# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66b66ce8-d345-42a2-b850-50a748123022/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 Bi2O3 / Pccn (56) / materials id 556549](https://mdr.nims.go.jp/datasets/25b03ce8-d783-4e96-b587-c20e9e763b9c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.914140840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.612781090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.585838390000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.966123440000000, 0.625887410000000, 0.318132580000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.533876560000000, 0.625887410000000, 0.818132580000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.466123440000000, 0.125887410000000, 0.681867420000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.466123440000000, 0.374112590000000, 0.181867420000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.966123440000000, 0.874112590000000, 0.818132580000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.533876560000000, 0.874112590000000, 0.318132580000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.033876560000000, 0.125887410000000, 0.181867420000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.033876560000000, 0.374112590000000, 0.681867420000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.400102080000000, 0.059596890000000, 0.318218590000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.099897920000000, 0.059596890000000, 0.818218590000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.475303960000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.524696040000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.024696040000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.099897920000000, 0.440403110000000, 0.318218590000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.400102080000000, 0.440403110000000, 0.818218590000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.900102080000000, 0.940403110000000, 0.181781410000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.599897920000000, 0.940403110000000, 0.681781410000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.599897920000000, 0.559596890000000, 0.181781410000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.900102080000000, 0.559596890000000, 0.681781410000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.975303960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.203494371154409, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.079284655213183, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179024155405255 ] # c*unit_cell: lattice: - [ 4.914140840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.612781090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.585838390000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.966123440000000, 0.625887410000000, 0.318132580000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.533876560000000, 0.625887410000000, 0.818132580000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.466123440000000, 0.125887410000000, 0.681867420000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.466123440000000, 0.374112590000000, 0.181867420000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.966123440000000, 0.874112590000000, 0.818132580000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.533876560000000, 0.874112590000000, 0.318132580000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.033876560000000, 0.125887410000000, 0.181867420000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.033876560000000, 0.374112590000000, 0.681867420000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.400102080000000, 0.059596890000000, 0.318218590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.099897920000000, 0.059596890000000, 0.818218590000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.475303960000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.524696040000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.024696040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.099897920000000, 0.440403110000000, 0.318218590000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.400102080000000, 0.440403110000000, 0.818218590000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.900102080000000, 0.940403110000000, 0.181781410000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.599897920000000, 0.940403110000000, 0.681781410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.599897920000000, 0.559596890000000, 0.181781410000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.900102080000000, 0.559596890000000, 0.681781410000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.975303960000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 14.742422520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.612781090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.171676780000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.322041146666667, 0.625887410000000, 0.159066290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.655374480000000, 0.625887410000000, 0.159066290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.988707813333333, 0.625887410000000, 0.159066290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.322041146666667, 0.625887410000000, 0.659066290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.655374480000000, 0.625887410000000, 0.659066290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.988707813333333, 0.625887410000000, 0.659066290000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.177958853333333, 0.625887410000000, 0.409066290000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.511292186666667, 0.625887410000000, 0.409066290000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.844625520000000, 0.625887410000000, 0.409066290000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.177958853333333, 0.625887410000000, 0.909066290000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 11 coordinates: [ 0.511292186666667, 0.625887410000000, 0.909066290000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 12 coordinates: [ 0.844625520000000, 0.625887410000000, 0.909066290000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 13 coordinates: [ 0.155374480000000, 0.125887410000000, 0.340933710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.488707813333333, 0.125887410000000, 0.340933710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.822041146666667, 0.125887410000000, 0.340933710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.155374480000000, 0.125887410000000, 0.840933710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.488707813333333, 0.125887410000000, 0.840933710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 18 coordinates: [ 0.822041146666667, 0.125887410000000, 0.840933710000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 19 coordinates: [ 0.155374480000000, 0.374112590000000, 0.090933710000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.488707813333333, 0.374112590000000, 0.090933710000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.822041146666667, 0.374112590000000, 0.090933710000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.155374480000000, 0.374112590000000, 