899500000000 ] - [ -0.0040131900000000, 0.0044761800000000, 0.0038023700000000 ] - [ -0.0010506700000000, -0.0003776500000000, -0.0013202300000000 ] - [ 0.0007646900000000, 0.0008800700000000, -0.0023400000000000 ] - [ 0.0023934900000000, 0.0014787300000000, 0.0007461000000000 ] - [ 0.0003814400000000, -0.0008993800000000, -0.0008272200000000 ] - [ 0.0003600400000000, -0.0007332300000000, -0.0000689700000000 ] - [ -0.0001787600000000, -0.0012733500000000, -0.0005566000000000 ] - [ 0.0002360700000000, -0.0003285400000000, -0.0003005200000000 ] - [ 0.0048079800000000, 0.0004586100000000, 0.0020732800000000 ] - [ -0.0036467900000000, 0.0016575700000000, -0.0021437400000000 ] - [ 0.0001436500000000, 0.0000109300000000, -0.0007923400000000 ] - [ 0.0010436400000000, 0.0029313000000000, -0.0022255100000000 ] - [ -0.0001869300000000, -0.0011687200000000, -0.0001132600000000 ] - [ 0.0016045500000000, -0.0007667200000000, 0.0005891100000000 ] - [ -0.0006906900000000, -0.0008520700000000, -0.0008299500000000 ] - [ 0.0001446700000000, 0.0000365100000000, -0.0005535800000000 ] - [ 0.0157569000000000, -0.0153111100000000, 0.0128568100000000 ] - [ -0.0003218300000000, 0.0005721700000000, 0.0005634300000000 ] - [ -0.0006230300000000, 0.0005361200000000, -0.0015736900000000 ] - [ 0.0008018600000000, -0.0001328100000000, -0.0011195300000000 ] - [ 0.0003064200000000, -0.0006305800000000, -0.0000300600000000 ] - [ -0.0004894100000000, -0.0009974800000000, 0.0012131500000000 ] - [ -0.0632803900000000, 0.1027525900000000, 0.1805313700000000 ] - [ 0.0004672500000000, 0.0001074900000000, -0.0002950700000000 ] - [ 0.0004808200000000, -0.0003540600000000, 0.0007116700000000 ] - [ -0.0000989200000000, -0.0000327100000000, -0.0006545100000000 ] - [ 0.0000566400000000, -0.0000506900000000, -0.0001707400000000 ] - [ -0.0008920700000000, -0.0007290400000000, 0.0004593500000000 ] - [ -0.0002036700000000, -0.0002059700000000, -0.0012457700000000 ] - [ 0.0000990500000000, 0.0005292600000000, 0.0004648200000000 ] - [ 0.0001731000000000, 0.0000169900000000, -0.0017129600000000 ] - [ -0.0000248400000000, -0.0001255100000000, -0.0003153600000000 ] - [ 0.0005757600000000, -0.0007371400000000, -0.0000062100000000 ] - [ -0.0002727700000000, 0.0006508600000000, 0.0007458000000000 ] - [ 0.0002380300000000, -0.0000473200000000, -0.0003307500000000 ] - [ -0.0002307200000000, 0.0006705000000000, -0.0002545200000000 ] - [ -0.0015292000000000, -0.0016276600000000, -0.0005231700000000 ] - [ 0.0009409500000000, 0.0014936900000000, 0.0007530000000000 ] - [ 0.0495713100000000, -0.0875013100000000, -0.1912726500000000 ] - [ -0.0002908000000000, -0.0000532200000000, 0.0001210800000000 ] - [ 0.0003133400000000, 0.0002768500000000, -0.0001498900000000 ] - [ 0.0002307900000000, -0.0000063300000000, 0.0003042200000000 ] - [ -0.0001512800000000, 0.0002220900000000, 0.0001667300000000 ] - [ 0.0002573100000000, 0.0004189200000000, 0.0000027300000000 ] - [ -0.0003025300000000, -0.0002539000000000, 0.0005816500000000 ] - [ -0.0002671300000000, -0.0000773800000000, 0.0001703400000000 ] - [ -0.0062724200000000, -0.0026280300000000, -0.0118623500000000 ] - [ -0.0006974900000000, -0.0001865100000000, 0.0003730000000000 ] - [ -0.0003310500000000, -0.0000198000000000, -0.0000733100000000 ] - [ 0.0001726800000000, -0.0000635800000000, 0.0001671700000000 ] - [ 0.0002802700000000, -0.0001754400000000, 0.0000694000000000 ] - [ 0.0014572600000000, 0.0008159600000000, -0.0005612800000000 ] - [ 0.0001962900000000, 0.0001132100000000, 0.0002829400000000 ] - [ 0.0006165400000000, -0.0002694400000000, -0.0002146200000000 ] - [ -0.0002132800000000, -0.0000100200000000, 0.0002970500000000 ] - [ 0.0000241000000000, -0.0003348300000000, 0.0002614800000000 ] - [ -0.0000954200000000, 0.0003911700000000, 0.0001437100000000 ] - [ 0.0003601200000000, -0.0000049700000000, -0.0012068100000000 ] - [ -0.0001221100000000, -0.0002164100000000, 0.0002831200000000 ] - [ 0.0000887600000000, 0.0003515200000000, 0.0002371400000000 ] - [ 0.0010344400000000, -0.0001401500000000, -0.0009188400000000 ] - [ -0.0007212500000000, -0.0004226200000000, 0.0003024800000000 ] - [ 0.0001804200000000, 0.0008835900000000, 0.0005627500000000 ] - [ 0.0000128900000000, -0.0000559500000000, 0.0002688000000000 ] - [ -0.0006853800000000, 0.0011640500000000, 0.0004451000000000 ] - [ 0.0000249600000000, -0.0028952500000000, 0.0003209000000000 ] - [ -0.0001657500000000, -0.0004215600000000, 0.0003935900000000 ] - [ 0.0005623200000000, -0.0010133900000000, 0.0000864900000000 ] - [ -0.0001106300000000, 0.0008276500000000, 0.0000737800000000 ] - [ -0.0003187500000000, -0.0007217000000000, -0.0002613600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0052147900000000, 0.0014813200000000, -0.0214554500000000 ] - [ 0.0000686600000000, -0.0002792400000000, -0.0014602400000000 ] - [ 0.0013516300000000, -0.0026764300000000, 0.0009287500000000 ] - [ -0.0005478600000000, 0.0000245100000000, 0.0004619100000000 ] - [ 0.0004314400000000, -0.0003079100000000, -0.0010644600000000 ] - [ 0.0001519500000000, -0.0007645700000000, -0.0001648500000000 ] - [ -0.0016224300000000, -0.0030303700000000, -0.0104502900000000 ] - [ 0.0034746700000000, 0.0029446200000000, 0.0023211400000000 ] - [ -0.0022890300000000, -0.0037173300000000, -0.0004895400000000 ] - [ 0.0003653700000000, -0.0004292300000000, -0.0011969900000000 ] - [ 0.0072561600000000, -0.0027124000000000, 0.0220750500000000 ] - [ -0.0046728500000000, 0.0011797700000000, -0.0002049300000000 ] - [ -0.0000020800000000, 0.0007259000000000, -0.0031936200000000 ] - [ 0.0032235400000000, 0.0023797400000000, -0.0008688200000000 ] - [ 0.0000134700000000, -0.0028044800000000, -0.0004376300000000 ] - [ 0.0016952300000000, -0.0043345700000000, 0.0008737600000000 ] - [ 0.0021825500000000, 0.0015853900000000, 0.0015049200000000 ] - [ 0.0000124400000000, 0.0002235100000000, 0.0005129000000000 ] - [ -0.0015226600000000, 0.0050706500000000, -0.0024266900000000 ] - [ 0.0006533200000000, -0.0009940900000000, -0.0003647500000000 ] - [ -0.0000269500000000, -0.0003676000000000, 0.0008284800000000 ] - [ -0.0003898000000000, -0.0007368000000000, 0.0000309900000000 ] - [ -0.0006099900000000, 0.0027665700000000, 0.0018490200000000 ] - [ -0.0058878400000000, 0.0028318400000000, -0.0026314700000000 ] - [ 0.0009276500000000, 0.0017513000000000, -0.0008181000000000 ] - [ 0.0001975600000000, -0.0000923700000000, 0.0002926600000000 ] - [ 0.0037794400000000, -0.0042725200000000, -0.0038636200000000 ] - [ 0.0007891000000000, 0.0001733500000000, 0.0013940200000000 ] - [ -0.0010023600000000, -0.0010716500000000, 0.0022238200000000 ] - [ -0.0026188100000000, -0.0012589700000000, -0.0006539400000000 ] - [ -0.0001316400000000, 0.0006898300000000, 0.0009163400000000 ] - [ -0.0001067200000000, 0.0009261800000000, -0.0000223300000000 ] - [ 0.0005018200000000, 0.0016999800000000, 0.0005793200000000 ] - [ 0.0000968500000000, -0.0001295500000000, 0.0002701700000000 ] - [ -0.0050856400000000, -0.0000028300000000, -0.0020903400000000 ] - [ 0.0032536100000000, -0.0020784800000000, 0.0021476500000000 ] - [ -0.0004731900000000, -0.0004585500000000, 0.0007565500000000 ] - [ -0.0013803900000000, -0.0024567100000000, 0.0022523700000000 ] - [ 0.0005143300000000, 0.0007030300000000, 0.0001403100000000 ] - [ -0.0012638300000000, 0.0012114000000000, -0.0006123500000000 ] - [ 0.0005268900000000, 0.0005170600000000, 0.0004112100000000 ] - [ -0.0002942000000000, 0.0002826400000000, 0.0009548500000000 ] - [ -0.0152222800000000, 0.0146357800000000, -0.0121191200000000 ] - [ 0.0004699300000000, -0.0002416800000000, -0.0009640400000000 ] - [ 0.0007670400000000, -0.0001996500000000, 0.0019684300000000 ] - [ -0.0006451100000000, -0.0001863700000000, 0.0007019600000000 ] - [ -0.0004571500000000, 0.0009434400000000, -0.0003802700000000 ] - [ 0.0003343000000000, 0.0006629700000000, -0.0007948300000000 ] - [ 0.0690630000000000, -0.1112617000000000, -0.1889905200000000 ] - [ -0.0004740800000000, -0.0001365000000000, 0.0005353700000000 ] - [ -0.0004645600000000, 0.0003737200000000, -0.0004599700000000 ] - [ 0.0001110300000000, 0.0000002100000000, 0.0004051100000000 ] - [ -0.0000453400000000, 0.0000195000000000, 0.0004127400000000 ] - [ 0.0008910800000000, 0.0007463000000000, -0.0006984000000000 ] - [ 0.0001914500000000, 0.0001734800000000, 0.0009910700000000 ] - [ -0.0001113400000000, -0.0004870000000000, -0.0002166500000000 ] - [ -0.0003348900000000, 0.0003928000000000, 0.0015696800000000 ] - [ -0.0001688300000000, -0.0002818600000000, 0.0003669300000000 ] - [ -0.0003721600000000, 0.0011284100000000, 0.0000540900000000 ] - [ 0.0004726100000000, -0.0010516600000000, -0.0007728300000000 ] - [ -0.0000384600000000, -0.0003565900000000, 0.0003772500000000 ] - [ 0.0004241700000000, -0.0002687100000000, 0.0002022100000000 ] - [ 0.0013195800000000, 0.0012072000000000, 0.0004691400000000 ] - [ -0.0011388100000000, -0.0010721200000000, -0.0006948800000000 ] - [ -0.0558314800000000, 0.0962899400000000, 0.1992625900000000 ] - [ 0.0001069700000000, 0.0001157700000000, -0.0000001800000000 ] - [ -0.0001275800000000, -0.0003338900000000, 0.0002641500000000 ] - [ -0.0000493100000000, 0.0000730800000000, -0.0004201900000000 ] - [ 0.0003305500000000, -0.0001556400000000, -0.0000468500000000 ] - [ -0.0000734400000000, -0.0004763000000000, -0.0001196800000000 ] - [ 0.0001182200000000, 0.0003134200000000, -0.0006944500000000 ] - [ 0.0000825700000000, 0.0000104100000000, -0.0000499800000000 ] - [ 0.0058419200000000, 0.0030020100000000, 0.0119190800000000 ] - [ 0.0004520300000000, 0.0000288200000000, -0.0003407100000000 ] - [ 0.0005676000000000, 0.0001766100000000, 0.0001020900000000 ] - [ 0.0000704300000000, -0.0000933600000000, -0.0001949500000000 ] - [ -0.0000366300000000, 0.0000171900000000, -0.0000392800000000 ] - [ -0.0011964500000000, -0.0006475400000000, 0.0005255400000000 ] - [ -0.0004336400000000, -0.0002678600000000, -0.0003098800000000 ] - [ -0.0008461400000000, 0.0004150500000000, 0.0002398200000000 ] - [ 0.0002210600000000, 0.0005093000000000, -0.0004783800000000 ] - [ -0.0000167800000000, -0.0001817000000000, -0.0000875000000000 ] - [ 0.0000825900000000, 0.0001293300000000, 0.0000382000000000 ] - [ -0.0003637400000000, -0.0004931600000000, 0.0010109500000000 ] - [ 0.0001089400000000, -0.0003010600000000, -0.0001016200000000 ] - [ -0.0000992900000000, 0.0001692600000000, -0.0004149000000000 ] - [ -0.0010176400000000, -0.0003840600000000, 0.0007272000000000 ] - [ 0.0007282300000000, 0.0009333900000000, -0.0001248400000000 ] - [ -0.0000801700000000, -0.0007271600000000, -0.0008995900000000 ] - [ 0.0000840100000000, -0.0000714700000000, 0.0000803800000000 ] - [ 0.0005782200000000, -0.0010151500000000, -0.0000909100000000 ] - [ -0.0001294800000000, 0.0027080500000000, -0.0006829900000000 ] - [ 0.0000655300000000, 0.0002840500000000, -0.0000418700000000 ] - [ -0.0006559000000000, 0.0011421900000000, -0.0004361000000000 ] - [ 0.0002063800000000, -0.0009506800000000, -0.0004193100000000 ] - [ 0.0004165700000000, 0.0008492400000000, 0.0006059100000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0051156200000000, -0.0035769800000000, 0.0161532700000000 ] - [ 0.0004013600000000, -0.0001418600000000, 0.0001941800000000 ] - [ 0.0041507600000000, -0.0030527100000000, -0.0007749000000000 ] - [ -0.0026834100000000, 0.0002784300000000, 0.0021943600000000 ] - [ 0.0011222700000000, -0.0000290800000000, 0.0007449100000000 ] - [ -0.0033175700000000, -0.0009804200000000, -0.0015572500000000 ] - [ -0.0008663000000000, -0.0008545200000000, -0.0027047300000000 ] - [ 0.0101391100000000, 0.0117834600000000, 0.0016350000000000 ] - [ 0.0022809500000000, 0.0048806100000000, 0.0014029200000000 ] - [ 0.0003984000000000, -0.0007382000000000, 0.0001268800000000 ] - [ 0.0060135600000000, -0.0044004300000000, -0.0009264200000000 ] - [ -0.0041821100000000, 0.0021816000000000, 0.0038498100000000 ] - [ 0.0012867400000000, 0.0003224500000000, 0.0005844200000000 ] - [ -0.0054939500000000, 0.0000591900000000, -0.0029729800000000 ] - [ 0.0001236100000000, -0.0010684600000000, 0.0005317000000000 ] - [ -0.0011435400000000, -0.0272376900000000, -0.0033412500000000 ] - [ -0.0039531500000000, -0.0028844400000000, -0.0017586500000000 ] - [ 0.0001237400000000, 0.0003233300000000, -0.0000367600000000 ] - [ -0.0007114600000000, 0.0019763700000000, 0.0001675700000000 ] - [ 0.0009250000000000, -0.0005131100000000, -0.0021503400000000 ] - [ -0.0003705900000000, -0.0004318500000000, -0.0003004700000000 ] - [ 0.0007335000000000, 0.0005646300000000, 0.0006702100000000 ] - [ -0.0003288900000000, 0.0011454700000000, 0.0004480600000000 ] - [ -0.0122576100000000, 0.0203854200000000, -0.0056155600000000 ] - [ -0.0016872400000000, -0.0011257800000000, 0.0008105700000000 ] - [ 0.0000363300000000, 0.0003035900000000, -0.0006698000000000 ] - [ -0.0046270400000000, 0.0037588500000000, -0.0007905600000000 ] - [ 0.0004278600000000, -0.0003065400000000, -0.0005863500000000 ] - [ -0.0005956600000000, -0.0003514500000000, 0.0000591800000000 ] - [ 0.0024907900000000, -0.0030019100000000, 0.0018770500000000 ] - [ 0.0000249400000000, 0.0000359600000000, -0.0002106000000000 ] - [ 0.0020592000000000, 0.0046403600000000, 0.0035393900000000 ] - [ 0.0008672000000000, -0.0016203200000000, -0.0003454000000000 ] - [ -0.0001726900000000, -0.0000107200000000, -0.0001912900000000 ] - [ -0.0029431300000000, -0.0001896500000000, 0.0003990900000000 ] - [ 0.0021948300000000, -0.0008263800000000, 0.0013550200000000 ] - [ -0.0009312900000000, -0.0003302800000000, 0.0000304400000000 ] - [ 0.0031000900000000, 0.0037738500000000, -0.0017993900000000 ] - [ 0.0007338700000000, 0.0001296500000000, -0.0002815100000000 ] - [ -0.0069001800000000, 0.0071759100000000, -0.0006434500000000 ] - [ -0.0008974400000000, -0.0010063500000000, -0.0005877700000000 ] - [ 0.0003940500000000, 0.0002314500000000, 0.0005692500000000 ] - [ -0.0050122400000000, 0.0051732700000000, 0.0043976000000000 ] - [ 0.0000819000000000, -0.0016764800000000, -0.0028395100000000 ] - [ -0.0003805100000000, 0.0001925000000000, -0.0009862500000000 ] - [ 0.0007024300000000, -0.0005428000000000, 0.0006114600000000 ] - [ -0.0010508600000000, 0.0007866900000000, -0.0006808100000000 ] - [ 0.0031358600000000, 0.0038265000000000, -0.0018915200000000 ] - [ 0.2862220400000000, -0.0701046000000000, 0.0412483500000000 ] - [ -0.0006014300000000, -0.0003801600000000, -0.0004068300000000 ] - [ -0.0007989800000000, 0.0005759300000000, 0.0007540700000000 ] - [ 0.0006193700000000, -0.0003710600000000, -0.0001946900000000 ] - [ -0.0005582500000000, 0.0002421400000000, -0.0002683600000000 ] - [ 0.0014968000000000, 0.0010318100000000, 0.0007581900000000 ] - [ 0.0002926500000000, 0.0002397800000000, -0.0002842700000000 ] - [ -0.0029105300000000, -0.0009521700000000, 0.0021101500000000 ] - [ 0.0022438500000000, -0.0003646200000000, -0.0027361000000000 ] - [ -0.0005556700000000, 0.0000635300000000, -0.0002894300000000 ] - [ -0.0003891400000000, 0.0014709600000000, 0.0000692500000000 ] - [ 0.0010298000000000, -0.0013570500000000, 0.0012357600000000 ] - [ -0.0003300600000000, -0.0004043100000000, 0.0002718100000000 ] - [ 0.0002626000000000, 0.0007422500000000, -0.0000675200000000 ] - [ 0.0006664600000000, 0.0003549400000000, 0.0000590100000000 ] - [ -0.0033607500000000, -0.0014660800000000, -0.0009914900000000 ] - [ 0.0120904300000000, -0.0065140100000000, -0.0062718000000000 ] - [ 0.0006211500000000, 0.0007119400000000, 0.0006396800000000 ] - [ 0.0006362000000000, 0.0002182500000000, -0.0003948000000000 ] - [ -0.0001912400000000, 0.0003447900000000, -0.0001103300000000 ] - [ 0.0004634600000000, -0.0002121400000000, 0.0002199800000000 ] - [ -0.0012865600000000, -0.0012697400000000, -0.0014005900000000 ] - [ -0.0002682800000000, -0.0002074400000000, 