0.590933710000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 23 coordinates: [ 0.488707813333333, 0.374112590000000, 0.590933710000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 24 coordinates: [ 0.822041146666667, 0.374112590000000, 0.590933710000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 25 coordinates: [ 0.322041146666667, 0.874112590000000, 0.409066290000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.655374480000000, 0.874112590000000, 0.409066290000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.988707813333333, 0.874112590000000, 0.409066290000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.322041146666667, 0.874112590000000, 0.909066290000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.655374480000000, 0.874112590000000, 0.909066290000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.988707813333333, 0.874112590000000, 0.909066290000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.177958853333333, 0.874112590000000, 0.159066290000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.511292186666667, 0.874112590000000, 0.159066290000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.844625520000000, 0.874112590000000, 0.159066290000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.177958853333333, 0.874112590000000, 0.659066290000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 35 coordinates: [ 0.511292186666667, 0.874112590000000, 0.659066290000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 36 coordinates: [ 0.844625520000000, 0.874112590000000, 0.659066290000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 37 coordinates: [ 0.011292186666667, 0.125887410000000, 0.090933710000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.344625520000000, 0.125887410000000, 0.090933710000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.677958853333333, 0.125887410000000, 0.090933710000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.011292186666667, 0.125887410000000, 0.590933710000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.344625520000000, 0.125887410000000, 0.590933710000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 42 coordinates: [ 0.677958853333333, 0.125887410000000, 0.590933710000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 43 coordinates: [ 0.011292186666667, 0.374112590000000, 0.340933710000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 44 coordinates: [ 0.344625520000000, 0.374112590000000, 0.340933710000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 45 coordinates: [ 0.677958853333333, 0.374112590000000, 0.340933710000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 46 coordinates: [ 0.011292186666667, 0.374112590000000, 0.840933710000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 47 coordinates: [ 0.344625520000000, 0.374112590000000, 0.840933710000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 48 coordinates: [ 0.677958853333333, 0.374112590000000, 0.840933710000000 ] mass: 208.980400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.133367360000000, 0.059596890000000, 0.159109295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.466700693333333, 0.059596890000000, 0.159109295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.800034026666667, 0.059596890000000, 0.159109295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.133367360000000, 0.059596890000000, 0.659109295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.466700693333333, 0.059596890000000, 0.659109295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.800034026666667, 0.059596890000000, 0.659109295000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.033299306666667, 0.059596890000000, 0.409109295000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.366632640000000, 0.059596890000000, 0.409109295000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.699965973333333, 0.059596890000000, 0.409109295000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.033299306666667, 0.059596890000000, 0.909109295000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.366632640000000, 0.059596890000000, 0.909109295000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.699965973333333, 0.059596890000000, 0.909109295000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.083333333333333, 0.250000000000000, 0.237651980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.416666666666667, 0.250000000000000, 0.237651980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.750000000000000, 0.250000000000000, 0.237651980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.083333333333333, 0.250000000000000, 0.737651980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.416666666666667, 0.250000000000000, 0.737651980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.737651980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.262348020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.583333333333333, 0.750000000000000, 0.262348020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.916666666666667, 0.750000000000000, 0.262348020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.250000000000000, 0.750000000000000, 0.762348020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.583333333333333, 0.750000000000000, 0.762348020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.916666666666667, 0.750000000000000, 0.762348020000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.750000000000000, 0.012348020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.583333333333333, 0.750000000000000, 0.012348020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.916666666666667, 0.750000000000000, 0.012348020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.250000000000000, 0.750000000000000, 0.512348020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.583333333333333, 0.750000000000000, 0.512348020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.916666666666667, 0.750000000000000, 0.512348020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.033299306666667, 0.440403110000000, 0.159109295000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.366632640000000, 0.440403110000000, 0.159109295000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.699965973333333, 0.440403110000000, 0.159109295000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.033299306666667, 0.440403110000000, 0.659109295000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.366632640000000, 0.440403110000000, 0.659109295000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.699965973333333, 0.440403110000000, 0.659109295000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.133367360000000, 0.440403110000000, 0.409109295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.466700693333333, 0.440403110000000, 0.409109295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.800034026666667, 0.440403110000000, 0.409109295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.133367360000000, 0.440403110000000, 0.909109295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.466700693333333, 0.440403110000000, 0.909109295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.800034026666667, 0.440403110000000, 0.909109295000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.300034026666667, 0.940403110000000, 0.090890705000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.633367360000000, 0.940403110000000, 0.090890705000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.966700693333333, 0.940403110000000, 0.090890705000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.300034026666667, 0.940403110000000, 0.590890705000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.633367360000000, 0.940403110000000, 0.590890705000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.966700693333333, 0.940403110000000, 0.590890705000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.199965973333333, 0.940403110000000, 0.340890705000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.533299306666667, 0.940403110000000, 0.340890705000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.866632640000000, 0.940403110000000, 0.340890705000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.199965973333333, 0.940403110000000, 0.840890705000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.533299306666667, 0.940403110000000, 0.840890705000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.866632640000000, 0.940403110000000, 0.840890705000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.199965973333333, 0.559596890000000, 0.090890705000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.533299306666667, 0.559596890000000, 0.090890705000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.866632640000000, 0.559596890000000, 0.090890705000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.199965973333333, 0.559596890000000, 0.590890705000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.533299306666667, 0.559596890000000, 0.590890705000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.866632640000000, 0.559596890000000, 0.590890705000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.300034026666667, 0.559596890000000, 0.340890705000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.633367360000000, 0.559596890000000, 0.340890705000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.966700693333333, 0.559596890000000, 0.340890705000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.300034026666667, 0.559596890000000, 0.840890705000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.633367360000000, 0.559596890000000, 0.840890705000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.966700693333333, 0.559596890000000, 0.840890705000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.083333333333333, 0.250000000000000, 0.487651980000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.416666666666667, 0.250000000000000, 0.487651980000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.750000000000000, 0.250000000000000, 0.487651980000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 118 coordinates: [ 0.083333333333333, 0.250000000000000, 0.987651980000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 119 coordinates: [ 0.416666666666667, 0.250000000000000, 0.987651980000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.987651980000000 ] mass: 15.999400 reduced_to: 115born_effective_charge:- # 1 (Bi) - [ 3.170915180000000, -1.068998660000000, 0.085847700000000 ] - [ -1.138138150000000, 4.747947610000000, -0.144750120000000 ] - [ 0.657925750000000, -0.072504560000000, 3.976130150000000 ]- # 2 (Bi) - [ 3.170915180000000, 1.068998660000000, -0.085847700000000 ] - [ 1.138138150000000, 4.747947610000000, -0.144750120000000 ] - [ -0.657925750000000, -0.072504560000000, 3.976130150000000 ]- # 3 (Bi) - [ 3.170915180000000, -1.068998660000000, -0.085847700000000 ] - [ -1.138138150000000, 4.747947610000000, 0.144750120000000 ] - [ -0.657925750000000, 0.072504560000000, 3.976130150000000 ]- # 4 (Bi) - [ 3.170915180000000, 1.068998660000000, -0.085847700000000 ] - [ 1.138138150000000, 4.747947610000000, -0.144750120000000 ] - [ -0.657925750000000, -0.072504560000000, 3.976130150000000 ]- # 5 (Bi) - [ 3.170915180000000, 1.068998660000000, 0.085847700000000 ] - [ 1.138138150000000, 4.747947610000000, 0.144750120000000 ] - [ 0.657925750000000, 0.072504560000000, 3.976130150000000 ]- # 6 (Bi) - [ 3.170915180000000, -1.068998660000000, -0.085847700000000 ] - [ -1.138138150000000, 4.747947610000000, 0.144750120000000 ] - [ -0.657925750000000, 0.072504560000000, 3.976130150000000 ]- # 7 (Bi) - [ 3.170915180000000, 1.068998660000000, 0.085847700000000 ] - [ 1.138138150000000, 4.747947610000000, 0.144750120000000 ] - [ 0.657925750000000, 0.072504560000000, 3.976130150000000 ]- # 8 (Bi) - [ 3.170915180000000, -1.068998660000000, 0.085847700000000 ] - [ -1.138138150000000, 4.747947610000000, -0.144750120000000 ] - [ 0.657925750000000, -0.072504560000000, 3.976130150000000 ]- # 9 (O) - [ -2.299162670000000, 0.934717750000000, -0.521035530000000 ] - [ 0.708812760000000, -2.828476530000000, -0.365809140000000 ] - [ -1.019455020000000, -0.063610870000000, -2.597497510000000 ]- # 10 (O) - [ -2.299162670000000, -0.934717750000000, 0.521035530000000 ] - [ -0.708812760000000, -2.828476530000000, -0.365809140000000 ] - [ 1.019455020000000, -0.063610870000000, -2.597497510000000 ]- # 11 (O) - [ -1.743505010000000, 0.581273720000000, 0.000000000000000 ] - [ 0.800207690000000, -3.838942170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.757265290000000 ]- # 12 (O) - [ -1.743505010000000, 0.581273720000000, 0.000000000000000 ] - [ 0.800207690000000, -3.838942170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.757265290000000 ]- # 13 (O) - [ -1.743505010000000, -0.581273720000000, 0.000000000000000 ] - [ -0.800207690000000, -3.838942170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.757265290000000 ]- # 14 (O) - [ -2.299162670000000, 0.934717750000000, 0.521035530000000 ] - [ 0.708812760000000, -2.828476530000000, 0.365809140000000 ] - [ 1.019455020000000, 0.063610870000000, -2.597497510000000 ]- # 15 (O) - [ -2.299162670000000, -0.934717750000000, -0.521035530000000 ] - [ -0.708812760000000, -2.828476530000000, 0.365809140000000 ] - [ -1.019455020000000, 0.063610870000000, -2.597497510000000 ]- # 16 (O) - [ -2.299162670000000, -0.934717750000000, 0.521035530000000 ] - [ -0.708812760000000, -2.828476530000000, -0.365809140000000 ] - [ 1.019455020000000, -0.063610870000000, -2.597497510000000 ]- # 17 (O) - [ -2.299162670000000, 0.934717750000000, -0.521035530000000 ] - [ 0.708812760000000, -2.828476530000000, -0.365809140000000 ] - [ -1.019455020000000, -0.063610870000000, -2.597497510000000 ]- # 18 (O) - [ -2.299162670000000, -0.934717750000000, -0.521035530000000 ] - [ -0.708812760000000, -2.828476530000000, 0.365809140000000 ] - [ -1.019455020000000, 0.063610870000000, -2.597497510000000 ]- # 19 (O) - [ -2.299162670000000, 0.934717750000000, 0.521035530000000 ] - [ 0.708812760000000, -2.828476530000000, 0.365809140000000 ] - [ 1.019455020000000, 0.063610870000000, -2.597497510000000 ]- # 20 (O) - [ -1.743505010000000, -0.581273720000000, 0.000000000000000 ] - [ -0.800207690000000, -3.838942170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.757265290000000 ]dielectric_constant: - [ 