0.0002592700000000 ] - [ -0.0003345400000000, 0.0007453600000000, -0.0006808600000000 ] - [ -0.2889724200000000, 0.0605130200000000, -0.0400266900000000 ] - [ 0.0002313100000000, -0.0000643500000000, -0.0001059900000000 ] - [ 0.0002626900000000, -0.0003057100000000, -0.0001561600000000 ] - [ -0.0000335600000000, 0.0000970200000000, 0.0000103200000000 ] - [ 0.0004718300000000, -0.0002693700000000, 0.0003637400000000 ] - [ -0.0006450800000000, -0.0002517000000000, 0.0001127600000000 ] - [ -0.0004855600000000, -0.0002053000000000, -0.0000289100000000 ] - [ 0.0022563600000000, -0.0006234400000000, -0.0002403900000000 ] - [ -0.0003710100000000, -0.0003876100000000, -0.0001020600000000 ] - [ 0.0004650000000000, -0.0005230600000000, 0.0005782600000000 ] - [ 0.0000829400000000, 0.0000137200000000, 0.0002820400000000 ] - [ 0.0005770200000000, 0.0012843000000000, -0.0010178200000000 ] - [ 0.0003150900000000, -0.0001754900000000, -0.0006171100000000 ] - [ 0.0000127000000000, 0.0002810000000000, 0.0000644700000000 ] - [ -0.0007981500000000, -0.0005024900000000, -0.0000247200000000 ] - [ 0.0005172600000000, 0.0006656500000000, 0.0003794600000000 ] - [ -0.0004352300000000, 0.0010526700000000, 0.0001790400000000 ] - [ 0.0002176900000000, -0.0004005200000000, 0.0002228300000000 ] - [ 0.0004872200000000, -0.0008089800000000, -0.0001272600000000 ] - [ -0.0003580800000000, -0.0000512200000000, -0.0016861400000000 ] - [ 0.0001716800000000, 0.0003577000000000, 0.0000574900000000 ] - [ 0.0002290900000000, -0.0007875900000000, 0.0000474100000000 ] - [ 0.0000154700000000, -0.0005456000000000, -0.0001918500000000 ] - [ 0.0021692100000000, 0.0014678900000000, 0.0007899200000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0051858800000000, 0.0036678900000000, -0.0159153000000000 ] - [ -0.0005935500000000, -0.0000623700000000, -0.0000370200000000 ] - [ -0.0038672800000000, 0.0031800800000000, 0.0009059300000000 ] - [ 0.0028394100000000, -0.0004807100000000, -0.0022863400000000 ] - [ -0.0009032000000000, -0.0001710700000000, -0.0005813800000000 ] - [ 0.0034541600000000, 0.0011542600000000, 0.0013767800000000 ] - [ 0.0006515300000000, 0.0006416300000000, 0.0025063600000000 ] - [ -0.0101349500000000, -0.0113154800000000, -0.0014578600000000 ] - [ -0.0019988800000000, -0.0045269900000000, -0.0009247700000000 ] - [ -0.0001345500000000, 0.0004721900000000, -0.0005958100000000 ] - [ -0.0061545800000000, 0.0045560500000000, 0.0004297800000000 ] - [ 0.0038554300000000, -0.0023780700000000, -0.0033103400000000 ] - [ -0.0015149800000000, -0.0005615700000000, -0.0010393900000000 ] - [ 0.0051301900000000, 0.0001460900000000, 0.0034285800000000 ] - [ 0.0001310500000000, 0.0007946100000000, -0.0000426900000000 ] - [ 0.0013301000000000, 0.0268949800000000, 0.0027499500000000 ] - [ 0.0038613500000000, 0.0027658700000000, 0.0016533700000000 ] - [ -0.0001257900000000, -0.0002766900000000, 0.0000909100000000 ] - [ 0.0007031000000000, -0.0019731100000000, -0.0001083500000000 ] - [ -0.0009036900000000, 0.0005382200000000, 0.0020473700000000 ] - [ 0.0003678400000000, 0.0004641900000000, 0.0003477700000000 ] - [ -0.0007165700000000, -0.0005892900000000, -0.0007153800000000 ] - [ 0.0003182700000000, -0.0010816500000000, -0.0004958600000000 ] - [ 0.0117757500000000, -0.0197163200000000, 0.0054466600000000 ] - [ 0.0019040000000000, 0.0013078500000000, -0.0006963200000000 ] - [ 0.0002096300000000, -0.0004959500000000, 0.0005595500000000 ] - [ 0.0043031200000000, -0.0034864500000000, 0.0006839600000000 ] - [ -0.0006667000000000, 0.0000993700000000, 0.0006653900000000 ] - [ 0.0003364700000000, 0.0001405800000000, -0.0001481800000000 ] - [ -0.0026728600000000, 0.0031592200000000, -0.0017515400000000 ] - [ 0.0002222200000000, -0.0002353100000000, 0.0002977100000000 ] - [ -0.0017686000000000, -0.0043482900000000, -0.0035569600000000 ] - [ -0.0005256900000000, 0.0020367700000000, 0.0003761800000000 ] - [ 0.0004975500000000, -0.0004375400000000, 0.0001606300000000 ] - [ 0.0025626500000000, 0.0006359200000000, -0.0004168800000000 ] - [ -0.0024922400000000, 0.0003541900000000, -0.0013088200000000 ] - [ 0.0005897500000000, -0.0001264900000000, -0.0000592400000000 ] - [ -0.0033821900000000, -0.0032541800000000, 0.0017970700000000 ] - [ -0.0003914200000000, -0.0005706600000000, 0.0003012500000000 ] - [ 0.0070915100000000, -0.0065735000000000, 0.0006082500000000 ] - [ 0.0007291500000000, 0.0006629300000000, 0.0001724700000000 ] - [ -0.0005395800000000, 0.0000965600000000, -0.0001512700000000 ] - [ 0.0050857200000000, -0.0053917100000000, -0.0038955500000000 ] - [ 0.0000741000000000, 0.0019611500000000, 0.0023803400000000 ] - [ 0.0005177100000000, 0.0001301100000000, 0.0013653700000000 ] - [ -0.0005334000000000, 0.0002141800000000, -0.0010157100000000 ] - [ 0.0008777300000000, -0.0004476400000000, 0.0002572400000000 ] - [ -0.0032260100000000, -0.0040670700000000, 0.0022626900000000 ] - [ -0.3096402300000000, 0.0777643700000000, -0.0469129400000000 ] - [ 0.0005809800000000, 0.0003421100000000, 0.0006393300000000 ] - [ 0.0007948900000000, -0.0005314000000000, -0.0004962000000000 ] - [ -0.0005983700000000, 0.0003333000000000, -0.0000542000000000 ] - [ 0.0005569900000000, -0.0002687400000000, 0.0005020500000000 ] - [ -0.0014571500000000, -0.0009768200000000, -0.0009809800000000 ] - [ -0.0002964900000000, -0.0002657500000000, 0.0000375700000000 ] - [ 0.0028428400000000, 0.0009610500000000, -0.0018255900000000 ] - [ -0.0024096500000000, 0.0007534600000000, 0.0026302100000000 ] - [ 0.0003482000000000, -0.0004625500000000, 0.0003347200000000 ] - [ 0.0005785300000000, -0.0010356500000000, -0.0000169400000000 ] - [ -0.0008150100000000, 0.0009339600000000, -0.0012798300000000 ] - [ 0.0005209800000000, -0.0000070100000000, -0.0002149900000000 ] - [ -0.0000615800000000, -0.0003217000000000, 0.0000126300000000 ] - [ -0.0008510900000000, -0.0007470600000000, -0.0001081600000000 ] - [ 0.0030998200000000, 0.0018339900000000, 0.0010231500000000 ] - [ -0.0123825500000000, 0.0063747000000000, 0.0058418300000000 ] - [ -0.0007889000000000, -0.0006350200000000, -0.0005090000000000 ] - [ -0.0004440800000000, -0.0002778300000000, 0.0005046700000000 ] - [ 0.0003684500000000, -0.0002749100000000, -0.0000095100000000 ] - [ -0.0002754300000000, 0.0002718300000000, -0.0000960600000000 ] - [ 0.0014386400000000, 0.0011769600000000, 0.0012514200000000 ] - [ 0.0000838500000000, 0.0002666500000000, -0.0003716600000000 ] - [ 0.0001445100000000, -0.0007915800000000, 0.0007839200000000 ] - [ 0.3126793600000000, -0.0684336300000000, 0.0457100300000000 ] - [ -0.0004677500000000, -0.0000930800000000, 0.0001337300000000 ] - [ -0.0000203600000000, 0.0004533900000000, 0.0001816700000000 ] - [ 0.0002717300000000, -0.0002498600000000, -0.0000375300000000 ] - [ -0.0002226000000000, 0.0001083000000000, -0.0003265600000000 ] - [ 0.0008717700000000, 0.0004013100000000, -0.0001394200000000 ] - [ 0.0002369100000000, 0.0000455300000000, -0.0000005900000000 ] - [ -0.0024495600000000, 0.0007664800000000, 0.0002649000000000 ] - [ 0.0003722300000000, 0.0008932400000000, -0.0000763100000000 ] - [ -0.0004447600000000, -0.0000013300000000, -0.0003875500000000 ] - [ -0.0000922600000000, 0.0004993500000000, -0.0000972400000000 ] - [ -0.0005881300000000, -0.0017868600000000, 0.0008258400000000 ] - [ -0.0003202300000000, -0.0003401600000000, 0.0007828200000000 ] - [ -0.0000227600000000, 0.0002377900000000, -0.0002402000000000 ] - [ 0.0007961300000000, -0.0000256900000000, -0.0001584100000000 ] - [ -0.0004966000000000, -0.0001378700000000, -0.0001922500000000 ] - [ 0.0005339300000000, -0.0008865700000000, -0.0005233600000000 ] - [ -0.0001156800000000, 0.0002607700000000, 0.0001278300000000 ] - [ -0.0005756300000000, 0.0009215000000000, 0.0004691700000000 ] - [ 0.0002574200000000, -0.0000703300000000, 0.0013235000000000 ] - [ -0.0002659800000000, -0.0004809800000000, 0.0002900700000000 ] - [ -0.0003197000000000, 0.0008982200000000, -0.0003908500000000 ] - [ 0.0000834400000000, 0.0004000600000000, -0.0001579500000000 ] - [ -0.0020259700000000, -0.0013027700000000, -0.0004274200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0045384800000000, 0.0018551400000000, -0.0070384100000000 ] - [ -0.0000030700000000, 0.0000089700000000, -0.0008063900000000 ] - [ -0.0011048300000000, 0.0018551700000000, 0.0003204500000000 ] - [ 0.0005806800000000, 0.0004622800000000, -0.0021200200000000 ] - [ -0.0002167000000000, -0.0001131700000000, -0.0001792900000000 ] - [ 0.0008966200000000, 0.0025808300000000, 0.0009859300000000 ] - [ -0.0004484100000000, -0.0000346900000000, 0.0009468900000000 ] - [ 0.0005121200000000, -0.0084218600000000, 0.0017520400000000 ] - [ 0.0016288000000000, -0.0025558200000000, 0.0007246500000000 ] - [ -0.0000143800000000, 0.0007322900000000, -0.0006188000000000 ] - [ -0.0012705500000000, 0.0014811000000000, -0.0005543200000000 ] - [ 0.0010192000000000, -0.0024198400000000, -0.0007793100000000 ] - [ -0.0004410500000000, -0.0005588200000000, -0.0008132700000000 ] - [ 0.0016860500000000, 0.0047922700000000, -0.0058822400000000 ] - [ 0.0002240200000000, 0.0006445300000000, -0.0000094100000000 ] - [ -0.0058890500000000, 0.0148358600000000, -0.0006517200000000 ] - [ 0.0026303700000000, 0.0026308800000000, 0.0022540600000000 ] - [ -0.0000122800000000, -0.0004701300000000, 0.0002639800000000 ] - [ 0.0001253100000000, -0.0008774500000000, 0.0000129100000000 ] - [ -0.0000510300000000, 0.0007268500000000, 0.0010994400000000 ] - [ 0.0000386600000000, 0.0004184400000000, 0.0002731100000000 ] - [ 0.0000541000000000, -0.0021486000000000, 0.0004707500000000 ] - [ 0.0001170900000000, -0.0004990400000000, -0.0001364200000000 ] - [ 0.0137562500000000, 0.0017703900000000, 0.0043418100000000 ] - [ 0.0002716100000000, 0.0003457300000000, -0.0004179600000000 ] - [ 0.0002944800000000, -0.0005091500000000, 0.0003896600000000 ] - [ -0.0000672200000000, -0.0000643700000000, -0.0002409500000000 ] - [ -0.0001395700000000, 0.0002439300000000, 0.0004130800000000 ] - [ 0.0000181500000000, 0.0000569000000000, 0.0000832700000000 ] - [ -0.0038076100000000, -0.0022798400000000, 0.0014996900000000 ] - [ 0.0001293700000000, -0.0002085500000000, 0.0002217500000000 ] - [ 0.0000015500000000, -0.0025164200000000, -0.0016943500000000 ] - [ -0.0008175700000000, 0.0004158100000000, -0.0007317900000000 ] - [ 0.0002613900000000, -0.0005125400000000, 0.0001063400000000 ] - [ -0.0002095200000000, 0.0001744300000000, -0.0003335600000000 ] - [ -0.0006219800000000, 0.0008582300000000, -0.0006030900000000 ] - [ -0.0000982100000000, 0.0000370000000000, 0.0001029400000000 ] - [ 0.0002611100000000, -0.0014768500000000, 0.0017979300000000 ] - [ -0.0000573900000000, -0.0009151600000000, 0.0001741700000000 ] - [ 0.0028789200000000, -0.0021670400000000, 0.0003532500000000 ] - [ -0.0000764500000000, 0.0002161200000000, -0.0002301000000000 ] - [ -0.0000751100000000, -0.0002962200000000, 0.0001130500000000 ] - [ 0.0009131800000000, -0.0006823200000000, 0.0007025600000000 ] - [ -0.0001481300000000, 0.0015825800000000, 0.0002325900000000 ] - [ 0.0003324400000000, 0.0003395200000000, 0.0007347100000000 ] - [ -0.0008489200000000, 0.0001755800000000, 0.0012443300000000 ] - [ 0.0002035800000000, -0.0002542300000000, 0.0000308800000000 ] - [ -0.0005850700000000, -0.0022475600000000, 0.0013737700000000 ] - [ -0.0567625200000000, 0.0273704300000000, 0.0006290700000000 ] - [ 0.0000994800000000, 0.0000449400000000, 0.0002782000000000 ] - [ -0.0000030100000000, -0.0005776500000000, -0.0001660500000000 ] - [ -0.0001324400000000, 0.0000173300000000, 0.0001387700000000 ] - [ 0.0002396900000000, -0.0001402800000000, 0.0003477800000000 ] - [ -0.0005916500000000, -0.0010644400000000, -0.0006286600000000 ] - [ -0.0000080800000000, -0.0000424000000000, -0.0000288300000000 ] - [ 0.0006874100000000, 0.0011614000000000, -0.0011158200000000 ] - [ -0.0006292700000000, 0.0015860100000000, 0.0007974200000000 ] - [ -0.0001373800000000, -0.0004524900000000, 0.0001775900000000 ] - [ 0.0001366900000000, -0.0006290100000000, -0.0000864300000000 ] - [ -0.0005673900000000, 0.0001388200000000, 0.0006316600000000 ] - [ 0.0003160600000000, -0.0000022500000000, -0.0001144100000000 ] - [ 0.0002643400000000, -0.0008001900000000, 0.0000914600000000 ] - [ 0.0000021900000000, -0.0008203200000000, -0.0004194800000000 ] - [ 0.0015531300000000, 0.0011628100000000, 0.0005910000000000 ] - [ -0.0156394400000000, 0.0049408300000000, -0.0028468100000000 ] - [ -0.0002657600000000, -0.0001221800000000, -0.0000468800000000 ] - [ -0.0000489500000000, 0.0000254100000000, 0.0001566800000000 ] - [ 0.0000506500000000, 0.0000741800000000, -0.0000759500000000 ] - [ -0.0000175200000000, 0.0001466100000000, -0.0000361600000000 ] - [ 0.0008321300000000, 0.0010354100000000, 0.0006713900000000 ] - [ -0.0001136000000000, 0.0000412600000000, -0.0002498500000000 ] - [ 0.0005933500000000, -0.0007924000000000, 0.0004024500000000 ] - [ 0.0637812100000000, -0.0416571200000000, 0.0006521600000000 ] - [ -0.0001349700000000, -0.0000483800000000, 0.0000314800000000 ] - [ 0.0005036200000000, 0.0006511600000000, 0.0001806700000000 ] - [ 0.0002946000000000, -0.0001953800000000, -0.0001032700000000 ] - [ -0.0000676600000000, 0.0000187500000000, -0.0001522000000000 ] - [ 0.0004454800000000, 0.0003515300000000, -0.0000954400000000 ] - [ 0.0000037400000000, -0.0000224600000000, -0.0000381800000000 ] - [ -0.0008107500000000, 0.0003690000000000, 0.0000654700000000 ] - [ -0.0001381700000000, 0.0003964100000000, -0.0001513700000000 ] - [ -0.0000139900000000, -0.0001912300000000, 0.0000236300000000 ] - [ -0.0000886300000000, 0.0004805900000000, 0.0000478300000000 ] - [ 0.0008777000000000, -0.0001911600000000, -0.0001417200000000 ] - [ -0.0002498300000000, -0.0003749600000000, 0.0005058600000000 ] - [ -0.0000367000000000, 0.0003158600000000, -0.0002064400000000 ] - [ -0.0000079000000000, 0.0005495900000000, 0.0006534400000000 ] - [ -0.0000622400000000, -0.0000023900000000, -0.0001142500000000 ] - [ 0.0003261600000000, -0.0005385000000000, 0.0010260100000000 ] - [ -0.0000312700000000, 0.0002087500000000, 0.0001033300000000 ] - [ -0.0000192400000000, 0.0006214800000000, 0.0004963000000000 ] - [ 0.0000495800000000, -0.0011769800000000, -0.0005847400000000 ] - [ -0.0001659400000000, -0.0004079300000000, 0.0002014900000000 ] - [ -0.0006020500000000, 0.0012846400000000, -0.0004693100000000 ] - [ -0.0001050800000000, 0.0006976200000000, -0.0001237900000000 ] - [ -0.0008982800000000, -0.0004519000000000, -0.0000837600000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0043170900000000, -0.0017014600000000, 0.0069769700000000 ] - [ -0.0001926000000000, -0.0002141000000000, 0.0009465600000000 ] - [ 0.0013112900000000, -0.0016508300000000, -0.0001702400000000 ] - [ -0.0003867600000000, -0.0006588600000000, 0.0019828400000000 ] - [ 0.0004203200000000, -0.0000855800000000, 0.0003274400000000 ] - [ -0.0007069800000000, -0.0023748800000000, -0.0011427300000000 ] - [ 0.0002419800000000, -0.0001790900000000, -0.0011018600000000 ] - [ -0.0006798500000000, 0.0086347100000000, -0.0015955100000000 ] - [ -0.0013833000000000, 0.0028287800000000, -0.0002645700000000 ] - [ 0.0002728400000000, -0.0009819900000000, 0.0001381500000000 ] - [ 0.0010467300000000, -0.0012650900000000, 0.0000535500000000 ] - [ -0.0013018500000000, 0.0021654800000000, 0.0012587300000000 ] - [ 0.0001898000000000, 0.0003091000000000, 0.0003465400000000 ] - [ -0.0019509900000000, -0.0045156700000000, 0.0062601700000000 ] - [ 0.0000289400000000, -0.0008972500000000, 0.0004862400000000 ] - [ 0.0062685500000000, -0.0146585100000000, 0.0002077100000000 ] - [ -0.0026449900000000, -0.0027109100000000, -0.0023128500000000 ] - [ 0.0000102400000000, 0.0005140000000000, -0.0002046900000000 ] - [ -0.0001256800000000, 0.0008389700000000, 0.0000432600000000 ] - [ 