5.469368740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.629132310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.031256070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1782922600000000, -0.0232261400000000, 0.0090822200000000 ] - [ 0.0040730700000000, 0.0006390900000000, 0.0022328100000000 ] - [ 0.0040329700000000, -0.0010154800000000, -0.0006437500000000 ] - [ -0.0035223400000000, 0.0019075900000000, 0.0012485500000000 ] - [ 0.0004587800000000, -0.0001738000000000, -0.0001919600000000 ] - [ 0.0004613000000000, -0.0004251900000000, 0.0009688500000000 ] - [ 0.0052981300000000, 0.0056996800000000, -0.0168694600000000 ] - [ 0.0046961300000000, 0.0001454300000000, 0.0052419400000000 ] - [ 0.0029361200000000, 0.0003570900000000, 0.0001524600000000 ] - [ 0.0052359600000000, -0.0044994100000000, 0.0239668000000000 ] - [ 0.0047047100000000, 0.0021724900000000, -0.0081919700000000 ] - [ 0.0029362200000000, 0.0002123700000000, 0.0002670500000000 ] - [ -0.0011230000000000, -0.0008657900000000, -0.0009253600000000 ] - [ -0.0011366000000000, -0.0022548200000000, 0.0008591700000000 ] - [ 0.0001563000000000, -0.0008077800000000, -0.0001690500000000 ] - [ -0.0015182600000000, 0.0000036900000000, 0.0002668500000000 ] - [ -0.0015227500000000, -0.0011990900000000, -0.0008277800000000 ] - [ 0.0002445100000000, -0.0008068600000000, -0.0002287600000000 ] - [ 0.0062069800000000, 0.0131579500000000, 0.0002493200000000 ] - [ 0.0062186900000000, -0.0089890700000000, -0.0053399400000000 ] - [ 0.0010214000000000, 0.0008127600000000, -0.0006330800000000 ] - [ -0.0020317100000000, 0.0005146600000000, 0.0001833600000000 ] - [ -0.0020435700000000, -0.0010096800000000, 0.0012228700000000 ] - [ 0.0003379900000000, 0.0005820300000000, -0.0001448100000000 ] - [ -0.0045531300000000, -0.0056142100000000, -0.0044772300000000 ] - [ 0.0002728500000000, 0.0022038700000000, 0.0006630700000000 ] - [ -0.0000318200000000, 0.0001821200000000, -0.0000940300000000 ] - [ -0.0045476000000000, -0.0046212500000000, 0.0011503800000000 ] - [ -0.0000348100000000, 0.0020126500000000, -0.0007817700000000 ] - [ 0.0002748500000000, -0.0000269100000000, 0.0004834100000000 ] - [ 0.0068305000000000, -0.0131941500000000, 0.0006574400000000 ] - [ 0.0015156200000000, 0.0043703100000000, 0.0008533400000000 ] - [ 0.0027652400000000, -0.0004435400000000, 0.0001385800000000 ] - [ 0.0019894300000000, -0.0011300200000000, 0.0005492200000000 ] - [ -0.0009518800000000, 0.0016077600000000, 0.0004262500000000 ] - [ 0.0022316500000000, -0.0002191600000000, 0.0003404600000000 ] - [ 0.0023990000000000, 0.0009913200000000, -0.0001840900000000 ] - [ -0.0024198200000000, -0.0040806300000000, -0.0011176000000000 ] - [ 0.0021038300000000, 0.0001361800000000, -0.0003331500000000 ] - [ 0.0018439700000000, 0.0002109800000000, -0.0001350400000000 ] - [ -0.0008214500000000, -0.0023168000000000, 0.0000474000000000 ] - [ 0.0016925100000000, -0.0000727000000000, -0.0000348200000000 ] - [ 0.0020031100000000, -0.0000485500000000, -0.0015941100000000 ] - [ -0.0030678000000000, -0.0019201500000000, 0.0092005500000000 ] - [ 0.0026385000000000, -0.0012125900000000, 0.0005009900000000 ] - [ 0.0031529500000000, 0.0002366700000000, 0.0011071600000000 ] - [ -0.0028972800000000, 0.0014506300000000, -0.0019265700000000 ] - [ 0.0028049300000000, -0.0011163800000000, -0.0004755200000000 ] - [ -0.0028877200000000, -0.0009316600000000, 0.0016097100000000 ] - [ -0.0017188500000000, -0.0027614000000000, 0.0018640900000000 ] - [ -0.0036619700000000, -0.0020068200000000, 0.0011828800000000 ] - [ -0.0029198800000000, -0.0019895000000000, 0.0011725300000000 ] - [ -0.0020151800000000, -0.0024329000000000, 0.0015820600000000 ] - [ -0.0033651000000000, -0.0020210100000000, 0.0012392600000000 ] - [ 0.0022239500000000, -0.0023999900000000, 0.0015763900000000 ] - [ 0.0042597800000000, -0.0001758300000000, 0.0008221200000000 ] - [ 0.0019859000000000, -0.0029569600000000, 0.0014333400000000 ] - [ 0.0024383000000000, -0.0026358800000000, 0.0011165400000000 ] - [ 0.0038340800000000, -0.0000860800000000, 0.0017929800000000 ] - [ 0.0020139200000000, -0.0029799300000000, 0.0017277600000000 ] - [ -0.0014466600000000, -0.0007419200000000, 0.0013030100000000 ] - [ -0.0003272400000000, 0.0049443900000000, -0.0024007600000000 ] - [ -0.0008566300000000, 0.0005604800000000, -0.0001977000000000 ] - [ 0.0000375400000000, -0.0003622200000000, -0.0006867700000000 ] - [ 0.0009219400000000, 0.0003460800000000, -0.0002954700000000 ] - [ -0.0008050100000000, 0.0004973900000000, -0.0001017200000000 ] - [ 0.0303292000000000, -0.0192651600000000, -0.0154629400000000 ] - [ -0.0008152100000000, -0.0013379100000000, -0.0004795400000000 ] - [ -0.0013740800000000, 0.0009823500000000, 0.0007871700000000 ] - [ 0.0025759100000000, 0.0015380400000000, -0.0025348200000000 ] - [ -0.0005423900000000, -0.0014019600000000, 0.0010674200000000 ] - [ -0.0007418700000000, 0.0002581700000000, 0.0000392600000000 ] - [ 0.0144890200000000, -0.0016995700000000, 0.0030561500000000 ] - [ -0.0011782200000000, -0.0020420700000000, 0.0010462800000000 ] - [ -0.0010639500000000, 0.0001208000000000, -0.0001397200000000 ] - [ 0.0006997900000000, 0.0001381300000000, 0.0014481700000000 ] - [ -0.0012182800000000, -0.0018428500000000, -0.0007050000000000 ] - [ -0.0007820700000000, -0.0001717400000000, 0.0001162400000000 ] - [ 0.0010124700000000, 0.0014537800000000, 0.0021799600000000 ] - [ 0.0034553300000000, 0.0164732800000000, -0.0027800600000000 ] - [ 0.0006239900000000, 0.0034951700000000, 0.0012777600000000 ] - [ 0.0026910400000000, 0.0023986900000000, 0.0006431900000000 ] - [ 0.0040838400000000, 0.0011396500000000, 0.0009868200000000 ] - [ 0.0017053300000000, 0.0030517900000000, 0.0017804500000000 ] - [ -0.0016633400000000, 0.0016177700000000, 0.0020195400000000 ] - [ -0.0025039000000000, 0.0033975500000000, -0.0007532800000000 ] - [ -0.0038018600000000, 0.0020797000000000, 0.0009965000000000 ] - [ -0.0057397900000000, -0.0008247400000000, -0.0015111600000000 ] - [ -0.0013427400000000, 0.0037719200000000, 0.0041530000000000 ] - [ -0.0039430100000000, 0.0020017200000000, 0.0011760300000000 ] - [ -0.0003206100000000, 0.0055438000000000, -0.0016357500000000 ] - [ -0.0039922600000000, 0.0015379400000000, -0.0010074500000000 ] - [ -0.0039272600000000, 0.0020785100000000, -0.0011724400000000 ] - [ -0.0027377700000000, 0.0039696400000000, -0.0000912000000000 ] - [ -0.0025627600000000, 0.0017779800000000, -0.0019139000000000 ] - [ -0.0034115800000000, 0.0021974700000000, -0.0011361500000000 ] - [ 0.0022557800000000, 0.0051614000000000, 0.0005546400000000 ] - [ 0.0029180600000000, 0.0021699000000000, -0.0021893800000000 ] - [ 0.0018269800000000, 0.0029709200000000, -0.0014704700000000 ] - [ 0.0025772800000000, 0.0029479800000000, -0.0015267100000000 ] - [ 0.0035290900000000, 0.0021797800000000, -0.0012321600000000 ] - [ 0.0016108900000000, 0.0029012800000000, -0.0016912400000000 ] - [ 0.0909147300000000, 0.0309201200000000, 0.0188036100000000 ] - [ -0.0037500400000000, -0.0028011400000000, 0.0016630400000000 ] - [ 0.0003268600000000, -0.0032727600000000, -0.0019610600000000 ] - [ 0.0042120600000000, -0.0032557000000000, -0.0007960700000000 ] - [ 0.0019151600000000, -0.0019315800000000, -0.0030552300000000 ] - [ 