0.0000561500000000, -0.0006866600000000, -0.0011594400000000 ] - [ -0.0000381800000000, -0.0003869800000000, -0.0002158800000000 ] - [ -0.0000479300000000, 0.0020978200000000, -0.0005157300000000 ] - [ -0.0001194700000000, 0.0005477000000000, 0.0000811900000000 ] - [ -0.0139537100000000, -0.0020349300000000, -0.0043474000000000 ] - [ -0.0000195900000000, -0.0001463100000000, 0.0005101000000000 ] - [ -0.0000464300000000, 0.0003073300000000, -0.0004838500000000 ] - [ -0.0002252900000000, 0.0003198800000000, 0.0001422200000000 ] - [ -0.0001023500000000, -0.0004399100000000, -0.0003191700000000 ] - [ -0.0002675700000000, -0.0002547300000000, -0.0001822000000000 ] - [ 0.0035132300000000, 0.0024318000000000, -0.0013648700000000 ] - [ 0.0001180800000000, 0.0000069900000000, -0.0001278200000000 ] - [ 0.0002361900000000, 0.0027200100000000, 0.0016029600000000 ] - [ 0.0011463900000000, 0.0000294700000000, 0.0007705400000000 ] - [ 0.0000650300000000, 0.0000592000000000, -0.0001335100000000 ] - [ -0.0001350800000000, 0.0002780800000000, 0.0003038300000000 ] - [ 0.0003007400000000, -0.0013063900000000, 0.0006423300000000 ] - [ -0.0002363700000000, -0.0004869900000000, -0.0001279500000000 ] - [ -0.0005674700000000, 0.0019356000000000, -0.0017497600000000 ] - [ 0.0003886000000000, 0.0004609500000000, -0.0001485900000000 ] - [ -0.0025377600000000, 0.0026011000000000, -0.0003825100000000 ] - [ -0.0000761200000000, -0.0005445200000000, -0.0001774300000000 ] - [ -0.0000758600000000, 0.0006150500000000, 0.0003031200000000 ] - [ -0.0007734100000000, 0.0004091700000000, -0.0002663700000000 ] - [ 0.0003042300000000, -0.0012599900000000, -0.0006610700000000 ] - [ -0.0001810900000000, -0.0000118300000000, -0.0003260200000000 ] - [ 0.0009943400000000, -0.0004908700000000, -0.0016304500000000 ] - [ -0.0003535200000000, 0.0005741300000000, -0.0004390900000000 ] - [ 0.0004247500000000, 0.0019281200000000, -0.0009758900000000 ] - [ 0.0581173800000000, -0.0288386000000000, -0.0006903700000000 ] - [ -0.0001133900000000, -0.0000737100000000, -0.0000332800000000 ] - [ 0.0000084900000000, 0.0006039400000000, 0.0004130300000000 ] - [ 0.0001469700000000, -0.0000494000000000, -0.0003862400000000 ] - [ -0.0002284900000000, 0.0001102400000000, -0.0001007300000000 ] - [ 0.0006068900000000, 0.0010945800000000, 0.0003832000000000 ] - [ -0.0000012400000000, 0.0000189500000000, -0.0002184800000000 ] - [ -0.0007127800000000, -0.0011289400000000, 0.0013710300000000 ] - [ 0.0004359900000000, -0.0011785300000000, -0.0008744900000000 ] - [ -0.0000657900000000, 0.0000443300000000, -0.0001323200000000 ] - [ 0.0000579300000000, 0.0010366200000000, 0.0001312500000000 ] - [ 0.0007695200000000, -0.0005561900000000, -0.0006776400000000 ] - [ -0.0001155800000000, -0.0004098200000000, 0.0001619100000000 ] - [ -0.0000611700000000, 0.0012066600000000, -0.0001327500000000 ] - [ -0.0001942800000000, 0.0004111800000000, 0.0003667300000000 ] - [ -0.0017652000000000, -0.0007555000000000, -0.0005496900000000 ] - [ 0.0151643400000000, -0.0051854200000000, 0.0027806500000000 ] - [ 0.0000871300000000, 0.0001880000000000, 0.0001683300000000 ] - [ 0.0002324300000000, -0.0000877200000000, -0.0000401200000000 ] - [ 0.0001285400000000, -0.0000066700000000, -0.0000451500000000 ] - [ 0.0001987700000000, -0.0000820200000000, 0.0001558800000000 ] - [ -0.0006527800000000, -0.0011021200000000, -0.0007914300000000 ] - [ -0.0000699200000000, 0.0000194900000000, 0.0001315700000000 ] - [ -0.0007734000000000, 0.0007243100000000, -0.0002829800000000 ] - [ -0.0649103900000000, 0.0437933100000000, -0.0009300900000000 ] - [ -0.0001056500000000, -0.0001091700000000, -0.0000020300000000 ] - [ -0.0002560200000000, -0.0004913500000000, -0.0001505200000000 ] - [ -0.0000538300000000, 0.0000392200000000, 0.0000741700000000 ] - [ 0.0003091300000000, -0.0001759600000000, 0.0001819200000000 ] - [ -0.0002088300000000, -0.0001958300000000, 0.0000667000000000 ] - [ -0.0002465000000000, -0.0001361500000000, 0.0000079600000000 ] - [ 0.0005798400000000, -0.0002123200000000, -0.0000345900000000 ] - [ 0.0001438200000000, 0.0001137800000000, -0.0000301400000000 ] - [ 0.0000294700000000, -0.0003299400000000, 0.0001620100000000 ] - [ 0.0000777200000000, 0.0000388100000000, 0.0001351100000000 ] - [ -0.0008925800000000, -0.0003243500000000, -0.0000356700000000 ] - [ 0.0002388600000000, -0.0001425200000000, -0.0003263300000000 ] - [ 0.0000235400000000, 0.0002039000000000, 0.0000219800000000 ] - [ 0.0000145800000000, -0.0010622000000000, -0.0008234200000000 ] - [ 0.0000749800000000, 0.0005231900000000, 0.0002958500000000 ] - [ -0.0002225900000000, 0.0006915300000000, -0.0013782000000000 ] - [ 0.0001304400000000, -0.0003418100000000, 0.0002457100000000 ] - [ -0.0000750200000000, -0.0004911700000000, -0.0001455000000000 ] - [ -0.0001443600000000, 0.0010529700000000, 0.0002261900000000 ] - [ 0.0000680100000000, 0.0002770200000000, 0.0001472600000000 ] - [ 0.0004994400000000, -0.0011484600000000, 0.0001192900000000 ] - [ 0.0002020800000000, -0.0008276600000000, -0.0002250000000000 ] - [ 0.0009981900000000, 0.0005824200000000, 0.0004324200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0094841500000000, -0.0024682000000000, 0.0018386800000000 ] - [ -0.0000628200000000, -0.0000775100000000, 0.0008749000000000 ] - [ 0.0010986500000000, -0.0009193900000000, -0.0003725700000000 ] - [ -0.0000359500000000, -0.0010606700000000, 0.0013003300000000 ] - [ 0.0002221000000000, -0.0000236700000000, 0.0004688800000000 ] - [ -0.0007878100000000, -0.0000064000000000, -0.0004727200000000 ] - [ -0.0015112700000000, 0.0007958700000000, -0.0008436000000000 ] - [ 0.0019894400000000, 0.0035494900000000, -0.0014512800000000 ] - [ 0.0021130000000000, 0.0004355700000000, -0.0000369300000000 ] - [ 0.0000945500000000, -0.0003263200000000, 0.0003039900000000 ] - [ 0.0017339700000000, -0.0011968000000000, 0.0011312800000000 ] - [ 0.0016430800000000, 0.0005578300000000, 0.0039126400000000 ] - [ 0.0002841500000000, 0.0000833800000000, 0.0005739700000000 ] - [ -0.0024432300000000, -0.0031248500000000, 0.0008147300000000 ] - [ -0.0001105000000000, -0.0006969100000000, 0.0005754800000000 ] - [ -0.0008484400000000, -0.0069083400000000, -0.0022995700000000 ] - [ 0.0002811800000000, 0.0009376000000000, 0.0005642200000000 ] - [ 0.0000150000000000, 0.0001434000000000, -0.0001939300000000 ] - [ -0.0002121300000000, 0.0005353800000000, -0.0000689300000000 ] - [ -0.0003569900000000, 0.0001689600000000, -0.0007540800000000 ] - [ -0.0001301300000000, -0.0001570100000000, -0.0001861000000000 ] - [ 0.0002211600000000, 0.0005360700000000, 0.0000402000000000 ] - [ -0.0000816800000000, 0.0005315500000000, 0.0002011800000000 ] - [ -0.0041356300000000, 0.0055436900000000, 0.0064233900000000 ] - [ -0.0003847400000000, -0.0000547800000000, 0.0005667800000000 ] - [ 0.0000358900000000, 0.0001618800000000, -0.0004360700000000 ] - [ 0.0001823500000000, -0.0004305800000000, -0.0002634500000000 ] - [ -0.0003414800000000, -0.0003576000000000, -0.0010923000000000 ] - [ 0.0000475700000000, -0.0001922100000000, -0.0003078800000000 ] - [ 0.0012120500000000, 0.0005139100000000, 0.0017178700000000 ] - [ 0.0001303500000000, -0.0000225800000000, -0.0001518600000000 ] - [ 0.0011324900000000, 0.0011247800000000, 0.0015385900000000 ] - [ -0.0006589000000000, -0.0009801100000000, 0.0002312000000000 ] - [ 0.0001232300000000, -0.0001563500000000, -0.0001550100000000 ] - [ -0.0006430500000000, 0.0001340800000000, 0.0000904500000000 ] - [ 0.0001672200000000, -0.0009714000000000, -0.0017564500000000 ] - [ -0.0002925800000000, -0.0002649800000000, -0.0001802300000000 ] - [ -0.0001685900000000, 0.0017704700000000, -0.0005399200000000 ] - [ 0.0003962300000000, 0.0000790200000000, -0.0001819000000000 ] - [ -0.0019196600000000, 0.0024905200000000, -0.0004059200000000 ] - [ -0.0003625400000000, -0.0001514900000000, -0.0002062600000000 ] - [ 0.0000955800000000, 0.0001719900000000, 0.0000049200000000 ] - [ -0.0024624300000000, 0.0041835900000000, 0.0041630100000000 ] - [ -0.0006399000000000, -0.0004832700000000, -0.0009181500000000 ] - [ -0.0005284900000000, 0.0003436100000000, -0.0003743900000000 ] - [ 0.0006628300000000, 0.0000806700000000, -0.0004485300000000 ] - [ -0.0002682600000000, 0.0004568100000000, -0.0003665500000000 ] - [ 0.0002472300000000, 0.0011343100000000, 0.0000562500000000 ] - [ 0.0619814200000000, -0.0068228900000000, 0.0585899500000000 ] - [ -0.0002485100000000, -0.0002580000000000, -0.0002206600000000 ] - [ -0.0000262900000000, 0.0002189400000000, 0.0003434000000000 ] - [ 0.0000731500000000, -0.0001217500000000, -0.0007133800000000 ] - [ -0.0002746500000000, 0.0001218900000000, -0.0001314900000000 ] - [ 0.0003523500000000, 0.0003353700000000, 0.0003715000000000 ] - [ 0.0001010400000000, -0.0001554600000000, -0.0005196800000000 ] - [ -0.0003330400000000, -0.0006149500000000, 0.0010773900000000 ] - [ -0.0004654800000000, 0.0000817700000000, -0.0025579500000000 ] - [ -0.0000910900000000, -0.0000672600000000, -0.0000897400000000 ] - [ 0.0000151100000000, 0.0006440500000000, 0.0001131400000000 ] - [ 0.0007454300000000, 0.0002154700000000, -0.0005086100000000 ] - [ 0.0002054000000000, -0.0002977300000000, -0.0000420700000000 ] - [ -0.0000075300000000, 0.0005715600000000, -0.0001433400000000 ] - [ 0.0001396600000000, -0.0003230200000000, 0.0001273000000000 ] - [ -0.0009248200000000, -0.0002619000000000, -0.0001561400000000 ] - [ -0.0214347200000000, -0.0001852000000000, -0.0119713500000000 ] - [ 0.0002724700000000, 0.0004625400000000, 0.0004169500000000 ] - [ 0.0001879900000000, 0.0000102400000000, -0.0000278400000000 ] - [ 0.0001302400000000, 0.0001205000000000, 0.0001224400000000 ] - [ 0.0001433000000000, -0.0000400900000000, 0.0001130900000000 ] - [ -0.0003640300000000, -0.0005360500000000, -0.0006031600000000 ] - [ -0.0001733100000000, -0.0001231400000000, 0.0002375200000000 ] - [ -0.0006890000000000, 0.0001521200000000, -0.0001660900000000 ] - [ -0.0436201000000000, 0.0010411700000000, -0.0584980700000000 ] - [ -0.0000001800000000, -0.0000617400000000, -0.0000349300000000 ] - [ -0.0000477800000000, -0.0000873300000000, -0.0000727500000000 ] - [ 0.0000953200000000, 0.0000092300000000, 0.0001848300000000 ] - [ 0.0004683300000000, -0.0002468100000000, 0.0001870200000000 ] - [ -0.0000057300000000, -0.0000025000000000, -0.0000238500000000 ] - [ -0.0001344200000000, -0.0000549100000000, 0.0000901800000000 ] - [ 0.0001349200000000, 0.0000283800000000, 0.0000538100000000 ] - [ -0.0008554500000000, -0.0004244500000000, 0.0002695100000000 ] - [ 0.0000217900000000, -0.0003019000000000, 0.0000835300000000 ] - [ 0.0000309900000000, 0.0001732700000000, 0.0001355000000000 ] - [ -0.0006135800000000, -0.0004025600000000, -0.0004087300000000 ] - [ -0.0001103300000000, -0.0001106000000000, -0.0000461900000000 ] - [ 0.0000415300000000, 0.0002908900000000, 0.0000431600000000 ] - [ -0.0000239500000000, -0.0000679100000000, -0.0003454600000000 ] - [ 0.0001371800000000, 0.0003960500000000, 0.0001386200000000 ] - [ 0.0009569100000000, 0.0022235400000000, 0.0004257700000000 ] - [ 0.0000909100000000, -0.0001820800000000, 0.0002153200000000 ] - [ 0.0000389500000000, -0.0002001300000000, 0.0000076200000000 ] - [ -0.0009134200000000, -0.0002481500000000, 0.0005606500000000 ] - [ -0.0001090900000000, -0.0000372900000000, 0.0002346500000000 ] - [ 0.0002841700000000, -0.0006219500000000, -0.0000014100000000 ] - [ 0.0000079500000000, -0.0001443300000000, -0.0001645500000000 ] - [ 0.0005837600000000, 0.0004720700000000, 0.0003762700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0098530700000000, 0.0027463400000000, -0.0019250100000000 ] - [ -0.0001317300000000, -0.0001197300000000, -0.0007204900000000 ] - [ -0.0008938600000000, 0.0011226600000000, 0.0005156500000000 ] - [ 0.0002376300000000, 0.0008458500000000, -0.0014544200000000 ] - [ -0.0000187700000000, -0.0001825200000000, -0.0003155300000000 ] - [ 0.0009879900000000, 0.0002043900000000, 0.0003292500000000 ] - [ 0.0012977700000000, -0.0009841500000000, 0.0006889400000000 ] - [ -0.0022009300000000, -0.0033397900000000, 0.0015800800000000 ] - [ -0.0018627900000000, -0.0001561500000000, 0.0005311100000000 ] - [ 0.0001627100000000, 0.0000759400000000, -0.0007827800000000 ] - [ -0.0019778100000000, 0.0014233400000000, -0.0016557100000000 ] - [ -0.0018626800000000, -0.0008074000000000, -0.0034094800000000 ] - [ -0.0005424500000000, -0.0003401500000000, -0.0010479800000000 ] - [ 0.0021968900000000, 0.0033840500000000, -0.0002899500000000 ] - [ 0.0003639600000000, 0.0004489000000000, -0.0000986500000000 ] - [ 0.0010772900000000, 0.0071534000000000, 0.0018436700000000 ] - [ -0.0003014200000000, -0.0010063200000000, -0.0006523200000000 ] - [ -0.0000199500000000, -0.0001001200000000, 0.0002479000000000 ] - [ 0.0002169000000000, -0.0005798700000000, 0.0001296900000000 ] - [ 0.0003543800000000, -0.0001186600000000, 0.0006967800000000 ] - [ 0.0001373600000000, 0.0002024700000000, 0.0002394700000000 ] - [ -0.0002189700000000, -0.0005770300000000, -0.0001002200000000 ] - [ 0.0000781800000000, -0.0004913200000000, -0.0002564600000000 ] - [ 0.0040793100000000, -0.0055239700000000, -0.0062888300000000 ] - [ 0.0006325600000000, 0.0002516000000000, -0.0004700700000000 ] - [ 0.0002138400000000, -0.0003641500000000, 0.0003454900000000 ] - [ -0.0004703600000000, 0.0006769800000000, 0.0001607100000000 ] - [ 0.0000841300000000, 0.0001506000000000, 0.0011891700000000 ] - [ -0.0002938200000000, -0.0000111000000000, 0.0002120200000000 ] - [ -0.0014395000000000, -0.0002864500000000, -0.0016428200000000 ] - [ 0.0001191900000000, -0.0001793500000000, 0.0002468800000000 ] - [ -0.0008788800000000, -0.0009159200000000, -0.0016370400000000 ] - [ 0.0010017000000000, 0.0014450900000000, -0.0002178600000000 ] - [ 0.0002007900000000, -0.0002972600000000, 0.0001259400000000 ] - [ 0.0003145000000000, 0.0003196100000000, -0.0001111300000000 ] - [ -0.0004914300000000, 0.0005089800000000, 0.0017634100000000 ] - [ -0.0000363500000000, -0.0001885200000000, 0.0001517900000000 ] - [ -0.0001558500000000, -0.0013264000000000, 0.0005535100000000 ] - [ -0.0000697900000000, -0.0005319000000000, 0.0002110100000000 ] - [ 0.0022604200000000, -0.0020470900000000, 0.0003759100000000 ] - [ 0.0002079100000000, -0.0001754100000000, -0.0002111200000000 ] - [ -0.0002480700000000, 0.0001530700000000, 0.0004026100000000 ] - [ 0.0026437100000000, -0.0045411200000000, -0.0037480400000000 ] - [ 0.0007802800000000, 0.0008020000000000, 0.0005138000000000 ] - [ 0.0006879200000000, -0.0000263500000000, 0.0007796700000000 ] - [ -0.0005122000000000, -0.0004105800000000, 0.0000294300000000 ] - [ 0.0001175100000000, -0.0001334400000000, -0.0000387000000000 ] - [ -0.0004023200000000, -0.0014589000000000, 0.0003588000000000 ] - [ -0.0602954300000000, 0.0061759600000000, -0.0576278100000000 ] - [ 0.0002367000000000, 0.0002223200000000, 0.0004620400000000 ] - [ 0.0000335800000000, -0.0001877200000000, -0.0001008800000000 ] - [ -0.0000632600000000, 0.0000982800000000, 0.0004705300000000 ] - [ 0.0002808800000000, -0.0001502600000000, 0.0003760100000000 ] - [ -0.0003424800000000, -0.0003031700000000, -0.0006152200000000 ] - [ -0.0001091700000000, 0.0001189200000000, 0.0002747000000000 ] - [ 0.0003161800000000, 0.0006405800000000, -0.0008335900000000 ] - [ 0.0002742600000000, 0.0003229100000000, 0.0025322400000000 ] - [ -0.0001115300000000, -0.0003397800000000, 0.0001389000000000 ] - [ 0.0001849400000000, -0.0002370900000000, -0.0000596300000000 ] - [ -0.0005391700000000, -0.0006123800000000, 0.0004584500000000 ] - [ -0.0000070600000000, -0.0001055800000000, 0.0000938400000000 ] - [ 0.0002096500000000, -0.0001654900000000, 0.0000923400000000 ] - [ -0.0003394300000000, -0.0000857500000000, -0.0001775500000000 ] - [ 0.0007258100000000, 0.0006693900000000, 0.0002141800000000 ] - [ 0.0212157500000000, 0.0003739600000000, 0.0118104200000000 ] - [ -0.0004507300000000, -0.0003949700000000, -0.0002965500000000 ] - [ -0.0000067500000000, -0.0000747200000000, 0.0001477700000000 ] - [ 0.0000520300000000, -0.0000607300000000, -0.0002397600000000 ] - [ 0.0000385600000000, 0.0001028200000000, 0.0000036900000000 ] - [ 0.0005443600000000, 0.0004724800000000, 0.0004833800000000 ] - [ -0.0000090700000000, 0.0001881900000000, -0.0003552700000000 ] - [ 0.0005106500000000, -0.0002149900000000, 0.0002881400000000 ] - [ 0.0419199300000000, -0.0005409700000000, 0.0571992000000000 ] - [ -0.0002397500000000, -0.0000951500000000, 0.0000636200000000 ] - [ 0.0002898100000000, 0.0002439700000000, 0.0001025000000000 ] - [ 0.0001429000000000, -0.0001677200000000, -0.0002143800000000 ] - [ -0.0002230900000000, 0.0000874500000000, -0.0001575500000000 ] - [ 0.0002463700000000, 0.0001593600000000, -0.0000055700000000 ] - [ -0.0001054800000000, -0.0001006400000000, -0.0001187300000000 ] - [ -0.0003693500000000, 0.0001284500000000, -0.0000231600000000 ] - [ 0.0008810800000000, 0.0009557600000000, -0.0004545000000000 ] - [ -0.0000080100000000, -0.0002183400000000, 0.0001031300000000 ] - [ -0.0000424900000000, 0.0003459200000000, 0.0000454500000000 ] - [ 0.0006022200000000, -0.0001128900000000, 0.0002194300000000 ] - [ 0.0001014300000000, -0.0004105800000000, 0.0002289700000000 ] - [ -0.0000541900000000, 0.0002282000000000, -0.0002256600000000 ] - [ 0.0000348700000000, -0.0004522700000000, 0.0001589900000000 ] - [ -0.0001250600000000, 0.0001222600000000, 0.0000390800000000 ] - [ -0.0008778600000000, -0.0021332600000000, -0.0007756600000000 ] - [ 0.0000081400000000, 0.0000490800000000, 0.0001346700000000 ] - [ -0.0001367100000000, 0.0003291900000000, 0.0003399800000000 ] - [ 0.0008010700000000, 0.0001018100000000, -0.0009041700000000 ] - [ 0.0000128300000000, -0.0000943200000000, 0.0001152800000000 ] - [ -0.0003843300000000, 0.0007536100000000, -0.0003474400000000 ] - [ 0.0000902700000000, 0.0000119400000000, -0.0001847000000000 ] - [ -0.0004857300000000, -0.0003381900000000, -0.0000272500000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0049443600000000, -0.0004243700000000, -0.0085799600000000 ] - [ 0.0029258800000000, 0.0023107400000000, 0.0000498500000000 ] - [ 0.0004559900000000, 0.0002401300000000, 0.0000094700000000 ] - [ -0.0010598500000000, -0.0003647700000000, 0.0007087600000000 ] - [ 0.0019370100000000, -0.0001414100000000, -0.0002567900000000 ] - [ -0.0008385700000000, 0.0007575800000000, -0.0000972900000000 ] - [ -0.0006979800000000, -0.0000995500000000, 0.0006840200000000 ] - [ 0.0000624100000000, -0.0001570200000000, -0.0002308000000000 ] - [ 0.0019320400000000, -0.0000368800000000, -0.0003255100000000 ] - [ -0.0001932900000000, 0.0003470000000000, -0.0002089600000000 ] - [ 0.0005194500000000, 0.0000645400000000, -0.0004627600000000 ] - [ -0.0032069100000000, -0.0030147400000000, -0.0050484700000000 ] - [ 0.0057618500000000, 0.0006340700000000, 0.0024597200000000 ] - [ -0.0040936500000000, 0.0018760200000000, 0.0022551400000000 ] - [ 0.0003127300000000, -0.0000148200000000, 0.0005387000000000 ] - [ -0.0001765000000000, 0.0002082300000000, -0.0005144600000000 ] - [ 0.0004544300000000, 0.0000923000000000, 0.0001215100000000 ] - [ 0.0003775800000000, -0.0007992100000000, 0.0000797400000000 ] - [ -0.0001326400000000, -0.0000199600000000, 0.0000860900000000 ] - [ 0.0005653600000000, 0.0012309900000000, 0.0006194900000000 ] - [ -0.0016924100000000, -0.0006575000000000, -0.0002389100000000 ] - [ 0.0006563000000000, -0.0006276200000000, -0.0001896500000000 ] - [ -0.0002523400000000, 0.0000134000000000, -0.0000863400000000 ] - [ 0.0004572100000000, 0.0001617700000000, 0.0004139400000000 ] - [ -0.0002598700000000, -0.0000726000000000, 0.0003658700000000 ] - [ 0.0003826500000000, -0.0002358800000000, -0.0000208300000000 ] - [ -0.0004984300000000, 0.0003424200000000, 0.0003656800000000 ] - [ -0.0001111700000000, -0.0017155700000000, 0.0064552300000000 ] - [ -0.0005915300000000, 0.0000263300000000, -0.0008814200000000 ] - [ 0.0004772700000000, -0.0000007400000000, -0.0001588700000000 ] - [ -0.0000539600000000, -0.0002688300000000, -0.0000846000000000 ] - [ 0.0005119000000000, 0.0000334600000000, -0.0001278300000000 ] - [ -0.0014925600000000, -0.0009438500000000, 0.0008058000000000 ] - [ 0.0000358700000000, -0.0001271700000000, -0.0000207200000000 ] - [ -0.0006438900000000, 0.0000281200000000, 0.0000936700000000 ] - [ 0.0014100300000000, -0.0000140800000000, 0.0003915500000000 ] - [ -0.0028917000000000, -0.0001810700000000, 0.0000937000000000 ] - [ 0.0014024500000000, 0.0016167400000000, 0.0007812700000000 ] - [ 0.0001924200000000, -0.0004368200000000, -0.0001890800000000 ] - [ 0.0001304500000000, 0.0002877000000000, 0.0000286100000000 ] - [ -0.0008495200000000, -0.0002366800000000, -0.0004041800000000 ] - [ 0.0005559700000000, -0.0001706800000000, 0.0001841100000000 ] - [ -0.0000127600000000, 0.0000053600000000, 0.0003789600000000 ] - [ -0.0005511700000000, 0.0002077500000000, 0.0019917600000000 ] - [ -0.0044460200000000, 0.0016342300000000, -0.0011240600000000 ] - [ -0.0001698700000000, -0.0024506300000000, -0.0019921300000000 ] - [ -0.0002429400000000, 0.0002351600000000, -0.0002127100000000 ] - [ 0.0000842000000000, -0.0000300100000000, 0.0003589200000000 ] - [ -0.0004452200000000, 0.0002881200000000, 0.0007371000000000 ] - [ -0.0007966700000000, -0.0004509800000000, 0.0001734000000000 ] - [ -0.0001607600000000, -0.0001182500000000, 0.0001619000000000 ] - [ 0.0007503200000000, -0.0015924600000000, -0.0013344400000000 ] - [ -0.0005296600000000, 0.0001515600000000, 0.0002170000000000 ] - [ 0.0001817000000000, -0.0000612100000000, 0.0000325900000000 ] - [ 0.0007271600000000, 0.0005634100000000, -0.0008747800000000 ] - [ -0.0005500300000000, 0.0001792600000000, -0.0004307300000000 ] - [ 0.0774490500000000, 0.0332568600000000, -0.1474237700000000 ] - [ -0.0007347500000000, -0.0002150100000000, 0.0000465400000000 ] - [ 0.0000275900000000, 0.0001450600000000, 0.0000549600000000 ] - [ 0.0002403400000000, 0.0000322400000000, -0.0000857700000000 ] - [ -0.0018197300000000, 0.0004469600000000, 0.0003479500000000 ] - [ 0.0001897200000000, 0.0002167600000000, -0.0000217100000000 ] - [ 0.0001593100000000, -0.0003972600000000, -0.0001062400000000 ] - [ -0.0003695000000000, 0.0003236900000000, -0.0000123500000000 ] - [ -0.0001331800000000, -0.0002190300000000, -0.0002793900000000 ] - [ 0.0002878100000000, 0.0003538400000000, 0.0000387500000000 ] - [ 0.0002358600000000, 0.0000757600000000, -0.0000290900000000 ] - [ -0.0006235900000000, 0.0008860900000000, -0.0004203800000000 ] - [ 0.0002306100000000, -0.0000991400000000, -0.0000563000000000 ] - [ -0.0000283000000000, -0.0000887400000000, -0.0001548000000000 ] - [ -0.0004222300000000, -0.0016117100000000, 0.0009605500000000 ] - [ 0.0007844500000000, -0.0002158900000000, 0.0007879800000000 ] - [ -0.0004994500000000, -0.0000608600000000, -0.0008873400000000 ] - [ 0.0003347200000000, -0.0000563700000000, -0.0000010300000000 ] - [ 0.0002089800000000, 0.0001623900000000, 0.0000516200000000 ] - [ 0.0007117500000000, 0.0008017000000000, 0.0005901000000000 ] - [ 0.0004380600000000, -0.0003233900000000, -0.0000910500000000 ] - [ 0.0001399100000000, 0.0001092500000000, -0.0000631600000000 ] - [ -0.0009181200000000, -0.0000683900000000, -0.0000421600000000 ] - [ 0.0003876000000000, 0.0000097000000000, -0.0001162700000000 ] - [ -0.0837663500000000, -0.0330347200000000, 0.1524912400000000 ] - [ 0.0003699700000000, -0.0003736200000000, 0.0000264000000000 ] - [ -0.0000011600000000, 0.0002960500000000, 0.0000696700000000 ] - [ 0.0000128200000000, -0.0002132500000000, -0.0001710800000000 ] - [ 0.0004245200000000, -0.0010463000000000, 0.0006755600000000 ] - [ 0.0000154100000000, 0.0002755600000000, -0.0000745300000000 ] - [ -0.0001168200000000, -0.0001713100000000, -0.0001135000000000 ] - [ 0.0002164700000000, 0.0003206500000000, 0.0001914500000000 ] - [ 0.0045108500000000, 0.0023804600000000, -0.0036120100000000 ] - [ 0.0001203700000000, -0.0001089300000000, 0.0002025100000000 ] - [ -0.0000116100000000, 0.0001073900000000, 0.0001518400000000 ] - [ -0.0002688700000000, -0.0004896500000000, -0.0001878300000000 ] - [ 0.0016737100000000, 0.0005431800000000, -0.0000901400000000 ] - [ -0.0000287900000000, -0.0001110200000000, -0.0002115000000000 ] - [ -0.0000530100000000, 0.0001039800000000, -0.0001212900000000 ] - [ 0.0000624800000000, -0.0000140300000000, 0.0001382800000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0051245600000000, 0.0006374700000000, 0.0086030100000000 ] - [ -0.0031214500000000, -0.0024861900000000, 0.0000969300000000 ] - [ -0.0002532400000000, -0.0000353900000000, 0.0001367200000000 ] - [ 0.0012543200000000, 0.0001642300000000, -0.0008472100000000 ] - [ -0.0017337000000000, -0.0000773400000000, 0.0004044800000000 ] - [ 0.0010280400000000, -0.0005428800000000, -0.0000555300000000 ] - [ 0.0005019000000000, -0.0000964600000000, -0.0008404800000000 ] - [ -0.0002650000000000, 0.0003581500000000, 0.0003750200000000 ] - [ -0.0016333800000000, 0.0002815200000000, 0.0008078400000000 ] - [ 0.0004373400000000, -0.0005873000000000, -0.0002669500000000 ] - [ -0.0007718800000000, 0.0001798200000000, -0.0000244000000000 ] - [ 0.0029290600000000, 0.0027210600000000, 0.0055068800000000 ] - [ -0.0060509900000000, -0.0009044700000000, -0.0029762900000000 ] - [ 0.0037869300000000, -0.0016372500000000, -0.0017778700000000 ] - [ -0.0000516600000000, -0.0002295900000000, -0.0000524700000000 ] - [ 0.0004251500000000, 0.0000407400000000, 0.0000323300000000 ] - [ -0.0004767500000000, -0.0001290800000000, -0.0001859000000000 ] - [ -0.0003775400000000, 0.0008311600000000, -0.0000238300000000 ] - [ 0.0001346400000000, -0.0000193100000000, -0.0000296400000000 ] - [ -0.0005574200000000, -0.0011823900000000, -0.0006758700000000 ] - [ 0.0016987200000000, 0.0007155300000000, 0.0003001300000000 ] - [ -0.0006467300000000, 0.0005793700000000, 0.0001336400000000 ] - [ 0.0002478100000000, 0.0000308100000000, 0.0000308400000000 ] - [ -0.0004539000000000, -0.0002016700000000, -0.0003573700000000 ] - [ 0.0005016000000000, 0.0002736000000000, -0.0002709500000000 ] - [ -0.0001316100000000, 0.0000334900000000, -0.0000750200000000 ] - [ 0.0002465600000000, -0.0001401900000000, -0.0004665500000000 ] - [ -0.0000924300000000, 0.0015064100000000, -0.0062844600000000 ] - [ 0.0003411400000000, -0.0002310800000000, 0.0008033000000000 ] - [ -0.0007191900000000, 0.0002029500000000, 0.0002475300000000 ] - [ 0.0002990300000000, 0.0000672100000000, 0.0001785000000000 ] - [ -0.0002591100000000, 0.0001683900000000, 0.0000380200000000 ] - [ 0.0017816900000000, 0.0013399600000000, -0.0007675900000000 ] - [ 0.0003001200000000, -0.0003249400000000, -0.0000041100000000 ] - [ 0.0003096700000000, 0.0004230900000000, -0.0001206300000000 ] - [ -0.0017356500000000, -0.0004327300000000, -0.0003598100000000 ] - [ 0.0025648000000000, -0.0002688300000000, -0.0001169900000000 ] - [ -0.0017326400000000, -0.0011417200000000, -0.0007470700000000 ] - [ 0.0001337500000000, -0.0000199200000000, 0.0002138400000000 ] - [ 0.0002012900000000, 0.0001647400000000, -0.0000554500000000 ] - [ 0.0006871600000000, -0.0000840400000000, -0.0000137500000000 ] - [ -0.0007026900000000, 0.0004847100000000, 0.0002257900000000 ] - [ 0.0001600800000000, -0.0003226900000000, 0.0000385300000000 ] - [ 0.0006995600000000, 0.0001185800000000, -0.0023876500000000 ] - [ 0.0046422300000000, -0.0013407100000000, 0.0015471400000000 ] - [ 0.0003434100000000, 0.0021098000000000, 0.0015617600000000 ] - [ 0.0000907600000000, 0.0000852500000000, -0.0001958300000000 ] - [ -0.0002362900000000, -0.0002927400000000, 0.0000524100000000 ] - [ 0.0004177500000000, -0.0002362000000000, -0.0009241500000000 ] - [ 0.0007851000000000, 0.0004179700000000, 0.0000741000000000 ] - [ 0.0001701900000000, 0.0001465400000000, 0.0000833200000000 ] - [ -0.0007550300000000, 0.0015495200000000, 0.0010776200000000 ] - [ 0.0005415900000000, -0.0001794100000000, 0.0000325600000000 ] - [ -0.0001712700000000, 0.0000894100000000, -0.0002742800000000 ] - [ -0.0007453600000000, -0.0005990800000000, 0.0006345800000000 ] - [ 0.0005370900000000, -0.0001489700000000, 0.0006711000000000 ] - [ -0.0755177800000000, -0.0335299600000000, 0.1499323100000000 ] - [ 0.0005367500000000, -0.0001990600000000, 0.0000041400000000 ] - [ 0.0001723500000000, 0.0002629700000000, -0.0000058000000000 ] - [ -0.0000423100000000, -0.0004394500000000, 0.0000356000000000 ] - [ 0.0020093500000000, -0.0008435900000000, -0.0002977400000000 ] - [ 0.0000066800000000, 0.0001911900000000, -0.0000281100000000 ] - [ -0.0003586500000000, -0.0000127600000000, 0.0000574800000000 ] - [ 0.0001696400000000, 0.0000868400000000, 0.0000609200000000 ] - [ -0.0000344700000000, 0.0001424900000000, 0.0001543400000000 ] - [ -0.0004675100000000, -0.0002879000000000, 0.0000803700000000 ] - [ -0.0000545500000000, -0.0001397800000000, 0.0001490900000000 ] - [ 0.0008060300000000, -0.0008051500000000, 0.0003025300000000 ] - [ -0.0000483500000000, 0.0001622100000000, 0.0001748800000000 ] - [ 0.0002081100000000, 0.0000236400000000, 0.0000331500000000 ] - [ 0.0002580200000000, 0.0016913100000000, -0.0010915800000000 ] - [ -0.0009607000000000, 0.0001519000000000, -0.0006613900000000 ] - [ 0.0002429200000000, 0.0002203600000000, 0.0008488100000000 ] - [ -0.0005752400000000, -0.0000992600000000, 0.0000296900000000 ] - [ 0.0000333900000000, -0.0000041100000000, -0.0000216400000000 ] - [ -0.0004531900000000, -0.0009686700000000, -0.0006255800000000 ] - [ -0.0001972700000000, 0.0001654700000000, 0.0001198900000000 ] - [ 0.0001053100000000, 0.0000495300000000, 0.0000321600000000 ] - [ 0.0006754700000000, -0.0000907800000000, 0.0000165600000000 ] - [ -0.0006268100000000, 0.0001463800000000, 0.0001458000000000 ] - [ 0.0816003100000000, 0.0342774100000000, -0.1555577100000000 ] - [ -0.0003596700000000, -0.0001430300000000, 0.0001551400000000 ] - [ -0.0000102100000000, 0.0002236400000000, 0.0001104000000000 ] - [ -0.0000227500000000, -0.0003041600000000, -0.0000094500000000 ] - [ -0.0004388900000000, 0.0005210800000000, -0.0004895800000000 ] - [ -0.0000252400000000, 0.0002453700000000, -0.0001050100000000 ] - [ 0.0001273300000000, -0.0003476400000000, -0.0000679300000000 ] - [ -0.0002051100000000, 0.0001976800000000, -0.0000127500000000 ] - [ -0.0043739300000000, -0.0022003300000000, 0.0033348200000000 ] - [ -0.0000223500000000, -0.0000204900000000, 0.0001456800000000 ] - [ -0.0000871200000000, 0.0000269000000000, 0.0001971200000000 ] - [ 0.0001697600000000, 0.0003518900000000, -0.0001635200000000 ] - [ -0.0017596400000000, -0.0006797300000000, 0.0004396100000000 ] - [ -0.0000657100000000, 0.0002390100000000, -0.0001351000000000 ] - [ 0.0001511900000000, -0.0002351300000000, -0.0002278300000000 ] - [ 0.0000358400000000, 0.0001448200000000, 0.0002104100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011942700000000, -0.0060549400000000, 0.0044942900000000 ] - [ 0.0022383100000000, 0.0014306400000000, -0.0003458600000000 ] - [ 0.0001880800000000, 0.0004577900000000, 0.0000818600000000 ] - [ -0.0008799800000000, 0.0002697300000000, 0.0017461300000000 ] - [ -0.0002719600000000, 0.0006034700000000, 0.0004284300000000 ] - [ 0.0005395900000000, 0.0013058400000000, -0.0005932100000000 ] - [ -0.0007508900000000, -0.0000875400000000, -0.0010194200000000 ] - [ 0.0001475300000000, -0.0006805600000000, -0.0003639900000000 ] - [ -0.0003256000000000, 0.0015333200000000, 0.0001108600000000 ] - [ -0.0005800500000000, 0.0021645400000000, 0.0002365900000000 ] - [ 0.0002368000000000, 0.0000180800000000, -0.0000554800000000 ] - [ -0.0020597400000000, -0.0039333500000000, -0.0032058300000000 ] - [ -0.0001038000000000, -0.0023214000000000, -0.0006235800000000 ] - [ 0.0003651600000000, 0.0026013900000000, 0.0036730800000000 ] - [ 0.0003955300000000, 0.0007124800000000, 0.0003945400000000 ] - [ -0.0000783800000000, 0.0001936400000000, -0.0008533000000000 ] - [ -0.0013095200000000, -0.0005283200000000, 0.0002071400000000 ] - [ -0.0000190800000000, -0.0014773400000000, 0.0001108700000000 ] - [ -0.0000198900000000, -0.0001194100000000, -0.0000059300000000 ] - [ 0.0005613500000000, 0.0015162400000000, -0.0000852400000000 ] - [ -0.0006600600000000, 0.0009330300000000, -0.0000316300000000 ] - [ 0.0000393500000000, -0.0010967700000000, -0.0000930100000000 ] - [ 0.0000258000000000, -0.0003863400000000, 0.0001270900000000 ] - [ 0.0004313500000000, 0.0001653300000000, 0.0003702500000000 ] - [ 0.0000454700000000, -0.0001783100000000, 0.0001347500000000 ] - [ 0.0004945000000000, -0.0006424500000000, -0.0001559900000000 ] - [ -0.0002030800000000, 0.0004318300000000, -0.0002141800000000 ] - [ -0.0018559300000000, 0.0016608700000000, 0.0049734400000000 ] - [ 0.0000205300000000, 0.0002118300000000, 0.0000399300000000 ] - [ -0.0001705700000000, 0.0004182100000000, -0.0005619300000000 ] - [ -0.0000091300000000, -0.0004311000000000, -0.0000235500000000 ] - [ 0.0001263600000000, -0.0002615900000000, 0.0004436300000000 ] - [ 0.0018434600000000, 0.0041110700000000, 0.0000706400000000 ] - [ 0.0002021200000000, -0.0008830100000000, -0.0000331200000000 ] - [ -0.0004572400000000, 0.0001150200000000, 0.0000170400000000 ] - [ 0.0005688500000000, 0.0003990000000000, 0.0007403200000000 ] - [ -0.0005271600000000, 0.0007648200000000, -0.0001344000000000 ] - [ 0.0006178400000000, -0.0001625600000000, -0.0018954700000000 ] - [ -0.0000086500000000, -0.0008833800000000, -0.0003054900000000 ] - [ 0.0003142300000000, 0.0002116100000000, 0.0000865600000000 ] - [ 0.0001364700000000, -0.0005285400000000, -0.0000176500000000 ] - [ 0.0005065100000000, -0.0013910300000000, 0.0002793000000000 ] - [ -0.0003072000000000, 0.0003185200000000, 0.0005091700000000 ] - [ -0.0003101200000000, 0.0003355400000000, 0.0015509100000000 ] - [ 0.0008396500000000, 0.0013503300000000, -0.0001119800000000 ] - [ -0.0013460600000000, -0.0010954300000000, -0.0016444600000000 ] - [ -0.0000871700000000, -0.0000024300000000, -0.0002528400000000 ] - [ -0.0001132700000000, -0.0002248100000000, 0.0003536900000000 ] - [ -0.0012395000000000, 0.0014023400000000, 0.0035309600000000 ] - [ -0.0004726400000000, -0.0003576300000000, 0.0002270000000000 ] - [ -0.0001916400000000, -0.0002527000000000, 0.0001248400000000 ] - [ -0.0006741600000000, -0.0022121500000000, -0.0022129100000000 ] - [ -0.0000338000000000, -0.0000254900000000, -0.0001242300000000 ] - [ -0.0000327700000000, -0.0002273500000000, -0.0002601200000000 ] - [ 0.0004724700000000, -0.0004592500000000, 0.0002770800000000 ] - [ -0.0004697200000000, 0.0007412900000000, -0.0001648900000000 ] - [ 0.0247881200000000, 0.0644611900000000, -0.0634909100000000 ] - [ -0.0003279900000000, -0.0005778400000000, 0.0001342300000000 ] - [ 0.0000746700000000, 0.0000360200000000, 0.0000100900000000 ] - [ 0.0000766300000000, 0.0001044800000000, -0.0002042800000000 ] - [ 0.0015287300000000, -0.0002554100000000, -0.0001963000000000 ] - [ 0.0001191900000000, -0.0002718000000000, 0.0001150000000000 ] - [ 0.0000142700000000, -0.0004638400000000, 0.0000778900000000 ] - [ -0.0002241000000000, 0.0004309900000000, 0.0001130400000000 ] - [ 0.0005843700000000, -0.0010898900000000, -0.0003209100000000 ] - [ 0.0001096300000000, 0.0002420000000000, -0.0000165100000000 ] - [ 0.0001736600000000, 0.0001596500000000, -0.0000708300000000 ] - [ -0.0000165900000000, 0.0023443500000000, -0.0003071600000000 ] - [ 0.0000455300000000, 0.0001039800000000, 0.0001025100000000 ] - [ 0.0001774700000000, 0.0001166300000000, 0.0000316200000000 ] - [ -0.0011582800000000, 0.0005170900000000, -0.0001816900000000 ] - [ 0.0004767500000000, -0.0009681900000000, 0.0007402300000000 ] - [ -0.0007638600000000, 0.0002184000000000, -0.0007102600000000 ] - [ 0.0001397700000000, -0.0000098700000000, -0.0000271500000000 ] - [ 0.0003661000000000, 0.0003007100000000, 0.0001017300000000 ] - [ 0.0016517300000000, -0.0000077200000000, 0.0001313400000000 ] - [ 0.0002038800000000, -0.0001947100000000, 0.0001649300000000 ] - [ 0.0000992000000000, 0.0001347000000000, 0.0000170700000000 ] - [ 0.0001168400000000, 0.0007291900000000, -0.0002097400000000 ] - [ 0.0002826900000000, -0.0001851400000000, -0.0001227000000000 ] - [ -0.0338925500000000, -0.0635199600000000, 0.0832717100000000 ] - [ 0.0001211200000000, -0.0002333500000000, 0.0001543700000000 ] - [ -0.0000415100000000, 0.0003582300000000, 0.0001330600000000 ] - [ 0.0000401900000000, -0.0001180900000000, -0.0001567300000000 ] - [ -0.0007874100000000, 0.0001788800000000, -0.0004070000000000 ] - [ -0.0000217000000000, 0.0004267400000000, -0.0001752200000000 ] - [ -0.0000824000000000, -0.0002476400000000, -0.0000515800000000 ] - [ 0.0000672000000000, 0.0001854500000000, 0.0000259600000000 ] - [ 0.0104909300000000, -0.0020095900000000, -0.0287014800000000 ] - [ -0.0000466300000000, 0.0003558900000000, 0.0000750200000000 ] - [ -0.0000323800000000, 0.0001822500000000, 0.0001817200000000 ] - [ -0.0002424100000000, -0.0006719300000000, -0.0003075400000000 ] - [ -0.0006806700000000, -0.0012600700000000, 0.0004409400000000 ] - [ -0.0003467600000000, 0.0008031600000000, -0.0003264200000000 ] - [ -0.0000763100000000, 0.0003068800000000, -0.0001183800000000 ] - [ 0.0000100800000000, -0.0000844700000000, 0.0001296300000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014157900000000, 0.0061551900000000, -0.0046661400000000 ] - [ -0.0024256200000000, -0.0016427700000000, 0.0004811800000000 ] - [ 0.0000124400000000, -0.0002544500000000, 0.0000667200000000 ] - [ 0.0010853900000000, -0.0004697200000000, -0.0019076900000000 ] - [ 0.0004735700000000, -0.0007973400000000, -0.0002804100000000 ] - [ -0.0003330400000000, -0.0011011600000000, 0.0004543300000000 ] - [ 0.0005478300000000, -0.0001249900000000, 0.0008674900000000 ] - [ -0.0003464700000000, 0.0008748100000000, 0.0005095700000000 ] - [ 0.0005651100000000, -0.0012373000000000, 0.0003705600000000 ] - [ 0.0008464300000000, -0.0024160000000000, -0.0007228800000000 ] - [ -0.0004926900000000, 0.0002231900000000, -0.0004235500000000 ] - [ 0.0017797900000000, 0.0036804000000000, 0.0037013600000000 ] - [ -0.0001257300000000, 0.0020764500000000, 0.0001581700000000 ] - [ -0.0005864700000000, -0.0023411700000000, -0.0031571000000000 ] - [ -0.0001370600000000, -0.0009637600000000, 0.0000805700000000 ] - [ 0.0003314000000000, 0.0000718900000000, 0.0003714200000000 ] - [ 0.0012776400000000, 0.0004692200000000, -0.0002534200000000 ] - [ 0.0000104400000000, 0.0015160100000000, -0.0000505800000000 ] - [ 0.0000251900000000, 0.0000837500000000, 0.0000618600000000 ] - [ -0.0005566100000000, -0.0014791000000000, 0.0000303200000000 ] - [ 0.0006618700000000, -0.0008990800000000, 0.0000844300000000 ] - [ -0.0000401700000000, 0.0010516500000000, 0.0000346600000000 ] - [ -0.0000287000000000, 0.0004389700000000, -0.0001814500000000 ] - [ -0.0004303900000000, -0.0002080600000000, -0.0003081000000000 ] - [ 0.0002094800000000, 0.0003795000000000, -0.0000481300000000 ] - [ -0.0002476200000000, 0.0004408800000000, 0.0000640700000000 ] - [ -0.0000426200000000, -0.0002253400000000, 0.0001154600000000 ] - [ 0.0016145300000000, -0.0018039400000000, -0.0048579900000000 ] - [ -0.0002711400000000, -0.0004142300000000, -0.0001340100000000 ] - [ -0.0000830600000000, -0.0002084400000000, 0.0006470400000000 ] - [ 0.0002607000000000, 0.0002251700000000, 0.0001148400000000 ] - [ 0.0001202900000000, 0.0004562100000000, -0.0005416100000000 ] - [ -0.0014760100000000, -0.0036530700000000, -0.0000749400000000 ] - [ 0.0001274800000000, 0.0004287900000000, 0.0000074400000000 ] - [ 0.0001184400000000, 0.0003371500000000, -0.0000426200000000 ] - [ -0.0008980100000000, -0.0008515400000000, -0.0007163100000000 ] - [ 0.0001940700000000, -0.0012168900000000, 0.0001069700000000 ] - [ -0.0009447400000000, 0.0005977400000000, 0.0019019900000000 ] - [ 0.0003333600000000, 0.0004297900000000, 0.0003365300000000 ] - [ 0.0000161800000000, 0.0002399900000000, -0.0001142300000000 ] - [ -0.0002860900000000, 0.0002010700000000, -0.0003920500000000 ] - [ -0.0006668500000000, 0.0017245900000000, 0.0001371100000000 ] - [ 0.0004580400000000, -0.0006379000000000, -0.0000947300000000 ] - [ 0.0004658400000000, -0.0000112500000000, -0.0019609300000000 ] - [ -0.0007163700000000, -0.0009985500000000, 0.0005109600000000 ] - [ 0.0014801400000000, 0.0007818400000000, 0.0012225100000000 ] - [ -0.0000617800000000, 0.0003223800000000, -0.0001528900000000 ] - [ -0.0000417500000000, -0.0001023400000000, 0.0000580200000000 ] - [ 0.0012239000000000, -0.0013534400000000, -0.0037516900000000 ] - [ 0.0004633100000000, 0.0003298200000000, 0.0000168100000000 ] - [ 0.0001979000000000, 0.0002819900000000, 0.0001173700000000 ] - [ 0.0006958400000000, 0.0021871300000000, 0.0019910900000000 ] - [ 0.0000423900000000, -0.0000079400000000, 0.0003669900000000 ] - [ 0.0000415900000000, 0.0002574400000000, 0.0000130100000000 ] - [ -0.0004734800000000, 0.0004315400000000, -0.0005154900000000 ] - [ 0.0004559000000000, -0.0007032000000000, 0.0004070300000000 ] - [ -0.0241326500000000, -0.0618746100000000, 0.0618213100000000 ] - [ 0.0001263400000000, 0.0001732400000000, -0.0000801900000000 ] - [ 0.0001245500000000, 0.0003714300000000, 0.0000415800000000 ] - [ 0.0001230500000000, -0.0005135000000000, 0.0001547900000000 ] - [ -0.0013319400000000, -0.0001573300000000, 0.0002474000000000 ] - [ 0.0000834800000000, 0.0006739600000000, -0.0001656800000000 ] - [ -0.0002145200000000, 0.0000598000000000, -0.0001294400000000 ] - [ 0.0000247700000000, -0.0000244900000000, -0.0000599200000000 ] - [ -0.0007591300000000, 0.0010218000000000, 0.0001983300000000 ] - [ -0.0002907500000000, -0.0001778100000000, 0.0001365800000000 ] - [ 0.0000077900000000, -0.0002232700000000, 0.0001905300000000 ] - [ 0.0001930100000000, -0.0022997700000000, 0.0001813400000000 ] - [ 0.0001349400000000, -0.0000383000000000, 0.0000181300000000 ] - [ 0.0000052500000000, -0.0001791000000000, -0.0001497400000000 ] - [ 0.0009624200000000, -0.0004584300000000, 0.0000621700000000 ] - [ -0.0006572000000000, 0.0008914400000000, -0.0006159500000000 ] - [ 0.0005173300000000, -0.0000651200000000, 0.0006695900000000 ] - [ -0.0003818900000000, -0.0001481700000000, 0.0000568800000000 ] - [ -0.0001200700000000, -0.0001413400000000, -0.0000706000000000 ] - [ -0.0014205200000000, -0.0001406500000000, -0.0001580700000000 ] - [ 0.0000391900000000, 0.0000380500000000, -0.0001353700000000 ] - [ 0.0001418700000000, 0.0000226600000000, -0.0000457100000000 ] - [ -0.0003603100000000, -0.0008824300000000, 0.0001746100000000 ] - [ -0.0005206100000000, 0.0003397900000000, 0.0001510400000000 ] - [ 0.0334079000000000, 0.0621048700000000, -0.0823008000000000 ] - [ -0.0001090000000000, -0.0002862300000000, 0.0000241000000000 ] - [ 0.0000307000000000, 0.0001607300000000, 0.0000472900000000 ] - [ -0.0000508100000000, -0.0004000200000000, -0.0000235800000000 ] - [ 0.0007792200000000, -0.0006927400000000, 0.0005899300000000 ] - [ 0.0000088600000000, 0.0000918600000000, -0.0000058700000000 ] - [ 0.0000936700000000, -0.0002718800000000, -0.0001287400000000 ] - [ -0.0000560500000000, 0.0003333600000000, 0.0001532100000000 ] - [ -0.0107138000000000, 0.0018694900000000, 0.0288185000000000 ] - [ 0.0001457000000000, -0.0004900900000000, 0.0002746100000000 ] - [ -0.0000653700000000, -0.0000511200000000, 0.0001678200000000 ] - [ 0.0001449200000000, 0.0005427500000000, -0.0000410500000000 ] - [ 0.0005754600000000, 0.0011321100000000, -0.0000904900000000 ] - [ 0.0002426900000000, -0.0006621700000000, -0.0000254600000000 ] - [ 0.0001749300000000, -0.0004393700000000, -0.0002313700000000 ] - [ 0.0000883400000000, 0.0002190200000000, 0.0002193500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0040995500000000, 0.0028267900000000, 0.0035944100000000 ] - [ -0.0027691500000000, -0.0026295800000000, -0.0045990500000000 ] - [ -0.0001333300000000, -0.0002275900000000, 0.0007941300000000 ] - [ 0.0002991800000000, 0.0013376400000000, 0.0012516600000000 ] - [ 0.0001089500000000, -0.0001024700000000, -0.0009928500000000 ] - [ 0.0007356000000000, -0.0007298400000000, -0.0004696300000000 ] - [ 0.0011099100000000, -0.0010151600000000, 0.0006002300000000 ] - [ -0.0001389000000000, 0.0003887500000000, 0.0026296900000000 ] - [ -0.0023850100000000, -0.0011213600000000, 0.0009346200000000 ] - [ 0.0000077300000000, -0.0006608000000000, -0.0011844100000000 ] - [ -0.0002549300000000, 0.0000934000000000, 0.0008374400000000 ] - [ 0.0007661000000000, 0.0028171700000000, 0.0104459500000000 ] - [ -0.0003954600000000, -0.0003318300000000, -0.0017030800000000 ] - [ 0.0014668500000000, 0.0034100300000000, 0.0022725100000000 ] - [ 0.0005528900000000, -0.0003746200000000, 0.0003463400000000 ] - [ 0.0002530000000000, 0.0000708300000000, 0.0017776100000000 ] - [ 0.0021946200000000, 0.0004680900000000, -0.0006636100000000 ] - [ 0.0000324200000000, 0.0009250900000000, 0.0006859900000000 ] - [ 0.0000827500000000, 0.0001400900000000, -0.0002595900000000 ] - [ 0.0000369700000000, -0.0016402300000000, -0.0012840100000000 ] - [ -0.0002015800000000, -0.0000325600000000, 0.0006278100000000 ] - [ -0.0001934800000000, -0.0005944500000000, 0.0000191800000000 ] - [ 0.0000501000000000, 0.0002850300000000, -0.0001903400000000 ] - [ -0.0001615100000000, -0.0001341900000000, -0.0009683200000000 ] - [ 0.0006305600000000, 0.0004725300000000, -0.0007696700000000 ] - [ 0.0003170900000000, -0.0004097000000000, 0.0002016600000000 ] - [ 0.0002340700000000, -0.0002321900000000, -0.0005446400000000 ] - [ 0.0051760500000000, 0.0035831500000000, -0.0064221400000000 ] - [ -0.0004292600000000, -0.0001767800000000, 0.0004195800000000 ] - [ -0.0005234600000000, 0.0000903400000000, -0.0009805300000000 ] - [ -0.0000435100000000, -0.0001107300000000, 0.0002804700000000 ] - [ -0.0002304700000000, 0.0003869600000000, -0.0008874600000000 ] - [ 0.0022702100000000, 0.0043467500000000, -0.0014366000000000 ] - [ 0.0004461600000000, -0.0000064800000000, 0.0003169000000000 ] - [ 0.0000443200000000, 0.0002987000000000, -0.0005349000000000 ] - [ -0.0015030100000000, -0.0002015600000000, -0.0015581300000000 ] - [ 0.0007281400000000, -0.0005298900000000, 0.0007952900000000 ] - [ -0.0000255500000000, -0.0020388700000000, -0.0006797000000000 ] - [ 0.0000061500000000, -0.0003238600000000, -0.0001919500000000 ] - [ 0.0000706700000000, 0.0001636900000000, -0.0004359600000000 ] - [ 0.0005536600000000, 0.0001148900000000, 0.0003871900000000 ] - [ -0.0001735200000000, 0.0002545100000000, 0.0013299400000000 ] - [ -0.0001983100000000, -0.0000469600000000, -0.0005047600000000 ] - [ 0.0011783900000000, 0.0003688900000000, -0.0036772700000000 ] - [ 0.0015815100000000, -0.0006928100000000, 0.0026762600000000 ] - [ -0.0014550100000000, -0.0018328700000000, 0.0007670800000000 ] - [ -0.0001558400000000, 0.0001867800000000, -0.0005771800000000 ] - [ 0.0000438500000000, -0.0003844700000000, -0.0007927700000000 ] - [ -0.0006010500000000, 0.0004897800000000, -0.0005397400000000 ] - [ 0.0011184200000000, 0.0008067400000000, 0.0001059700000000 ] - [ -0.0000533800000000, 0.0000936900000000, -0.0000493800000000 ] - [ -0.0005409600000000, -0.0015950000000000, -0.0000097300000000 ] - [ 0.0004373400000000, -0.0002798600000000, 0.0002920400000000 ] - [ -0.0000180400000000, 0.0001608800000000, -0.0006464000000000 ] - [ -0.0006008700000000, 0.0005347100000000, 0.0003319600000000 ] - [ -0.0000903600000000, -0.0001424300000000, -0.0004051400000000 ] - [ -0.1664989200000000, -0.0913304200000000, 0.3585507900000000 ] - [ -0.0001535300000000, -0.0003506100000000, 