0.0015117200000000, -0.0028707600000000, -0.0016589600000000 ] - [ 0.0185088900000000, 0.0005210800000000, -0.0190994500000000 ] - [ -0.0038825600000000, -0.0016285900000000, -0.0019734200000000 ] - [ -0.0037804200000000, -0.0021498300000000, -0.0004388100000000 ] - [ 0.0015110300000000, -0.0035641000000000, -0.0036493900000000 ] - [ -0.0046966800000000, -0.0018499800000000, -0.0000611500000000 ] - [ -0.0042490500000000, -0.0020931200000000, -0.0014089700000000 ] - [ -0.0001032600000000, -0.0000957800000000, 0.0002091300000000 ] - [ -0.0000164400000000, 0.0018621100000000, -0.0013343000000000 ] - [ -0.0006568100000000, 0.0000350600000000, -0.0004006600000000 ] - [ -0.0022104200000000, -0.0019035100000000, -0.0016541400000000 ] - [ 0.0018397700000000, 0.0032176100000000, 0.0016278400000000 ] - [ -0.0008489200000000, -0.0000916200000000, -0.0001881400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1808474300000000, 0.0239322000000000, -0.0072574000000000 ] - [ -0.0060744300000000, -0.0010078100000000, -0.0017918100000000 ] - [ -0.0061136000000000, 0.0006289800000000, 0.0010576700000000 ] - [ 0.0014399900000000, -0.0022930300000000, -0.0008757000000000 ] - [ -0.0025161700000000, -0.0002130900000000, 0.0005943100000000 ] - [ -0.0025144200000000, 0.0000392700000000, -0.0005655900000000 ] - [ -0.0031514200000000, -0.0061004700000000, 0.0173999100000000 ] - [ -0.0026465300000000, -0.0005471600000000, -0.0048172800000000 ] - [ -0.0008619900000000, -0.0007415000000000, 0.0002582300000000 ] - [ -0.0032143800000000, 0.0041162000000000, -0.0237602800000000 ] - [ -0.0026376100000000, -0.0025355500000000, 0.0085001500000000 ] - [ -0.0008617800000000, -0.0005951200000000, 0.0001341500000000 ] - [ -0.0009253300000000, 0.0004658200000000, 0.0005208800000000 ] - [ -0.0009392200000000, 0.0018787000000000, -0.0012630200000000 ] - [ -0.0022160200000000, 0.0004171400000000, -0.0002377600000000 ] - [ -0.0005431900000000, -0.0003962000000000, -0.0006780800000000 ] - [ -0.0005483300000000, 0.0008180600000000, 0.0004195000000000 ] - [ -0.0023047700000000, 0.0004172100000000, -0.0001792600000000 ] - [ -0.0083059000000000, -0.0128055500000000, -0.0006783700000000 ] - [ -0.0082941400000000, 0.0092638000000000, 0.0049323300000000 ] - [ -0.0030814300000000, -0.0004317000000000, 0.0002237100000000 ] - [ -0.0000238000000000, -0.0001204700000000, -0.0005971000000000 ] - [ -0.0000352100000000, 0.0013829100000000, -0.0016355000000000 ] - [ -0.0023971900000000, -0.0001944700000000, -0.0002630800000000 ] - [ 0.0024607600000000, 0.0059483300000000, 0.0048385900000000 ] - [ -0.0023316400000000, -0.0017983700000000, -0.0002553700000000 ] - [ -0.0020209900000000, 0.0002063100000000, 0.0005022600000000 ] - [ 0.0024663800000000, 0.0050085600000000, -0.0007250400000000 ] - [ -0.0020238500000000, -0.0016085000000000, 0.0011849600000000 ] - [ -0.0023299400000000, 0.0004162200000000, -0.0000757900000000 ] - [ -0.0047516700000000, 0.0136120100000000, -0.0002037300000000 ] - [ 0.0005278600000000, -0.0039541700000000, -0.0004384600000000 ] - [ -0.0006936900000000, 0.0008347200000000, 0.0002702500000000 ] - [ 0.0000784800000000, 0.0015126300000000, -0.0001506600000000 ] - [ 0.0030007900000000, -0.0012081000000000, -0.0000182700000000 ] - [ -0.0001598500000000, 0.0006050600000000, 0.0000662200000000 ] - [ -0.0003268300000000, -0.0013786700000000, -0.0002188400000000 ] - [ 0.0044728400000000, 0.0036877000000000, 0.0007158700000000 ] - [ -0.0000380800000000, -0.0005197400000000, -0.0000738600000000 ] - [ 0.0002277700000000, -0.0005926400000000, -0.0002750600000000 ] - [ 0.0028804900000000, 0.0019276800000000, -0.0004606500000000 ] - [ 0.0003739100000000, -0.0003124700000000, -0.0003728200000000 ] - [ 0.0000682300000000, 0.0004261400000000, 0.0011933800000000 ] - [ 0.0050578000000000, 0.0023969900000000, -0.0095827100000000 ] - [ -0.0005697100000000, 0.0015881100000000, -0.0009035500000000 ] - [ -0.0010776400000000, 0.0001457700000000, -0.0015198700000000 ] - [ 0.0049512300000000, -0.0010600400000000, 0.0015190400000000 ] - [ -0.0007349600000000, 0.0014898200000000, 0.0000677800000000 ] - [ -0.0024874900000000, -0.0038719200000000, 0.0011354600000000 ] - [ -0.0036450900000000, -0.0020470100000000, 0.0008836300000000 ] - [ -0.0017078100000000, -0.0028157700000000, 0.0015582300000000 ] - [ -0.0024521500000000, -0.0028212900000000, 0.0015734600000000 ] - [ -0.0033495100000000, -0.0023690000000000, 0.0011711800000000 ] - [ -0.0020047600000000, -0.0028008400000000, 0.0015023900000000 ] - [ 0.0031390500000000, -0.0023980600000000, 0.0011769600000000 ] - [ 0.0011147300000000, -0.0046314100000000, 0.0019247400000000 ] - [ 0.0033799000000000, -0.0018699000000000, 0.0013086600000000 ] - [ 0.0029297300000000, -0.0021609200000000, 0.0016344300000000 ] - [ 0.0015393300000000, -0.0047289200000000, 0.0009488100000000 ] - [ 0.0033516400000000, -0.0018470100000000, 0.0010139300000000 ] - [ 0.0014822100000000, 0.0007515000000000, -0.0016950900000000 ] - [ 0.0003092900000000, -0.0049647400000000, 0.0019997000000000 ] - [ 0.0008541000000000, -0.0005558100000000, -0.0002170400000000 ] - [ 0.0000000800000000, 0.0003604300000000, 0.0003046000000000 ] - [ -0.0009593800000000, -0.0003454800000000, -0.0000862300000000 ] - [ 0.0008017700000000, -0.0004946100000000, -0.0003113200000000 ] - [ -0.0307687400000000, 0.0201107500000000, 0.0164282100000000 ] - [ 0.0008600300000000, 0.0013212000000000, 0.0008552600000000 ] - [ 0.0013318200000000, -0.0009857000000000, -0.0004075300000000 ] - [ -0.0025830000000000, -0.0015482100000000, 0.0029565000000000 ] - [ 0.0005802500000000, 0.0013900200000000, -0.0006770000000000 ] - [ 0.0006947700000000, -0.0002581200000000, 0.0003470300000000 ] - [ -0.0146068600000000, 0.0018560900000000, -0.0028104000000000 ] - [ 0.0012118900000000, 0.0020180000000000, -0.0006546800000000 ] - [ 0.0010207000000000, -0.0001279200000000, 0.0005264700000000 ] - [ -0.0007075000000000, -0.0001305000000000, -0.0010066600000000 ] - [ 0.0012523800000000, 0.0018350800000000, 0.0010866000000000 ] - [ 0.0007343400000000, 0.0001686500000000, 0.0002673100000000 ] - [ 0.0043495600000000, 0.0033474100000000, 0.0005795000000000 ] - [ 0.0020498100000000, -0.0115551800000000, 0.0054585600000000 ] - [ 0.0047355600000000, 0.0013403800000000, 0.0014606400000000 ] - [ 0.0026722600000000, 0.0024006100000000, 0.0021089000000000 ] - [ 0.0012914900000000, 0.0036718800000000, 0.0017655600000000 ] - [ 0.0036585800000000, 0.0017767000000000, 0.0009633500000000 ] - [ -0.0037245700000000, 0.0031858300000000, 0.0007221200000000 ] - [ -0.0028415000000000, 0.0014123900000000, 0.0035081200000000 ] - [ -0.0015700200000000, 0.0027432100000000, 0.0017441400000000 ] - [ 0.0003708900000000, 0.0056292100000000, 0.0042368700000000 ] - [ -0.0040146500000000, 0.0010426100000000, -0.0014004400000000 ] - [ -0.0014273000000000, 0.0028224500000000, 0.0015660200000000 ] - [ -0.0050378400000000, -0.0007109300000000, -0.0011131100000000 ] - [ -0.0013760900000000, 0.0032712400000000, -0.0017418000000000 ] - [ -0.0014530200000000, 0.0027162000000000, -0.0015776700000000 ] - [ -0.0026302000000000, 0.0008564900000000, -0.0026417500000000 ] - [ -0.0028049700000000, 0.0030293900000000, -0.0008356100000000 ] - [ -0.0019641500000000, 0.0025970700000000, -0.0016126700000000 ] - [ 0.0030957300000000, -0.0002898200000000, -0.0032861000000000 ] - [ 0.0024588500000000, 0.0026182900000000, -0.0005653500000000 ] - [ 0.0035361400000000, 0.0018439800000000, -0.0012791100000000 ] - [ 0.0027893400000000, 0.0018844500000000, -0.0012221200000000 ] - [ 0.0018473200000000, 0.0026123600000000, -0.0015172700000000 ] - [ 0.0037535200000000, 0.0019145400000000, -0.0010553200000000 ] - [ -0.0896155800000000, -0.0378466200000000, -0.0233933300000000 ] - [ 0.0090540000000000, -0.0019958400000000, -0.0043688600000000 ] - [ 0.0050413800000000, -0.0015388300000000, -0.0007828900000000 ] - [ 0.0011432900000000, -0.0015668700000000, -0.0019170300000000 ] - [ 0.0034537300000000, -0.0028583400000000, 0.0002994300000000 ] - [ 0.0038502600000000, -0.0019455400000000, -0.0010893300000000 ] - [ -0.0238258200000000, -0.0054396100000000, 0.0165274900000000 ] - [ -0.0014862800000000, -0.0031797200000000, -0.0007873100000000 ] - [ -0.0015971500000000, -0.0026448300000000, -0.0023159600000000 ] - [ -0.0068939700000000, -0.0012637100000000, 0.0009141100000000 ] - [ -0.0006828500000000, -0.0029611500000000, -0.0026709300000000 ] - [ -0.0011267600000000, -0.0027006700000000, -0.0013362600000000 ] - [ 0.0001391000000000, 0.0000939200000000, -0.0005907000000000 ] - [ -0.0000121200000000, -0.0018618300000000, 0.0009592800000000 ] - [ 0.0006540600000000, -0.0000342800000000, -0.0000135000000000 ] - [ 0.0022582800000000, 0.0019139300000000, 0.0012781600000000 ] - [ -0.0018704500000000, -0.0032143800000000, -0.0020139500000000 ] - [ 0.0008481800000000, 0.0000935200000000, -0.0002257900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0236789300000000, -0.1115941000000000, -0.0099626100000000 ] - [ -0.0018590700000000, -0.0022757700000000, -0.0006546000000000 ] - [ -0.0001962000000000, -0.0022736800000000, 0.0002022300000000 ] - [ 0.0010640900000000, -0.0047889400000000, -0.0001930400000000 ] - [ -0.0012655800000000, -0.0009508400000000, 0.0000532200000000 ] - [ -0.0010086300000000, -0.0009498300000000, 0.0001266700000000 ] - [ 0.0053699900000000, -0.0198594000000000, 0.0048708600000000 ] - [ -0.0013399300000000, -0.0047685700000000, -0.0005872000000000 ] - [ 0.0006309700000000, -0.0011085600000000, -0.0000523900000000 ] - [ -0.0048593800000000, -0.0198861000000000, 0.0031280800000000 ] - [ 0.0006710700000000, -0.0047731300000000, 0.0020668900000000 ] - [ 0.0004845200000000, -0.0011094900000000, 0.0004442200000000 ] - [ -0.0030946000000000, 0.0047334500000000, 0.0007378300000000 ] - [ -0.0016921300000000, 0.0047283300000000, -0.0010928200000000 ] - [ -0.0016439000000000, 0.0006754900000000, -0.0002421700000000 ] - [ -0.0020445300000000, 0.0029471300000000, -0.0001054300000000 ] - [ -0.0008269300000000, 0.0029388100000000, 0.0003505800000000 ] - [ -0.0016434000000000, 0.0008176700000000, -0.0002281200000000 ] - [ 0.0080568100000000, 0.0080889000000000, 0.0021832000000000 ] - [ -0.0139222500000000, 0.0080315200000000, 0.0088568300000000 ] - [ -0.0016518900000000, 0.0005962400000000, 0.0001155300000000 ] - [ 0.0001636700000000, 0.0010782500000000, -0.0008652700000000 ] - [ -0.0013472300000000, 0.0010764900000000, -0.0023803500000000 ] - [ -0.0014191800000000, 0.0003231700000000, -0.0002872300000000 ] - [ 0.0037701100000000, 0.0113994000000000, 0.0133581400000000 ] - [ -0.0008103900000000, -0.0004300200000000, 0.0004757100000000 ] - [ -0.0028411300000000, -0.0005428100000000, 0.0006107300000000 ] - [ 0.0047512300000000, 0.0114207100000000, -0.0089274800000000 ] - [ -0.0010198300000000, -0.0005415300000000, -0.0000896900000000 ] - [ -0.0030335400000000, -0.0004299300000000, -0.0005233300000000 ] - [ -0.0124557100000000, 0.0262682800000000, -0.0014850500000000 ] - [ 0.0052020800000000, 0.0010883800000000, 0.0008392400000000 ] - [ 0.0003952600000000, -0.0002742000000000, 0.0006205200000000 ] - [ -0.0002904200000000, -0.0005250800000000, -0.0005111200000000 ] - [ 0.0024430300000000, -0.0002488900000000, -0.0000241700000000 ] - [ 0.0006223500000000, 0.0000626300000000, 0.0000718800000000 ] - [ -0.0001543200000000, 0.0015903700000000, -0.0011338000000000 ] - [ 0.0049138200000000, 0.0086424800000000, 0.0008258100000000 ] - [ 0.0007092600000000, 0.0016668500000000, -0.0000391100000000 ] - [ 0.0006308800000000, 0.0006274900000000, -0.0000370600000000 ] - [ 0.0031494400000000, 0.0036925600000000, -0.0000590100000000 ] - [ 0.0009143900000000, 0.0006018800000000, -0.0002424800000000 ] - [ 0.0007946200000000, 0.0018201800000000, -0.0006371600000000 ] - [ -0.0011429500000000, 0.0179490100000000, -0.0191179100000000 ] - [ -0.0003636800000000, 0.0008136100000000, -0.0009391000000000 ] - [ 0.0010791800000000, 0.0008349900000000, 0.0000612200000000 ] - [ 0.0022774100000000, 0.0016200900000000, 0.0037056200000000 ] - [ -0.0002661100000000, 0.0003549900000000, 0.0004372100000000 ] - [ -0.0009939300000000, -0.0076389300000000, 0.0006878900000000 ] - [ -0.0026768300000000, -0.0052590600000000, 0.0003162800000000 ] - [ -0.0020390300000000, -0.0029540300000000, 0.0014049600000000 ] - [ -0.0020252800000000, -0.0035300400000000, 0.0015109800000000 ] - [ -0.0030953100000000, -0.0033183200000000, 0.0011166100000000 ] - [ -0.0022995900000000, -0.0028368100000000, 0.0014063900000000 ] - [ 0.0033577600000000, -0.0029775100000000, 0.0009366000000000 ] - [ 0.0007357300000000, -0.0064607500000000, 0.0015762100000000 ] - [ 0.0028365300000000, -0.0026541400000000, 0.0012835800000000 ] - [ 0.0029019800000000, -0.0031308100000000, 0.0014955700000000 ] - [ 0.0010586500000000, -0.0066978200000000, 0.0008180300000000 ] - [ 0.0027251900000000, -0.0028241600000000, 0.0011996500000000 ] - [ 0.0006856600000000, -0.0026013900000000, 0.0005263400000000 ] - [ 0.0017169800000000, -0.0088618800000000, 0.0015201000000000 ] - [ 0.0004126800000000, -0.0007649400000000, -0.0001984100000000 ] - [ 0.0002964200000000, -0.0011313900000000, -0.0001172000000000 ] - [ -0.0001123600000000, -0.0018594200000000, -0.0003971100000000 ] - [ 0.0004519900000000, -0.0007046300000000, -0.0003139500000000 ] - [ -0.0128404300000000, 0.0239185500000000, 0.0115753400000000 ] - [ -0.0007113300000000, 0.0017103200000000, -0.0003796100000000 ] - [ -0.0000809300000000, 0.0010848900000000, 0.0004875700000000 ] - [ 0.0010091500000000, 0.0037218200000000, 0.0024136500000000 ] - [ -0.0000584900000000, 0.0009342400000000, 0.0000549800000000 ] - [ 0.0003281700000000, 0.0005975600000000, 0.0003614000000000 ] - [ 0.0029987100000000, 0.0013824600000000, 0.0095011300000000 ] - [ -0.0001723100000000, 0.0019544900000000, 0.0004034000000000 ] - [ 0.0003697500000000, 0.0009525100000000, -0.0000872600000000 ] - [ 0.0004200900000000, 0.0041610800000000, -0.0029752500000000 ] - [ 0.0003809700000000, 0.0013163600000000, 0.0005702700000000 ] - [ 0.0004734600000000, 0.0008419700000000, 0.0001102900000000 ] - [ 0.0009124700000000, 0.0026293400000000, 0.0022684500000000 ] - [ 0.0095007500000000, 0.0139405200000000, 0.0015522300000000 ] - [ 0.0041764500000000, 0.0027450300000000, 0.0017386200000000 ] - [ 0.0024195000000000, 0.0025456100000000, 0.0014704000000000 ] - [ 0.0022791700000000, 0.0034824000000000, 