0.0004677700000000 ] - [ 0.0001454100000000, 0.0002343500000000, -0.0002082100000000 ] - [ -0.0002185300000000, -0.0007930200000000, -0.0005015400000000 ] - [ -0.0001802900000000, -0.0002883600000000, 0.0007254400000000 ] - [ 0.0002454900000000, -0.0000123000000000, 0.0003480500000000 ] - [ -0.0001913900000000, 0.0001040500000000, -0.0003200600000000 ] - [ 0.0000489300000000, -0.0000747000000000, -0.0004038600000000 ] - [ -0.0001576100000000, -0.0001039500000000, 0.0003232400000000 ] - [ -0.0005846700000000, -0.0004575900000000, 0.0002339600000000 ] - [ -0.0000187000000000, -0.0001723500000000, 0.0001123100000000 ] - [ -0.0003335400000000, 0.0007171800000000, -0.0011619700000000 ] - [ 0.0000168900000000, 0.0001391300000000, 0.0002514800000000 ] - [ 0.0002727700000000, 0.0001097000000000, 0.0002631300000000 ] - [ 0.0006079600000000, 0.0000110900000000, -0.0008738100000000 ] - [ 0.0006102100000000, 0.0000846900000000, 0.0002738300000000 ] - [ -0.0001417600000000, 0.0000165400000000, 0.0003403600000000 ] - [ -0.0005990300000000, -0.0001468300000000, 0.0000066800000000 ] - [ 0.0003104100000000, 0.0001218800000000, 0.0000604100000000 ] - [ 0.0010401600000000, -0.0000211900000000, -0.0003233900000000 ] - [ -0.0005732300000000, 0.0003340300000000, -0.0001220900000000 ] - [ -0.0000289800000000, -0.0000343900000000, 0.0001179000000000 ] - [ -0.0000592700000000, -0.0008132300000000, -0.0002648000000000 ] - [ -0.0004032700000000, 0.0002803300000000, 0.0000629200000000 ] - [ 0.1608002500000000, 0.0867902700000000, -0.3609865600000000 ] - [ 0.0000719400000000, -0.0001952400000000, 0.0000017900000000 ] - [ -0.0000272900000000, 0.0002170900000000, 0.0002167200000000 ] - [ 0.0000744200000000, -0.0001927600000000, 0.0002250900000000 ] - [ 0.0005743100000000, -0.0007550100000000, -0.0000773100000000 ] - [ -0.0000205500000000, 0.0001751800000000, -0.0003701200000000 ] - [ -0.0000180400000000, -0.0002976000000000, 0.0002700600000000 ] - [ -0.0000961800000000, 0.0003223000000000, 0.0002052200000000 ] - [ 0.0002489800000000, -0.0023655200000000, 0.0020066900000000 ] - [ -0.0000157600000000, 0.0000296600000000, 0.0000568600000000 ] - [ -0.0000688900000000, 0.0000776800000000, 0.0003191700000000 ] - [ 0.0003633500000000, 0.0007729900000000, 0.0002075300000000 ] - [ 0.0000396100000000, 0.0004120200000000, -0.0004721400000000 ] - [ -0.0004140500000000, 0.0008124100000000, -0.0005270200000000 ] - [ 0.0000831800000000, -0.0001813700000000, -0.0001621400000000 ] - [ 0.0000910700000000, 0.0003071600000000, 0.0003646100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0039940500000000, -0.0027196200000000, -0.0038186200000000 ] - [ 0.0026245900000000, 0.0024735600000000, 0.0048314600000000 ] - [ 0.0003401600000000, 0.0004349800000000, -0.0006555700000000 ] - [ -0.0001092100000000, -0.0015593800000000, -0.0014060000000000 ] - [ 0.0000957800000000, -0.0000913800000000, 0.0011554700000000 ] - [ -0.0005463700000000, 0.0009461400000000, 0.0003218000000000 ] - [ -0.0013323300000000, 0.0008243600000000, -0.0007477000000000 ] - [ -0.0000546700000000, -0.0001914200000000, -0.0025151900000000 ] - [ 0.0026730100000000, 0.0013920000000000, -0.0004668700000000 ] - [ 0.0002459000000000, 0.0004290700000000, 0.0007217600000000 ] - [ 0.0000079100000000, 0.0001537000000000, -0.0013303000000000 ] - [ -0.0010626300000000, -0.0031487300000000, -0.0101675300000000 ] - [ 0.0001884100000000, 0.0000854100000000, 0.0012659800000000 ] - [ -0.0017470500000000, -0.0031581600000000, -0.0018074400000000 ] - [ -0.0002999500000000, 0.0001302200000000, 0.0001355500000000 ] - [ 0.0000005100000000, 0.0001752900000000, -0.0022778400000000 ] - [ -0.0022183600000000, -0.0005166700000000, 0.0006130000000000 ] - [ -0.0000321900000000, -0.0009087900000000, -0.0006393400000000 ] - [ -0.0000810500000000, -0.0001809200000000, 0.0003197800000000 ] - [ -0.0000300100000000, 0.0017145200000000, 0.0012458900000000 ] - [ 0.0001950300000000, 0.0000677100000000, -0.0005827000000000 ] - [ 0.0002016000000000, 0.0005578000000000, -0.0000755000000000 ] - [ -0.0000578500000000, -0.0002470400000000, 0.0001365500000000 ] - [ 0.0001637700000000, 0.0001002500000000, 0.0010357500000000 ] - [ -0.0003890200000000, -0.0002767300000000, 0.0008721800000000 ] - [ -0.0000684800000000, 0.0002092100000000, -0.0002989300000000 ] - [ -0.0004906600000000, 0.0004431800000000, 0.0004619200000000 ] - [ -0.0055706400000000, -0.0038889700000000, 0.0066606500000000 ] - [ 0.0001804000000000, -0.0000233500000000, -0.0005244700000000 ] - [ 0.0002812500000000, 0.0001080200000000, 0.0010837900000000 ] - [ 0.0002938900000000, -0.0000949600000000, -0.0001938200000000 ] - [ 0.0004842900000000, -0.0001844100000000, 0.0008028900000000 ] - [ -0.0019564800000000, -0.0039129100000000, 0.0014719300000000 ] - [ -0.0001177000000000, -0.0004516000000000, -0.0003501000000000 ] - [ -0.0003833300000000, 0.0001518900000000, 0.0005139400000000 ] - [ 0.0012012400000000, -0.0002513200000000, 0.0016122400000000 ] - [ -0.0010883000000000, 0.0000860400000000, -0.0008382600000000 ] - [ -0.0002890100000000, 0.0025087900000000, 0.0007192900000000 ] - [ 0.0003241200000000, -0.0001312100000000, 0.0002218300000000 ] - [ 0.0002605200000000, 0.0002915600000000, 0.0004130000000000 ] - [ -0.0007145500000000, -0.0004445600000000, -0.0008019200000000 ] - [ 0.0000258300000000, 0.0000601300000000, -0.0009344800000000 ] - [ 0.0003504300000000, -0.0002733300000000, 0.0009245400000000 ] - [ -0.0010423700000000, -0.0000440400000000, 0.0033306700000000 ] - [ -0.0014784300000000, 0.0010369000000000, -0.0023010300000000 ] - [ 0.0016112800000000, 0.0015056000000000, -0.0011803800000000 ] - [ 0.0000034000000000, 0.0001359200000000, 0.0001723300000000 ] - [ -0.0001978600000000, 0.0000634800000000, 0.0012148600000000 ] - [ 0.0005826500000000, -0.0004471700000000, 0.0003427000000000 ] - [ -0.0011559000000000, -0.0008536200000000, 0.0001390100000000 ] - [ 0.0000627300000000, -0.0000671900000000, 0.0002976100000000 ] - [ 0.0005617300000000, 0.0015740500000000, -0.0002541400000000 ] - [ -0.0004352500000000, 0.0002537800000000, -0.0000515400000000 ] - [ 0.0000302100000000, -0.0001324300000000, 0.0004089200000000 ] - [ 0.0006029800000000, -0.0005657100000000, -0.0005896300000000 ] - [ 0.0000729800000000, 0.0001756800000000, 0.0006534900000000 ] - [ 0.1531793100000000, 0.0844972200000000, -0.3376851200000000 ] - [ -0.0000492600000000, -0.0000554100000000, -0.0004242900000000 ] - [ 0.0000508300000000, 0.0001715300000000, 0.0002611500000000 ] - [ 0.0004209500000000, 0.0003961100000000, 0.0004557100000000 ] - [ 0.0003866700000000, -0.0001179100000000, -0.0006814300000000 ] - [ -0.0000472900000000, 0.0004176500000000, -0.0004000800000000 ] - [ -0.0000021200000000, -0.0005161300000000, 0.0002727400000000 ] - [ -0.0002520600000000, 0.0004854800000000, 0.0004595100000000 ] - [ -0.0000169600000000, 0.0000332000000000, -0.0004495200000000 ] - [ 0.0004137500000000, 0.0005319400000000, -0.0001176000000000 ] - [ 0.0002024900000000, 0.0001110000000000, 0.0000055600000000 ] - [ 0.0005208500000000, -0.0006428000000000, 0.0010581800000000 ] - [ 0.0001651600000000, -0.0000756500000000, -0.0001333900000000 ] - [ -0.0000946900000000, -0.0001764800000000, -0.0003880900000000 ] - [ -0.0007948900000000, 0.0000369500000000, 0.0007724900000000 ] - [ -0.0007903700000000, -0.0001492900000000, -0.0001535700000000 ] - [ -0.0001134600000000, 0.0001404100000000, -0.0003826600000000 ] - [ 0.0003689300000000, -0.0000097300000000, 0.0000235400000000 ] - [ -0.0000687700000000, 0.0000355500000000, -0.0000310100000000 ] - [ -0.0008044900000000, -0.0001270000000000, 0.0003049200000000 ] - [ 0.0008273600000000, -0.0004985500000000, 0.0001551300000000 ] - [ 0.0002734100000000, 0.0001930900000000, -0.0001492600000000 ] - [ -0.0001924200000000, 0.0006626700000000, 0.0002397400000000 ] - [ 0.0001690800000000, -0.0001276200000000, -0.0000359300000000 ] - [ -0.1476226600000000, -0.0790148200000000, 0.3399081600000000 ] - [ -0.0000586900000000, -0.0003257200000000, 0.0001790200000000 ] - [ 0.0000161300000000, 0.0003028000000000, -0.0000379000000000 ] - [ -0.0000857400000000, -0.0003254500000000, -0.0004078100000000 ] - [ -0.0005914600000000, 0.0002399800000000, 0.0002525600000000 ] - [ 0.0000095700000000, 0.0003442800000000, 0.0001929100000000 ] - [ 0.0000281500000000, -0.0002198200000000, -0.0004548100000000 ] - [ 0.0001104400000000, 0.0001957700000000, -0.0000263600000000 ] - [ -0.0000808500000000, 0.0026559500000000, -0.0024357900000000 ] - [ 0.0001149600000000, -0.0001620700000000, 0.0002937500000000 ] - [ -0.0000285700000000, 0.0000547700000000, 0.0000278500000000 ] - [ -0.0004694500000000, -0.0009215700000000, -0.0005618600000000 ] - [ -0.0001432400000000, -0.0005533800000000, 0.0008276700000000 ] - [ 0.0003174900000000, -0.0006852000000000, 0.0001786300000000 ] - [ 0.0000137400000000, 0.0000526000000000, -0.0001862700000000 ] - [ 0.0000071600000000, -0.0001780100000000, -0.0000179500000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0077803500000000, -0.0072334400000000, 0.0027372300000000 ] - [ 0.0005214400000000, 0.0004049700000000, -0.0000279100000000 ] - [ 0.0017143300000000, 0.0009024800000000, -0.0007698700000000 ] - [ -0.0004456700000000, -0.0003281900000000, -0.0001015500000000 ] - [ 0.0019939700000000, -0.0006293700000000, 0.0012438700000000 ] - [ -0.0083986800000000, 0.0026453400000000, 0.0004248800000000 ] - [ -0.0004185800000000, 0.0001878100000000, -0.0003314800000000 ] - [ 0.0008705500000000, 0.0004131200000000, 0.0001458800000000 ] - [ 0.0197581200000000, 0.0036220400000000, -0.0060774000000000 ] - [ 0.0008718900000000, -0.0002230400000000, -0.0006827500000000 ] - [ 0.0000614200000000, 0.0007731600000000, -0.0004953200000000 ] - [ -0.0004232400000000, -0.0002838000000000, -0.0007207800000000 ] - [ 0.0000662600000000, -0.0028600800000000, -0.0001765400000000 ] - [ 0.0014504200000000, 0.0014813400000000, 0.0008616700000000 ] - [ -0.0002001900000000, 0.0003413600000000, 0.0004097400000000 ] - [ 0.0011222000000000, -0.0006871100000000, 0.0028971400000000 ] - [ -0.0033347100000000, 0.0030034700000000, 0.0008894000000000 ] - [ -0.0001417400000000, -0.0001606900000000, 0.0001041600000000 ] - [ -0.0001965000000000, -0.0006470900000000, 0.0002140000000000 ] - [ 0.0000965700000000, 0.0002889600000000, 0.0000807200000000 ] - [ -0.0006929900000000, 0.0010042300000000, -0.0008949400000000 ] - [ -0.0000765300000000, -0.0006587600000000, -0.0001161200000000 ] - [ 0.0000541000000000, -0.0002914400000000, -0.0000019100000000 ] - [ -0.0004740300000000, -0.0000057000000000, -0.0008748000000000 ] - [ -0.0022976600000000, -0.0009033500000000, 0.0025272600000000 ] - [ 0.0000854600000000, -0.0000746100000000, -0.0000247300000000 ] - [ 0.0001118500000000, 0.0003033700000000, -0.0000397900000000 ] - [ -0.0004314000000000, -0.0004351300000000, 0.0007847600000000 ] - [ -0.0000475700000000, 0.0002093700000000, 0.0001248300000000 ] - [ -0.0004087300000000, -0.0000511600000000, -0.0002712200000000 ] - [ 0.0001269300000000, -0.0002985000000000, -0.0003915200000000 ] - [ 0.0006796300000000, 0.0021155700000000, -0.0018978700000000 ] - [ 0.0038408100000000, -0.0135030600000000, 0.0048944700000000 ] - [ -0.0003019700000000, -0.0003369900000000, -0.0001650800000000 ] - [ -0.0004878800000000, -0.0000069900000000, 0.0000251700000000 ] - [ 0.0001500100000000, -0.0001741100000000, 0.0002050900000000 ] - [ -0.0005615000000000, 0.0000195200000000, 0.0001005200000000 ] - [ -0.0005247900000000, -0.0040688000000000, -0.0008582800000000 ] - [ 0.0004244000000000, -0.0002590700000000, 0.0000322900000000 ] - [ -0.0009769500000000, 0.0005113200000000, -0.0002161700000000 ] - [ -0.0027722500000000, -0.0008590100000000, -0.0014227100000000 ] - [ 0.0007366000000000, 0.0008244400000000, 0.0000709900000000 ] - [ 0.0002844300000000, -0.0004522700000000, 0.0002684300000000 ] - [ -0.0001282600000000, 0.0000344600000000, -0.0000372400000000 ] - [ 0.0029695800000000, 0.0003222300000000, 0.0015759200000000 ] - [ -0.0001961100000000, -0.0002340000000000, -0.0002528000000000 ] - [ -0.0002333800000000, 0.0000773300000000, 0.0000964000000000 ] - [ 0.0005667600000000, 0.0003010600000000, -0.0002956400000000 ] - [ 0.0010107600000000, 0.0003493500000000, -0.0010442200000000 ] - [ -0.0002445700000000, -0.0001917500000000, 0.0001410700000000 ] - [ -0.0008952100000000, -0.0004668200000000, 0.0005002000000000 ] - [ 0.0008931100000000, 0.0002446300000000, -0.0002102800000000 ] - [ -0.0004241300000000, 0.0001645900000000, 0.0002452500000000 ] - [ 0.0009398900000000, -0.0012829000000000, 0.0014620600000000 ] - [ 0.0001621800000000, -0.0002212000000000, -0.0000407200000000 ] - [ -0.0017144400000000, 0.0004414400000000, 0.0001573100000000 ] - [ 0.0310302000000000, 0.0276711400000000, -0.0202788300000000 ] - [ -0.0002773100000000, -0.0004007600000000, -0.0000247300000000 ] - [ -0.0000777600000000, 0.0001933800000000, 0.0000909500000000 ] - [ 0.0003927700000000, 0.0000262500000000, 0.0001567800000000 ] - [ -0.0017726600000000, 0.0003071800000000, 0.0002783200000000 ] - [ 0.0006232100000000, -0.0029198100000000, -0.0002385300000000 ] - [ 0.0000008500000000, -0.0003921200000000, 0.0000432900000000 ] - [ -0.0004203000000000, 0.0002319900000000, 0.0000877100000000 ] - [ -0.0001850700000000, 0.0002800300000000, 0.0000672000000000 ] - [ 0.0000302200000000, 0.0001550400000000, 0.0000960400000000 ] - [ 0.0008390400000000, 0.0006785100000000, -0.0005715700000000 ] - [ -0.0011665600000000, -0.0003692900000000, -0.0001362900000000 ] - [ 0.0002724200000000, -0.0001485100000000, -0.0000555800000000 ] - [ -0.0005838900000000, -0.0005199800000000, -0.0006672700000000 ] - [ -0.0003008500000000, 0.0003221100000000, -0.0002183400000000 ] - [ 0.0003805100000000, -0.0000098700000000, 0.0004249300000000 ] - [ -0.0006124500000000, 0.0003533400000000, 0.0008958400000000 ] - [ 0.0000439100000000, 0.0000019300000000, -0.0000262100000000 ] - [ 0.0006517600000000, 0.0000486600000000, 0.0001017900000000 ] - [ -0.0001779400000000, 0.0000192900000000, 0.0008429500000000 ] - [ 0.0003385400000000, -0.0001948800000000, -0.0000467500000000 ] - [ 0.0003927000000000, 0.0006282100000000, -0.0003488300000000 ] - [ -0.0001562400000000, 0.0000729600000000, -0.0000555600000000 ] - [ 0.0019694700000000, -0.0008663200000000, -0.0005179000000000 ] - [ 0.0043604400000000, 0.0109771000000000, 0.0000145900000000 ] - [ 0.0000772300000000, -0.0001634700000000, 0.0001567900000000 ] - [ 0.0000323300000000, 0.0002425000000000, 0.0000703000000000 ] - [ -0.0002249300000000, -0.0004523400000000, -0.0005072100000000 ] - [ 0.0017194600000000, -0.0008902700000000, 0.0001811000000000 ] - [ 0.0000129500000000, 0.0005544300000000, 0.0002755900000000 ] - [ -0.0000962300000000, -0.0001344900000000, -0.0000561200000000 ] - [ 0.0000193000000000, 0.0002205100000000, 0.0000486400000000 ] - [ -0.0433022000000000, -0.0208114900000000, 0.0160185100000000 ] - [ 0.0001569800000000, 0.0000381500000000, 0.0002104500000000 ] - [ 0.0000141000000000, 0.0001085100000000, 0.0001612400000000 ] - [ -0.0002033500000000, -0.0003963900000000, -0.0002167300000000 ] - [ 0.0006161200000000, 0.0004388400000000, 0.0000569000000000 ] - [ -0.0010262900000000, 0.0017316800000000, -0.0009734300000000 ] - [ -0.0000349200000000, 0.0000848900000000, -0.0002165400000000 ] - [ 0.0003108300000000, 0.0001248600000000, 0.0000954500000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0076791700000000, 0.0074598800000000, -0.0028601700000000 ] - [ -0.0007332100000000, -0.0006141300000000, 0.0001764100000000 ] - [ -0.0015088600000000, -0.0007031600000000, 0.0009200000000000 ] - [ 0.0006374600000000, 0.0001350900000000, -0.0000283200000000 ] - [ -0.0017885900000000, 0.0004196100000000, -0.0011027400000000 ] - [ 0.0086249000000000, -0.0024784300000000, -0.0005916800000000 ] - [ 