0.0013870600000000 ] - [ 0.0031660900000000, 0.0025632200000000, 0.0010724900000000 ] - [ -0.0039431200000000, 0.0040856700000000, 0.0024338700000000 ] - [ 0.0006007500000000, 0.0026923600000000, 0.0053983500000000 ] - [ -0.0021067600000000, 0.0027267100000000, 0.0016960000000000 ] - [ -0.0037137900000000, 0.0041644200000000, -0.0007169800000000 ] - [ -0.0026881200000000, 0.0031615900000000, -0.0023607000000000 ] - [ -0.0022752400000000, 0.0027903300000000, 0.0013725700000000 ] - [ -0.0059224900000000, -0.0042587900000000, 0.0006349900000000 ] - [ -0.0040820000000000, 0.0015914000000000, -0.0007434100000000 ] - [ -0.0009583400000000, 0.0022429400000000, -0.0012823800000000 ] - [ -0.0013569700000000, 0.0007986900000000, -0.0045186700000000 ] - [ -0.0030381400000000, 0.0021899200000000, -0.0012350500000000 ] - [ -0.0021277100000000, 0.0023584900000000, -0.0015890700000000 ] - [ 0.0035372400000000, -0.0048859800000000, -0.0055129900000000 ] - [ 0.0016039900000000, 0.0013383600000000, -0.0020180800000000 ] - [ 0.0032198200000000, 0.0020961700000000, -0.0012376100000000 ] - [ 0.0046470700000000, 0.0001068500000000, 0.0012375400000000 ] - [ 0.0018051300000000, 0.0017980200000000, -0.0012640800000000 ] - [ 0.0034523200000000, 0.0019781200000000, -0.0010317300000000 ] - [ 0.0375371500000000, 0.0284057200000000, 0.0054361000000000 ] - [ 0.0052671100000000, 0.0006217300000000, -0.0026196600000000 ] - [ 0.0028444100000000, -0.0021410700000000, -0.0016939600000000 ] - [ 0.0005170000000000, -0.0008423300000000, -0.0022662900000000 ] - [ 0.0031588600000000, -0.0014831400000000, -0.0009812800000000 ] - [ 0.0030237000000000, -0.0020354200000000, -0.0012505800000000 ] - [ -0.0042906100000000, 0.0181514700000000, -0.0143899500000000 ] - [ -0.0023929300000000, -0.0018951500000000, -0.0013198200000000 ] - [ -0.0029082400000000, -0.0024158000000000, -0.0011901100000000 ] - [ -0.0038668200000000, 0.0005796000000000, -0.0032255300000000 ] - [ -0.0027456300000000, -0.0016826200000000, -0.0016403000000000 ] - [ -0.0024008300000000, -0.0021964300000000, -0.0014716900000000 ] - [ 0.0003811400000000, -0.0012517500000000, -0.0005747500000000 ] - [ 0.0011208800000000, -0.0034318500000000, 0.0017042700000000 ] - [ 0.0002477500000000, -0.0004884300000000, -0.0000528200000000 ] - [ -0.0010290200000000, -0.0022020000000000, -0.0011497300000000 ] - [ -0.0020914000000000, -0.0054629900000000, -0.0022865400000000 ] - [ 0.0002430100000000, -0.0006396500000000, -0.0003122100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0234345600000000, 0.1113175300000000, 0.0090988100000000 ] - [ -0.0002131600000000, 0.0018923200000000, 0.0010604300000000 ] - [ -0.0018418300000000, 0.0018938800000000, 0.0002045300000000 ] - [ -0.0031345900000000, 0.0044035100000000, 0.0005896200000000 ] - [ -0.0007993300000000, 0.0005731000000000, 0.0003551400000000 ] - [ -0.0010466800000000, 0.0005728900000000, 0.0002793700000000 ] - [ -0.0032448100000000, 0.0194460100000000, -0.0045410400000000 ] - [ 0.0033654000000000, 0.0044130800000000, 0.0009727700000000 ] - [ 0.0014359900000000, 0.0007326800000000, 0.0004599400000000 ] - [ 0.0069393900000000, 0.0194188900000000, -0.0026286800000000 ] - [ 0.0013622900000000, 0.0044093100000000, -0.0016284800000000 ] - [ 0.0015817600000000, 0.0007314500000000, -0.0000344300000000 ] - [ 0.0010423600000000, -0.0051211800000000, -0.0011360500000000 ] - [ -0.0003591000000000, -0.0051263200000000, 0.0006967900000000 ] - [ -0.0004174500000000, -0.0010578600000000, -0.0001645100000000 ] - [ -0.0000241200000000, -0.0033241000000000, -0.0003081000000000 ] - [ -0.0012242600000000, -0.0033328000000000, -0.0007734900000000 ] - [ -0.0004174600000000, -0.0012001800000000, -0.0001811700000000 ] - [ -0.0101955700000000, -0.0076832000000000, -0.0026149600000000 ] - [ 0.0120422800000000, -0.0077418000000000, -0.0093658900000000 ] - [ -0.0004049300000000, -0.0002114900000000, -0.0005249600000000 ] - [ -0.0022272500000000, -0.0006868000000000, 0.0004556300000000 ] - [ -0.0007109500000000, -0.0006885700000000, 0.0019873900000000 ] - [ -0.0006424900000000, 0.0000614000000000, -0.0001212600000000 ] - [ -0.0058549800000000, -0.0110263800000000, -0.0129300000000000 ] - [ -0.0012520000000000, 0.0008006400000000, -0.0000648600000000 ] - [ 0.0007816900000000, 0.0009144000000000, -0.0002043100000000 ] - [ -0.0068091800000000, -0.0110041000000000, 0.0092679100000000 ] - [ -0.0010407600000000, 0.0009148500000000, 0.0004960600000000 ] - [ 0.0009707800000000, 0.0008006500000000, 0.0009318000000000 ] - [ 0.0143503000000000, -0.0257460100000000, 0.0019680200000000 ] - [ -0.0031246900000000, -0.0007330700000000, -0.0004228700000000 ] - [ 0.0016716900000000, 0.0006454900000000, -0.0002088600000000 ] - [ 0.0023506400000000, 0.0008959300000000, 0.0009096500000000 ] - [ -0.0003753400000000, 0.0006149800000000, 0.0004266000000000 ] - [ 0.0014433400000000, 0.0003105400000000, 0.0003358400000000 ] - [ 0.0022133200000000, -0.0019683000000000, 0.0007272500000000 ] - [ -0.0028563200000000, -0.0090334700000000, -0.0012320000000000 ] - [ 0.0013640600000000, -0.0020479600000000, -0.0003703800000000 ] - [ 0.0014325800000000, -0.0010043500000000, -0.0003739300000000 ] - [ -0.0010978400000000, -0.0040833700000000, -0.0003461800000000 ] - [ 0.0011513000000000, -0.0009844900000000, -0.0001665400000000 ] - [ 0.0012678800000000, -0.0014380100000000, 0.0002277500000000 ] - [ 0.0031737200000000, -0.0177228700000000, 0.0190009000000000 ] - [ 0.0024360900000000, -0.0004279800000000, 0.0005353200000000 ] - [ 0.0009865800000000, -0.0004502200000000, -0.0004710400000000 ] - [ -0.0002350500000000, -0.0012262200000000, -0.0041538100000000 ] - [ 0.0023387800000000, 0.0000329500000000, -0.0008478200000000 ] - [ -0.0043631800000000, 0.0028156000000000, 0.0020494900000000 ] - [ -0.0026930900000000, 0.0004677100000000, 0.0024253500000000 ] - [ -0.0033279600000000, -0.0018630500000000, 0.0013294000000000 ] - [ -0.0033377300000000, -0.0012813200000000, 0.0012345700000000 ] - [ -0.0022708100000000, -0.0014693500000000, 0.0016355400000000 ] - [ -0.0030621800000000, -0.0019832800000000, 0.0013298900000000 ] - [ 0.0020047100000000, -0.0018153900000000, 0.0018098500000000 ] - [ 0.0046305800000000, 0.0016506400000000, 0.0011638400000000 ] - [ 0.0025224100000000, -0.0021652300000000, 0.0014532500000000 ] - [ 0.0024655100000000, -0.0016621800000000, 0.0012507300000000 ] - [ 0.0043025400000000, 0.0018827300000000, 0.0019298400000000 ] - [ 0.0026335900000000, -0.0019955700000000, 0.0015387300000000 ] - [ -0.0006473200000000, 0.0026042100000000, -0.0009079800000000 ] - [ -0.0017565000000000, 0.0088881000000000, -0.0019216100000000 ] - [ -0.0004151900000000, 0.0007649400000000, -0.0002098000000000 ] - [ -0.0002528600000000, 0.0011272300000000, -0.0002583400000000 ] - [ 0.0000703300000000, 0.0018639300000000, 0.0000237900000000 ] - [ -0.0004543400000000, 0.0007068900000000, -0.0000917700000000 ] - [ 0.0117684500000000, -0.0225831200000000, -0.0100985700000000 ] - [ 0.0007532800000000, -0.0017001900000000, 0.0007538600000000 ] - [ 0.0000325000000000, -0.0010769100000000, -0.0001090600000000 ] - [ -0.0009972400000000, -0.0037054500000000, -0.0019942600000000 ] - [ 