0.0002232200000000, -0.0003930100000000, 0.0001862100000000 ] - [ -0.0010750900000000, -0.0002006700000000, 0.0000081300000000 ] - [ -0.0196527900000000, -0.0035336000000000, 0.0066634400000000 ] - [ -0.0006165300000000, -0.0000369800000000, 0.0001943400000000 ] - [ -0.0003136500000000, -0.0005381500000000, 0.0000082500000000 ] - [ 0.0001668300000000, 0.0000477300000000, 0.0012342800000000 ] - [ -0.0003146600000000, 0.0026180400000000, -0.0003119000000000 ] - [ -0.0017423600000000, -0.0012725000000000, -0.0004009100000000 ] - [ 0.0004590300000000, -0.0005856100000000, 0.0000846400000000 ] - [ -0.0008647200000000, 0.0009532400000000, -0.0033365000000000 ] - [ 0.0033395800000000, -0.0030565700000000, -0.0009547700000000 ] - [ 0.0001395000000000, 0.0002124000000000, -0.0000494300000000 ] - [ 0.0001995000000000, 0.0006120400000000, -0.0001587200000000 ] - [ -0.0000905600000000, -0.0002503700000000, -0.0001420700000000 ] - [ 0.0006914800000000, -0.0009702900000000, 0.0009595100000000 ] - [ 0.0000815200000000, 0.0006377000000000, 0.0000620700000000 ] - [ -0.0000580400000000, 0.0003377400000000, -0.0000547500000000 ] - [ 0.0004750200000000, -0.0000491800000000, 0.0009229900000000 ] - [ 0.0025339300000000, 0.0011099900000000, -0.0024234600000000 ] - [ 0.0001669600000000, -0.0001306300000000, -0.0000620200000000 ] - [ -0.0003659300000000, -0.0001020100000000, -0.0000506900000000 ] - [ 0.0001964000000000, 0.0002359200000000, -0.0007144900000000 ] - [ -0.0002045800000000, -0.0004138500000000, -0.0002135600000000 ] - [ 0.0001655000000000, 0.0002537100000000, 0.0003648200000000 ] - [ 0.0001193600000000, 0.0000952300000000, 0.0004823600000000 ] - [ -0.0004427800000000, -0.0018944700000000, 0.0017672700000000 ] - [ -0.0038193400000000, 0.0141682200000000, -0.0048936800000000 ] - [ 0.0006314500000000, -0.0001106900000000, 0.0001375500000000 ] - [ 0.0001595000000000, 0.0004617700000000, -0.0000536800000000 ] - [ -0.0004832800000000, -0.0002778300000000, -0.0001811000000000 ] - [ 0.0002307300000000, -0.0004782300000000, -0.0001262200000000 ] - [ 0.0001888400000000, 0.0045926900000000, 0.0009031700000000 ] - [ -0.0000967100000000, -0.0001960100000000, -0.0000070700000000 ] - [ 0.0013012100000000, -0.0000626000000000, 0.0001816700000000 ] - [ 0.0026022500000000, 0.0005429100000000, 0.0010005400000000 ] - [ -0.0008877100000000, -0.0004946900000000, 0.0003518800000000 ] - [ -0.0001367600000000, 0.0001349800000000, 0.0001423900000000 ] - [ 0.0002844000000000, 0.0002875200000000, -0.0003803500000000 ] - [ -0.0028108200000000, -0.0000133700000000, -0.0011512400000000 ] - [ 0.0003653800000000, -0.0000853800000000, -0.0001531000000000 ] - [ 0.0000778200000000, 0.0002452300000000, -0.0005079200000000 ] - [ -0.0007147800000000, -0.0006265000000000, 0.0006898900000000 ] - [ -0.0010340700000000, -0.0003158000000000, 0.0008178600000000 ] - [ 0.0002369400000000, 0.0001645200000000, 0.0001034000000000 ] - [ 0.0009072500000000, 0.0004982400000000, -0.0002534000000000 ] - [ -0.0008821900000000, -0.0002948700000000, -0.0000519400000000 ] - [ 0.0004361200000000, -0.0001941100000000, 0.0000028200000000 ] - [ -0.0009259300000000, 0.0013259900000000, -0.0017183500000000 ] - [ -0.0001757900000000, 0.0001942100000000, -0.0002055200000000 ] - [ 0.0017131100000000, -0.0004230600000000, 0.0000862600000000 ] - [ -0.0320927900000000, -0.0290171600000000, 0.0202794300000000 ] - [ 0.0000802100000000, -0.0000071600000000, 0.0000694200000000 ] - [ 0.0002749500000000, 0.0002183300000000, -0.0000425200000000 ] - [ -0.0001953100000000, -0.0004395300000000, -0.0002072300000000 ] - [ 0.0019586700000000, -0.0007170800000000, -0.0002246400000000 ] - [ -0.0004267600000000, 0.0033532100000000, 0.0001889700000000 ] - [ -0.0001987800000000, -0.0000142300000000, -0.0000923300000000 ] - [ 0.0002216700000000, 0.0001743200000000, -0.0000437400000000 ] - [ 0.0000114200000000, -0.0003508100000000, -0.0001940500000000 ] - [ -0.0002120400000000, -0.0000907900000000, 0.0000254800000000 ] - [ -0.0006582600000000, -0.0007452100000000, 0.0006923400000000 ] - [ 0.0013369300000000, 0.0004608800000000, 0.0000174300000000 ] - [ -0.0000907400000000, 0.0002130400000000, 0.0001766800000000 ] - [ 0.0007646600000000, 0.0004555900000000, 0.0005500600000000 ] - [ 0.0001271600000000, -0.0002584700000000, 0.0000976600000000 ] - [ -0.0005654400000000, -0.0000461600000000, -0.0003099100000000 ] - [ 0.0003555100000000, -0.0001952200000000, -0.0009386600000000 ] - [ -0.0002894600000000, -0.0001599400000000, 0.0000565700000000 ] - [ -0.0004104000000000, 0.0001045700000000, -0.0000736700000000 ] - [ 0.0004382300000000, -0.0001747200000000, -0.0008715100000000 ] - [ -0.0000978700000000, 0.0000389500000000, 0.0000757000000000 ] - [ -0.0001546700000000, -0.0004729500000000, 0.0003194800000000 ] - [ -0.0000893800000000, -0.0002344500000000, 0.0000264200000000 ] - [ -0.0022265100000000, 0.0010302800000000, 0.0005518300000000 ] - [ -0.0045234100000000, -0.0102257200000000, -0.0003129800000000 ] - [ -0.0000660300000000, -0.0003557400000000, 0.0000244900000000 ] - [ -0.0000429900000000, 0.0002755400000000, 0.0001096800000000 ] - [ 0.0002139900000000, -0.0000648900000000, 0.0003269800000000 ] - [ -0.0017136200000000, 0.0003662200000000, -0.0000035700000000 ] - [ -0.0000239200000000, -0.0000349300000000, -0.0004551600000000 ] - [ 0.0001076500000000, -0.0003856700000000, -0.0001242700000000 ] - [ -0.0000073400000000, 0.0002990200000000, 0.0001328100000000 ] - [ 0.0448150800000000, 0.0223228800000000, -0.0163781800000000 ] - [ -0.0000574700000000, -0.0001729900000000, 0.0001391400000000 ] - [ -0.0001126700000000, 0.0000231000000000, 0.0001873500000000 ] - [ 0.0001058000000000, 0.0002658300000000, -0.0001318600000000 ] - [ -0.0007122000000000, -0.0005616200000000, 0.0002883600000000 ] - [ 0.0009382600000000, -0.0016167100000000, 0.0006323400000000 ] - [ 0.0001336000000000, -0.0002194600000000, -0.0001322100000000 ] - [ -0.0002103700000000, 0.0000119900000000, 0.0002554700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0185688800000000, 0.0141766300000000, 0.0097982900000000 ] - [ 0.0012490100000000, 0.0024526200000000, -0.0007116400000000 ] - [ 0.0023112900000000, 0.0028239200000000, -0.0019123000000000 ] - [ -0.0001300900000000, -0.0013635100000000, -0.0008986500000000 ] - [ 0.0012791500000000, -0.0023695900000000, 0.0033207400000000 ] - [ -0.0108627500000000, 0.0135701500000000, -0.0009864900000000 ] - [ -0.0005082000000000, 0.0011479300000000, -0.0008375900000000 ] - [ 0.0009769600000000, -0.0004849700000000, 0.0005679900000000 ] - [ 0.0305821200000000, -0.0167168100000000, -0.0049710700000000 ] - [ -0.0009878000000000, 0.0022864700000000, 0.0015195700000000 ] - [ -0.0004304900000000, 0.0026966400000000, -0.0001332600000000 ] - [ -0.0003361500000000, -0.0019157500000000, -0.0035084500000000 ] - [ -0.0031466200000000, -0.0033136900000000, -0.0028687600000000 ] - [ 0.0022133900000000, 0.0074317900000000, 0.0028670600000000 ] - [ -0.0004231800000000, 0.0013290800000000, 0.0002680500000000 ] - [ -0.0002136000000000, -0.0043043300000000, -0.0023891900000000 ] - [ 0.0009083700000000, 0.0087054800000000, -0.0014991800000000 ] - [ 0.0001662700000000, -0.0023584500000000, -0.0000435400000000 ] - [ -0.0002664900000000, -0.0020167100000000, 0.0003688200000000 ] - [ 0.0001423900000000, 0.0014397000000000, 0.0005207500000000 ] - [ 0.0006503000000000, 0.0027017900000000, -0.0003646500000000 ] - [ 0.0001601800000000, -0.0030952300000000, -0.0001456000000000 ] - [ 0.0001691600000000, -0.0011446200000000, 0.0000730900000000 ] - [ -0.0007341800000000, 0.0023059300000000, -0.0005838500000000 ] - [ -0.0061224700000000, -0.0008061500000000, 0.0060203900000000 ] - [ 0.0001708300000000, -0.0000662800000000, -0.0007068100000000 ] - [ 0.0007630400000000, -0.0005530700000000, -0.0005713400000000 ] - [ -0.0016048600000000, -0.0010552800000000, 0.0033911800000000 ] - [ 0.0001168800000000, 0.0000790700000000, 0.0008929800000000 ] - [ -0.0006750200000000, -0.0006367000000000, -0.0008075400000000 ] - [ 0.0002218400000000, -0.0002810700000000, -0.0007103500000000 ] - [ 0.0033420300000000, 0.0015519100000000, 0.0018835700000000 ] - [ -0.0262825000000000, -0.0058165900000000, 0.0110934300000000 ] - [ 0.0000793600000000, -0.0010662000000000, -0.0005695500000000 ] - [ -0.0004966000000000, -0.0005640100000000, -0.0001368700000000 ] - [ 0.0002835200000000, 0.0001805000000000, 0.0006939900000000 ] - [ 0.0000187600000000, 0.0004954200000000, 0.0001030300000000 ] - [ 0.0000785000000000, -0.0067477300000000, -0.0009310700000000 ] - [ 0.0003366000000000, -0.0005711600000000, 0.0001676900000000 ] - [ -0.0005776100000000, 0.0013970400000000, 0.0007863400000000 ] - [ -0.0070169500000000, -0.0002922400000000, -0.0035159900000000 ] - [ 0.0021794700000000, -0.0012544500000000, -0.0027532100000000 ] - [ 0.0009429500000000, -0.0014024000000000, -0.0000428500000000 ] - [ -0.0004857600000000, 0.0001870800000000, 0.0009740300000000 ] - [ 0.0047253600000000, -0.0014659500000000, 0.0029736800000000 ] - [ -0.0016642200000000, -0.0025594800000000, -0.0006870300000000 ] - [ -0.0001280100000000, -0.0002636900000000, 0.0007308600000000 ] - [ 0.0002220900000000, 0.0007036900000000, 0.0013654100000000 ] - [ 0.0017958300000000, -0.0003995300000000, -0.0041802500000000 ] - [ -0.0004412400000000, -0.0006788500000000, 0.0002304500000000 ] - [ -0.0012049900000000, -0.0013879300000000, 0.0007658300000000 ] - [ 0.0002148300000000, 0.0020634700000000, -0.0002434500000000 ] - [ -0.0003273700000000, 0.0005799100000000, 0.0003548300000000 ] - [ 0.0008679300000000, -0.0025941800000000, 0.0023261100000000 ] - [ -0.0002335700000000, -0.0011738000000000, 0.0004620800000000 ] - [ -0.0013752300000000, 0.0006624600000000, -0.0003664400000000 ] - [ 0.0470176400000000, 0.2742004600000000, -0.0249521500000000 ] - [ -0.0003248300000000, -0.0013501800000000, 0.0001435000000000 ] - [ -0.0000277600000000, -0.0003535800000000, 0.0001848100000000 ] - [ 0.0004188400000000, 0.0007393600000000, 0.0004193600000000 ] - [ -0.0013103100000000, 0.0016233100000000, -0.0003189900000000 ] - [ 0.0007933600000000, -0.0055518000000000, -0.0002535600000000 ] - [ -0.0000302800000000, -0.0008902600000000, 0.0001246200000000 ] - [ -0.0003240500000000, 0.0009513200000000, 0.0001888500000000 ] - [ -0.0013196500000000, 0.0012602800000000, 0.0007388000000000 ] - [ 0.0001417600000000, 0.0003566400000000, 0.0000677800000000 ] - [ 0.0011751100000000, 0.0013938000000000, -0.0010181800000000 ] - [ -0.0002201000000000, -0.0009128400000000, 0.0027216300000000 ] - [ 0.0003584100000000, -0.0003420800000000, -0.0002891700000000 ] - [ -0.0006968200000000, -0.0004097500000000, -0.0011289900000000 ] - [ 0.0000384000000000, 0.0014214400000000, -0.0009422400000000 ] - [ 0.0010481500000000, -0.0003444900000000, 0.0008382400000000 ] - [ 0.0008424500000000, -0.0005341300000000, 0.0021457800000000 ] - [ 0.0002063200000000, 0.0001950100000000, -0.0000991800000000 ] - [ 0.0009770000000000, 0.0006302500000000, 0.0002770400000000 ] - [ 0.0001345400000000, -0.0011848300000000, 0.0001608500000000 ] - [ 0.0005372600000000, -0.0004180200000000, 0.0000428300000000 ] - [ 0.0009592800000000, 0.0012846000000000, -0.0006976000000000 ] - [ 0.0003473300000000, 0.0006789300000000, 0.0000634000000000 ] - [ 0.0012475700000000, -0.0004317900000000, -0.0003860300000000 ] - [ 0.0022457200000000, -0.0016583900000000, -0.0024786300000000 ] - [ 0.0000489100000000, 0.0001609100000000, 0.0001837300000000 ] - [ -0.0000460300000000, 0.0003751700000000, 0.0000778700000000 ] - [ -0.0004217000000000, -0.0008608400000000, -0.0009286900000000 ] - [ 0.0005948400000000, -0.0014444100000000, 0.0005699300000000 ] - [ 0.0001684500000000, 0.0009864900000000, 0.0006524500000000 ] - [ -0.0001623700000000, 0.0001108000000000, 0.0000249300000000 ] - [ -0.0000736800000000, 0.0001085000000000, -0.0001510500000000 ] - [ -0.0244848300000000, -0.2729911200000000, 0.0092432700000000 ] - [ -0.0000555000000000, 0.0008988800000000, 0.0000762700000000 ] - [ -0.0000919100000000, 0.0006686700000000, 0.0002648300000000 ] - [ -0.0003778500000000, -0.0011064100000000, -0.0003285700000000 ] - [ 0.0004460200000000, -0.0008745500000000, 0.0002714700000000 ] - [ -0.0017056500000000, 0.0037170100000000, -0.0015923000000000 ] - [ -0.0001017700000000, 0.0005235700000000, -0.0002151600000000 ] - [ 0.0001041700000000, -0.0008742400000000, -0.0001450200000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0186729100000000, -0.0139884800000000, -0.0100775300000000 ] - [ -0.0014696700000000, -0.0026918800000000, 0.0008790600000000 ] - [ -0.0021603700000000, -0.0026766900000000, 0.0020979900000000 ] - [ 0.0003338000000000, 0.0011821100000000, 0.0007689100000000 ] - [ -0.0011050900000000, 0.0022075500000000, -0.0032354200000000 ] - [ 0.0112690100000000, -0.0136291100000000, 0.0008649500000000 ] - [ 0.0003148200000000, -0.0013692100000000, 0.0007017600000000 ] - [ -0.0012012700000000, 0.0006968000000000, -0.0004307600000000 ] - [ -0.0308414000000000, 0.0173167200000000, 0.0055087000000000 ] - [ 0.0012551200000000, -0.0025719300000000, -0.0020214600000000 ] - [ 0.0001778800000000, -0.0024891400000000, -0.0003473700000000 ] - [ 0.0000838200000000, 0.0016848700000000, 0.0040349000000000 ] - [ 0.0029292600000000, 0.0031114800000000, 0.0024253600000000 ] - [ -0.0025429400000000, -0.0073090200000000, -0.0024406000000000 ] - [ 0.0006933500000000, -0.0016028900000000, 0.0002112600000000 ] - [ 0.0004586800000000, 0.0046278500000000, 0.0019187800000000 ] - [ -0.0009048400000000, -0.0088744500000000, 0.0014576900000000 ] - [ -0.0001717300000000, 0.0024334400000000, 0.0000983200000000 ] - [ 0.0002742500000000, 0.0020151200000000, -0.0003181300000000 ] - [ -0.0001390800000000, -0.0014182300000000, -0.0005856400000000 ] - [ -0.0006584300000000, -0.0027011600000000, 0.0004285400000000 ] - [ -0.0001525100000000, 0.0031121400000000, 0.0000922500000000 ] - [ -0.0001759900000000, 0.0012025500000000, -0.0001310800000000 ] - [ 0.0007442000000000, -0.0023765400000000, 0.0006540900000000 ] - [ 0.0064960800000000, 0.0010345700000000, -0.0060364100000000 ] - [ 0.0000808100000000, -0.0001398800000000, 0.0006268700000000 ] - [ -0.0010295700000000, 0.0007649000000000, 0.0004888500000000 ] - [ 0.0013701500000000, 0.0008620900000000, -0.0033393800000000 ] - [ -0.0003708800000000, -0.0002863700000000, -0.0009976900000000 ] - [ 0.0004385500000000, 0.0008506200000000, 0.0009173100000000 ] - [ 0.0000258300000000, 0.0000793900000000, 0.0008140300000000 ] - [ -0.0031427900000000, -0.0013857600000000, -0.0019961800000000 ] - [ 0.0274492400000000, 0.0064708900000000, -0.0114368400000000 ] - [ 0.0002554400000000, 0.0006255500000000, 0.0005504700000000 ] - [ 0.0001728700000000, 0.0010307000000000, 0.0001107500000000 ] - [ -0.0006228300000000, -0.0006386800000000, -0.0006752100000000 ] - [ -0.0003531200000000, -0.0009580900000000, -0.0001344000000000 ] - [ -0.0004158600000000, 0.0073787700000000, 0.0009902000000000 ] - [ -0.0000105000000000, 0.0001215800000000, -0.0001425800000000 ] - [ 0.0009330800000000, -0.0009630100000000, -0.0008256200000000 ] - [ 0.0069845300000000, -0.0000274200000000, 0.0031654400000000 ] - [ -0.0023743900000000, 0.0015971600000000, 0.0032142600000000 ] - [ -0.0008027400000000, 0.0010970900000000, 0.0004547800000000 ] - [ 0.0006473500000000, 0.0001379400000000, -0.0013965400000000 ] - [ -0.0046458400000000, 0.0018015900000000, -0.0026094200000000 ] - [ 0.0018524600000000, 0.0022698400000000, 0.0002806400000000 ] - [ -0.0000242900000000, 0.0005961800000000, -0.0011599700000000 ] - [ -0.0003834000000000, -0.0010439900000000, -0.0009674900000000 ] - [ -0.0018359600000000, 0.0004293800000000, 0.0039985600000000 ] - [ 0.0004375600000000, 0.0006584500000000, 0.0000111400000000 ] - [ 0.0012418000000000, 0.0014446600000000, -0.0005337700000000 ] - [ -0.0002101100000000, -0.0021296000000000, -0.0000089600000000 ] - [ 0.0003436100000000, -0.0006218300000000, -0.0001167600000000 ] - [ -0.0008765600000000, 0.0026696100000000, -0.0026090000000000 ] - [ 0.0002259800000000, 0.0011589500000000, -0.0007144000000000 ] - [ 0.0013954900000000, -0.0006452100000000, 0.0006179900000000 ] - [ -0.0421818900000000, -0.2514642600000000, 0.0220518200000000 ] - [ 0.0001324100000000, 0.0009633900000000, -0.0000938500000000 ] - [ 0.0002288400000000, 0.0007680300000000, -0.0001361600000000 ] - [ -0.0002285500000000, -0.0011600000000000, -0.0004796500000000 ] - [ 0.0015404800000000, -0.0020589900000000, 0.0003745800000000 ] - [ -0.0006128500000000, 0.0060632000000000, 0.0002039600000000 ] - [ -0.0001689300000000, 0.0004956300000000, -0.0001780900000000 ] - [ 0.0001328600000000, -0.0005569900000000, -0.0001383900000000 ] - [ 0.0011544700000000, -0.0013425200000000, -0.0008710600000000 ] - [ -0.0003264100000000, -0.0002966400000000, 0.0000522500000000 ] - [ -0.0010161300000000, -0.0014868900000000, 0.0011605500000000 ] - [ 0.0004078300000000, 0.0010118600000000, -0.0028813100000000 ] - [ -0.0001827400000000, 0.0004143700000000, 0.0004166700000000 ] - [ 0.0008927600000000, 0.0003526200000000, 0.0010266900000000 ] - [ -0.0002182700000000, -0.0013753400000000, 0.0008353200000000 ] - [ -0.0012498900000000, 0.0002869100000000, -0.0007327800000000 ] - [ -0.0010965100000000, 0.0006974900000000, -0.0022102400000000 ] - [ -0.0004550000000000, -0.0003567100000000, 0.0001309400000000 ] - [ -0.0007526500000000, -0.0004818200000000, -0.0002524400000000 ] - [ 0.0001166200000000, 0.0010448500000000, -0.0001895800000000 ] - [ -0.0003005200000000, 0.0002661500000000, -0.0000129600000000 ] - [ -0.0007273200000000, -0.0011488300000000, 0.0006786800000000 ] - [ -0.0005981500000000, -0.0008472400000000, -0.0000932200000000 ] - [ -0.0015232200000000, 0.0006037900000000, 0.0004247100000000 ] - [ -0.0023341400000000, 0.0022247700000000, 0.0025413200000000 ] - [ -0.0000397700000000, -0.0006857600000000, -0.0000071700000000 ] - [ 0.0000352300000000, 0.0001421000000000, 0.0001019900000000 ] - [ 0.0004198300000000, 0.0003536000000000, 0.0007647200000000 ] - [ -0.0006281800000000, 0.0009470600000000, -0.0003980000000000 ] - [ -0.0001813400000000, -0.0004790100000000, -0.0008442600000000 ] - [ 0.0001766200000000, -0.0006353000000000, -0.0002073400000000 ] - [ 0.0000850400000000, 0.0004123200000000, 0.0003319200000000 ] - [ 0.0188467900000000, 0.2503506800000000, -0.0065198700000000 ] - [ 0.0001551400000000, -0.0010472000000000, 0.0002740400000000 ] - [ -0.0000061500000000, -0.0005457700000000, 0.0000826100000000 ] - [ 0.0002849100000000, 0.0009903200000000, -0.0000181200000000 ] - [ -0.0005539900000000, 0.0007516000000000, 0.0000767300000000 ] - [ 0.0016429800000000, -0.0036608900000000, 0.0012733200000000 ] - [ 0.0002026100000000, -0.0006647500000000, -0.0001331800000000 ] - [ -0.0000085700000000, 0.0010222200000000, 0.0004995700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0061143000000000, 0.0017502500000000, -0.0056305800000000 ] - [ -0.0003430100000000, -0.0004655200000000, 0.0003078700000000 ] - [ -0.0002239900000000, -0.0007180100000000, 0.0008625800000000 ] - [ -0.0006444300000000, 0.0005449700000000, 0.0025865600000000 ] - [ -0.0000035600000000, 0.0008434100000000, -0.0012412500000000 ] - [ 0.0032486200000000, -0.0043748900000000, -0.0016707500000000 ] - [ -0.0000508200000000, -0.0003767000000000, 0.0005408400000000 ] - [ -0.0000702600000000, 0.0010077200000000, 0.0001816500000000 ] - [ -0.0109996000000000, 0.0017492600000000, 0.0013499500000000 ] - [ -0.0008051300000000, 0.0001791400000000, 0.0000950300000000 ] - [ -0.0002416500000000, -0.0001840700000000, -0.0003446000000000 ] - [ -0.0004271700000000, -0.0004725300000000, 0.0014644300000000 ] - [ 0.0011996700000000, -0.0007682600000000, 0.0004426700000000 ] - [ -0.0020400700000000, -0.0021362300000000, -0.0011166200000000 ] - [ 0.0005985700000000, -0.0001222400000000, 0.0007164500000000 ] - [ 0.0015874700000000, 0.0000379300000000, 0.0027252500000000 ] - [ 0.0007902000000000, -0.0022372600000000, 0.0009128000000000 ] - [ 0.0001561800000000, 0.0000353600000000, -0.0000421300000000 ] - [ 0.0000856100000000, 0.0003654700000000, -0.0001164700000000 ] - [ 0.0002974900000000, 0.0000960600000000, -0.0006482300000000 ] - [ -0.0012482600000000, -0.0001711800000000, 0.0000753500000000 ] - [ 0.0002070300000000, 0.0009058700000000, 0.0002843500000000 ] - [ -0.0000614000000000, 0.0001432600000000, -0.0001813600000000 ] - [ -0.0006128600000000, -0.0006561800000000, -0.0006637300000000 ] - [ 0.0009738400000000, 0.0003568700000000, -0.0008986300000000 ] - [ 0.0004254800000000, -0.0003262500000000, -0.0002737400000000 ] - [ -0.0003069000000000, 0.0000134000000000, 0.0002426200000000 ] - [ -0.0001329600000000, 0.0001060400000000, -0.0001675600000000 ] - [ -0.0001434200000000, 0.0000909100000000, -0.0005171000000000 ] - [ 0.0001641600000000, -0.0000615600000000, 0.0005644800000000 ] - [ -0.0000574700000000, -0.0003041700000000, 0.0000994000000000 ] - [ -0.0015117800000000, 0.0010631800000000, -0.0008273300000000 ] - [ 0.0065067600000000, 0.0070268400000000, 0.0069647800000000 ] - [ 0.0006008400000000, -0.0000445400000000, 0.0002054800000000 ] - [ -0.0000216300000000, 0.0003452800000000, -0.0000149200000000 ] - [ -0.0002223700000000, -0.0001659100000000, -0.0003775000000000 ] - [ -0.0004452100000000, -0.0000980200000000, 0.0000343100000000 ] - [ -0.0004299700000000, 0.0047433000000000, 0.0005226800000000 ] - [ -0.0000062300000000, -0.0005209900000000, -0.0004531000000000 ] - [ -0.0001708500000000, 0.0001641500000000, -0.0005193500000000 ] - [ 0.0027324100000000, 0.0000334200000000, 0.0013420300000000 ] - [ 0.0001454200000000, -0.0007710200000000, 0.0010045200000000 ] - [ 0.0003027100000000, -0.0003829400000000, -0.0002103300000000 ] - [ 0.0002187300000000, 0.0000747400000000, -0.0006608700000000 ] - [ -0.0006924900000000, 0.0006961700000000, -0.0001965100000000 ] - [ 0.0007738200000000, 0.0003349900000000, -0.0000428400000000 ] - [ -0.0001825300000000, 0.0002542100000000, -0.0007174200000000 ] - [ 0.0000624300000000, -0.0001080400000000, -0.0008173800000000 ] - [ 0.0001898800000000, -0.0016682900000000, 0.0002088900000000 ] - [ 0.0000535700000000, 0.0000705500000000, -0.0000213200000000 ] - [ 0.0003062900000000, 0.0005496700000000, 0.0000052500000000 ] - [ -0.0000299600000000, -0.0019805400000000, -0.0023224800000000 ] - [ 0.0000083800000000, -0.0001653900000000, -0.0001328200000000 ] - [ 0.0000180000000000, 0.0006450600000000, -0.0005425900000000 ] - [ 0.0000523600000000, 0.0001937800000000, -0.0003241800000000 ] - [ 0.0004501000000000, -0.0004169000000000, 0.0003270000000000 ] - [ -0.0185422500000000, 0.0100566600000000, 0.0430466000000000 ] - [ 0.0000137900000000, 0.0000133900000000, 0.0000741100000000 ] - [ 0.0001349500000000, 0.0003557400000000, -0.0001276200000000 ] - [ -0.0000610100000000, -0.0003350400000000, -0.0007251000000000 ] - [ 0.0007273300000000, -0.0006691000000000, 0.0003740300000000 ] - [ -0.0003884600000000, 0.0028466600000000, 0.0000569400000000 ] - [ -0.0001049900000000, -0.0001910300000000, -0.0001594800000000 ] - [ -0.0001515200000000, -0.0000790800000000, -0.0001890100000000 ] - [ -0.0006479600000000, 0.0001370300000000, 0.0006766900000000 ] - [ -0.0000604200000000, 0.0000509800000000, 0.0001556300000000 ] - [ -0.0001807100000000, -0.0004637200000000, 0.0003282000000000 ] - [ -0.0003763800000000, 0.0030495200000000, 0.0004424200000000 ] - [ -0.0000081900000000, 0.0001597300000000, 0.0002777500000000 ] - [ 0.0001489600000000, -0.0001324500000000, 0.0001999900000000 ] - [ -0.0002388400000000, -0.0002708100000000, 0.0001890500000000 ] - [ -0.0004852900000000, 0.0002847700000000, -0.0003749700000000 ] - [ 0.0002363000000000, 0.0012876700000000, 0.0005948100000000 ] - [ -0.0001705500000000, -0.0001503600000000, 0.0000558900000000 ] - [ -0.0001778200000000, -0.0002432300000000, -0.0001516100000000 ] - [ 0.0016130600000000, 0.0003266000000000, 0.0007143800000000 ] - [ 0.0000060800000000, -0.0000516400000000, 0.0000749900000000 ] - [ -0.0000973700000000, -0.0002152400000000, 0.0001574700000000 ] - [ -0.0001398100000000, -0.0001306300000000, -0.0000044100000000 ] - [ -0.0007284400000000, 0.0003351300000000, 0.0002165300000000 ] - [ -0.0033180700000000, -0.0282946900000000, 0.0021421900000000 ] - [ -0.0000229400000000, -0.0003597000000000, -0.0000283700000000 ] - [ -0.0000276200000000, 0.0002520000000000, 0.0002345400000000 ] - [ 0.0000051000000000, -0.0001275700000000, 0.0002956300000000 ] - [ -0.0002745600000000, 0.0000090600000000, -0.0005596100000000 ] - [ 0.0000324600000000, 0.0001070700000000, -0.0004422500000000 ] - [ 0.0000594400000000, -0.0003158400000000, -0.0000789000000000 ] - [ 0.0000414600000000, 0.0003044600000000, 0.0002821500000000 ] - [ 0.0163667800000000, 0.0088103800000000, -0.0513567000000000 ] - [ 0.0000141200000000, -0.0001667100000000, 0.0001251300000000 ] - [ -0.0000623000000000, -0.0000248500000000, 0.0001696500000000 ] - [ -0.0000068100000000, 0.0000905600000000, 0.0000535700000000 ] - [ -0.0001666300000000, 0.0000311700000000, 0.0000902300000000 ] - [ 0.0007567700000000, -0.0013727400000000, 0.0005344900000000 ] - [ 0.0000078700000000, -0.0000268700000000, -0.0000791400000000 ] - [ 0.0001300800000000, 0.0003890900000000, 0.0003406100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0062830300000000, -0.0015896000000000, 0.0053643800000000 ] - [ 0.0001403300000000, 0.0002570000000000, -0.0001480300000000 ] - [ 0.0004277500000000, 0.0009206400000000, -0.0007180000000000 ] - [ 0.0008583300000000, -0.0007546800000000, -0.0027563400000000 ] - [ 0.0001975500000000, -0.0010413200000000, 0.0013942600000000 ] - [ -0.0030365300000000, 0.0045681500000000, 0.0015227100000000 ] - [ -0.0001504500000000, 0.0001743100000000, -0.0006819900000000 ] - [ -0.0001247600000000, -0.0007971400000000, -0.0000415400000000 ] - [ 0.0112104500000000, -0.0014897600000000, -0.0008890900000000 ] - [ 0.0010669500000000, -0.0004389900000000, -0.0005746500000000 ] - [ -0.0000211300000000, 0.0004287800000000, -0.0001526900000000 ] - [ 0.0001809500000000, 0.0002355200000000, -0.0009761600000000 ] - [ -0.0014483600000000, 0.0005420300000000, -0.0009047200000000 ] - [ 0.0017681100000000, 0.0023598700000000, 0.0015732800000000 ] - [ -0.0003469500000000, -0.0001263300000000, -0.0002301300000000 ] - [ -0.0013125300000000, 0.0001963300000000, -0.0031992500000000 ] - [ -0.0008152800000000, 0.0021852800000000, -0.0009480800000000 ] - [ -0.0001593200000000, 0.0000162700000000, 0.0000950100000000 ] - [ -0.0000820000000000, -0.0004093000000000, 0.0001743100000000 ] - [ -0.0003005800000000, -0.0000592300000000, 0.0005937200000000 ] - [ 0.0012610100000000, 0.0001978300000000, -0.0000246200000000 ] - [ -0.0002019800000000, -0.0009355700000000, -0.0003402000000000 ] - [ 0.0000584700000000, -0.0000974600000000, 0.0001246900000000 ] - [ 0.0005966600000000, 0.0006139200000000, 0.0007159900000000 ] - [ -0.0007355100000000, -0.0001526300000000, 0.0010108700000000 ] - [ -0.0001800600000000, 0.0001264300000000, 0.0001857600000000 ] - [ 0.0000577700000000, 0.0001923500000000, -0.0003293900000000 ] - [ -0.0001180400000000, -0.0003148000000000, 0.0002450000000000 ] - [ -0.0001049900000000, -0.0002951400000000, 0.0004205300000000 ] - [ -0.0004124400000000, 0.0002624100000000, -0.0004679300000000 ] - [ 0.0003092100000000, 0.0001019800000000, -0.0000076600000000 ] - [ 0.0017507700000000, -0.0008542200000000, 0.0007504300000000 ] - [ -0.0060968200000000, -0.0064169100000000, -0.0068175100000000 ] - [ -0.0002767100000000, -0.0004083400000000, -0.0002355400000000 ] - [ -0.0003099700000000, 0.0001090400000000, -0.0000096700000000 ] - [ -0.0001100300000000, -0.0002910600000000, 0.0004026000000000 ] - [ 0.0001149400000000, -0.0003572600000000, -0.0000659100000000 ] - [ 0.0001024700000000, -0.0042398700000000, -0.0004710300000000 ] - [ 0.0003375600000000, 0.0000738500000000, 0.0004854000000000 ] - [ 0.0004992400000000, 0.0002888900000000, 0.0004928300000000 ] - [ -0.0028804200000000, -0.0003581800000000, -0.0017608900000000 ] - [ -0.0003037700000000, 0.0011001400000000, -0.0006055000000000 ] - [ -0.0001395500000000, 0.0000521900000000, 0.0006200600000000 ] - [ -0.0000676800000000, 0.0002454600000000, 0.0002497200000000 ] - [ 0.0008201800000000, -0.0003687400000000, 0.0005783500000000 ] - [ -0.0006082800000000, -0.0006440800000000, -0.0003648100000000 ] - [ 0.0000302000000000, 0.0000678400000000, 0.0003095400000000 ] - [ -0.0002169400000000, -0.0002121100000000, 0.0012278500000000 ] - [ -0.0001823500000000, 0.0016748800000000, -0.0004690000000000 ] - [ -0.0000626200000000, -0.0000992800000000, 0.0002639700000000 ] - [ -0.0002951800000000, -0.0005193400000000, 0.0002404000000000 ] - [ 0.0000396700000000, 0.0019755200000000, 0.0021065100000000 ] - [ 0.0000020800000000, 0.0001350800000000, 0.0003772800000000 ] - [ -0.0000047000000000, -0.0006164800000000, 0.0003047000000000 ] - [ -0.0000610500000000, -0.0002193400000000, 0.0000740400000000 ] - [ -0.0004628400000000, 0.0004466000000000, -0.0000755400000000 ] - [ 0.0177584600000000, -0.0120214800000000, -0.0427096900000000 ] - [ -0.0002118200000000, -0.0004172800000000, -0.0000276200000000 ] - [ 0.0000626200000000, 0.0000544800000000, 0.0001784800000000 ] - [ 0.0002617600000000, -0.0000750800000000, 0.0006794400000000 ] - [ -0.0005243600000000, 0.0002555100000000, -0.0003296200000000 ] - [ 0.0005842200000000, -0.0024204500000000, -0.0001124900000000 ] - [ -0.0000940400000000, -0.0002150000000000, 0.0001102700000000 ] - [ -0.0000476500000000, 0.0004881900000000, 0.0002375000000000 ] - [ 0.0004562800000000, -0.0001927200000000, -0.0007864300000000 ] - [ -0.0001194200000000, 0.0000152300000000, -0.0000330800000000 ] - [ 0.0003620100000000, 0.0003979300000000, -0.0002069600000000 ] - [ 0.0005703600000000, -0.0030258000000000, -0.0005617500000000 ] - [ 0.0001883500000000, -0.0000940600000000, -0.0001571200000000 ] - [ 0.0000302300000000, 0.0000633700000000, -0.0003231400000000 ] - [ 0.0000576800000000, 0.0003301200000000, -0.0003036600000000 ] - [ 0.0003000400000000, -0.0003489300000000, 0.0004926700000000 ] - [ -0.0004669800000000, -0.0011162300000000, -0.0006071900000000 ] - [ -0.0000754600000000, -0.0000082300000000, -0.0000248500000000 ] - [ 0.0004198900000000, 0.0003988500000000, 0.0001808900000000 ] - [ -0.0013956600000000, -0.0004843900000000, -0.0007508400000000 ] - [ 0.0002394800000000, -0.0001062200000000, -0.0000440000000000 ] - [ 0.0003413900000000, 0.0003735000000000, -0.0001889100000000 ] - [ -0.0001055500000000, -0.0000292600000000, -0.0000246200000000 ] - [ 0.0004883500000000, -0.0001805900000000, -0.0001867600000000 ] - [ 0.0036291700000000, 0.0292230400000000, -0.0023023200000000 ] - [ 0.0000339300000000, -0.0001601700000000, 0.0002087600000000 ] - [ 0.0000173200000000, 0.0002660500000000, -0.0000557600000000 ] - [ -0.0000191800000000, -0.0003940500000000, -0.0004743800000000 ] - [ 0.0002553500000000, -0.0005224300000000, 0.0007396200000000 ] - [ -0.0000443400000000, 0.0004082000000000, 0.0002623200000000 ] - [ -0.0000475400000000, -0.0002025100000000, -0.0001021200000000 ] - [ -0.0000304700000000, 0.0002147100000000, -0.0001009100000000 ] - [ -0.0160278500000000, -0.0068480200000000, 0.0505630100000000 ] - [ 0.0000852500000000, 0.0000310100000000, 0.0002254000000000 ] - [ -0.0000361600000000, 0.0001571800000000, 0.0001790100000000 ] - [ -0.0000914900000000, -0.0002201400000000, -0.0004013600000000 ] - [ 0.0000649900000000, -0.0001638100000000, 0.0002608400000000 ] - [ -0.0008489500000000, 0.0014928700000000, -0.0008785700000000 ] - [ 0.0000920000000000, -0.0001095700000000, -0.0002707200000000 ] - [ -0.0000299800000000, -0.0002552600000000, 0.0000083400000000 ]