0.0001025500000000, -0.0009286400000000, 0.0003209700000000 ] - [ -0.0003715200000000, -0.0005955000000000, 0.0000152600000000 ] - [ -0.0031256900000000, -0.0011305900000000, -0.0092331300000000 ] - [ 0.0002108700000000, -0.0019489600000000, -0.0000259000000000 ] - [ -0.0004134400000000, -0.0009493900000000, 0.0004611300000000 ] - [ -0.0004057400000000, -0.0041478200000000, 0.0033941800000000 ] - [ -0.0003336000000000, -0.0013067000000000, -0.0001891300000000 ] - [ -0.0005184900000000, -0.0008418000000000, 0.0002655300000000 ] - [ 0.0044589000000000, 0.0021455600000000, 0.0004822800000000 ] - [ -0.0039017300000000, -0.0104258700000000, 0.0012013100000000 ] - [ 0.0011781400000000, 0.0020663200000000, 0.0009978400000000 ] - [ 0.0029486900000000, 0.0022471200000000, 0.0012782800000000 ] - [ 0.0030955100000000, 0.0013156100000000, 0.0013620000000000 ] - [ 0.0021977300000000, 0.0022525300000000, 0.0016665200000000 ] - [ -0.0014266000000000, 0.0007146200000000, 0.0003046500000000 ] - [ -0.0059832900000000, 0.0020911400000000, -0.0026887100000000 ] - [ -0.0032644500000000, 0.0020890600000000, 0.0010420600000000 ] - [ -0.0016585800000000, 0.0006318300000000, 0.0034457900000000 ] - [ -0.0026801900000000, 0.0016165800000000, 0.0051431900000000 ] - [ -0.0030939700000000, 0.0020255300000000, 0.0013645300000000 ] - [ 0.0005770900000000, 0.0090493400000000, -0.0033545700000000 ] - [ -0.0012748900000000, 0.0032296700000000, -0.0019979600000000 ] - [ -0.0044055200000000, 0.0025557400000000, -0.0014616100000000 ] - [ -0.0040030700000000, 0.0040286400000000, 0.0017792000000000 ] - [ -0.0023262500000000, 0.0026275200000000, -0.0015046400000000 ] - [ -0.0032358700000000, 0.0024377500000000, -0.0011550400000000 ] - [ 0.0018043800000000, 0.0097698700000000, 0.0027771800000000 ] - [ 0.0037549100000000, 0.0034675000000000, -0.0007282900000000 ] - [ 0.0021405300000000, 0.0027202900000000, -0.0015052000000000 ] - [ 0.0007245200000000, 0.0047198200000000, -0.0039675200000000 ] - [ 0.0035535800000000, 0.0030065100000000, -0.0014784100000000 ] - [ 0.0019097600000000, 0.0028375900000000, -0.0017095300000000 ] - [ -0.0329119000000000, -0.0332976800000000, -0.0084702500000000 ] - [ 0.0001197800000000, -0.0054551300000000, -0.0001337100000000 ] - [ 0.0025136500000000, -0.0026790800000000, -0.0010534800000000 ] - [ 0.0048409700000000, -0.0039841500000000, -0.0004467700000000 ] - [ 0.0022086500000000, -0.0033251300000000, -0.0017601900000000 ] - [ 0.0023370700000000, -0.0027807200000000, -0.0014922600000000 ] - [ -0.0011625300000000, -0.0230901400000000, 0.0120884200000000 ] - [ -0.0029635900000000, -0.0029268200000000, -0.0014257700000000 ] - [ -0.0024602800000000, -0.0023858600000000, -0.0015545400000000 ] - [ -0.0014924400000000, -0.0054181800000000, 0.0004654100000000 ] - [ -0.0026080900000000, -0.0031407200000000, -0.0011039800000000 ] - [ -0.0029680300000000, -0.0026009100000000, -0.0012745300000000 ] - [ -0.0003411000000000, 0.0012488800000000, 0.0001989900000000 ] - [ -0.0011766100000000, 0.0034495100000000, -0.0020995300000000 ] - [ -0.0002491400000000, 0.0004906700000000, -0.0003544700000000 ] - [ 0.0010743300000000, 0.0022067700000000, 0.0007732800000000 ] - [ 0.0020589500000000, 0.0054828800000000, 0.0019261700000000 ] - [ -0.0002460600000000, 0.0006386600000000, -0.0000936900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0083178600000000, -0.0093158600000000, -0.1413890600000000 ] - [ -0.0018961500000000, -0.0001980100000000, -0.0018874000000000 ] - [ 0.0009856300000000, -0.0010536000000000, -0.0018833500000000 ] - [ 0.0000370400000000, -0.0005808500000000, 0.0104987900000000 ] - [ -0.0002657000000000, -0.0002701300000000, 0.0019004800000000 ] - [ -0.0014283600000000, -0.0003429100000000, 0.0019005700000000 ] - [ -0.0229776800000000, 0.0026665200000000, 0.0230146800000000 ] - [ 0.0094031300000000, 0.0016623700000000, 0.0026490700000000 ] - [ 0.0009637300000000, 0.0000465800000000, 0.0002549200000000 ] - [ 0.0180164200000000, 0.0044900400000000, 0.0228084900000000 ] - [ -0.0039832500000000, -0.0009764100000000, 0.0026735300000000 ] - [ 0.0010826800000000, -0.0004498100000000, 0.0002580600000000 ] - [ -0.0020941500000000, 0.0007070600000000, -0.0008323300000000 ] - [ -0.0003084200000000, -0.0011236700000000, -0.0008375500000000 ] - [ -0.0010690500000000, -0.0001530800000000, -0.0003813000000000 ] - [ -0.0004107800000000, -0.0007505800000000, 0.0005536600000000 ] - [ -0.0015039000000000, -0.0002903700000000, 0.0005563800000000 ] - [ -0.0010105800000000, -0.0001684300000000, -0.0000061800000000 ] - [ 0.0041256500000000, 0.0093309200000000, -0.0018851800000000 ] - [ -0.0015262000000000, 0.0026115000000000, -0.0018592900000000 ] - [ -0.0006064600000000, 0.0005142300000000, -0.0005969100000000 ] - [ -0.0024647500000000, -0.0019979900000000, 0.0023769200000000 ] - [ -0.0014196900000000, -0.0004674500000000, 0.0023724600000000 ] - [ -0.0010938000000000, 0.0001093900000000, 0.0002167800000000 ] - [ -0.0000826600000000, 0.0093257200000000, 0.0055629600000000 ] - [ -0.0007542200000000, 0.0009190100000000, -0.0000886400000000 ] - [ -0.0020207400000000, 0.0004842300000000, 0.0002491100000000 ] - [ -0.0056812100000000, -0.0129175100000000, 0.0055438900000000 ] - [ -0.0013307100000000, -0.0002159000000000, 0.0002530900000000 ] - [ -0.0005750700000000, -0.0000794000000000, -0.0000846300000000 ] - [ 0.0005956000000000, 0.0019329800000000, -0.0120795100000000 ] - [ 0.0003796000000000, -0.0004507400000000, -0.0014250400000000 ] - [ 0.0010954000000000, -0.0002224300000000, -0.0001124900000000 ] - [ 0.0006769800000000, 0.0009150400000000, 0.0046694900000000 ] - [ 0.0008134300000000, 0.0004181800000000, 0.0018171600000000 ] - [ 0.0008936700000000, 0.0003250600000000, 0.0006317200000000 ] - [ 0.0010477000000000, 0.0007415000000000, -0.0010388800000000 ] - [ 0.0001218000000000, -0.0012073900000000, -0.0016084800000000 ] - [ 0.0009005300000000, -0.0003589500000000, -0.0005186400000000 ] - [ 0.0011007600000000, -0.0003610200000000, 0.0005628600000000 ] - [ 0.0012900800000000, -0.0003338600000000, 0.0011146800000000 ] - [ 0.0012015700000000, -0.0001547400000000, 0.0000744300000000 ] - [ -0.0003672300000000, -0.0002421100000000, -0.0027655900000000 ] - [ 0.0104485100000000, -0.0189284500000000, -0.0033011000000000 ] - [ 0.0017336300000000, -0.0005441300000000, -0.0005924900000000 ] - [ 0.0023477300000000, 0.0004584000000000, 0.0015417600000000 ] - [ -0.0006776000000000, 0.0040999100000000, 0.0024655300000000 ] - [ 0.0007593400000000, 0.0008354600000000, 0.0001732400000000 ] - [ -0.0023466900000000, -0.0034529600000000, 0.0012595700000000 ] - [ -0.0022481400000000, -0.0017328200000000, 0.0021352700000000 ] - [ -0.0025986900000000, -0.0023595000000000, 0.0015840700000000 ] - [ -0.0029763400000000, -0.0023620600000000, 0.0006593400000000 ] - [ -0.0030667800000000, -0.0023850300000000, 0.0007159800000000 ] - [ -0.0027654800000000, -0.0024381000000000, 0.0011741200000000 ] - [ 0.0031598000000000, -0.0025849400000000, 0.0011044800000000 ] - [ 0.0023590900000000, -0.0037983100000000, 0.0012692500000000 ] - [ 0.0026486900000000, -0.0025594900000000, 0.0012429500000000 ] - [ 0.0024387800000000, -0.0025202500000000, 0.0015470200000000 ] - [ 0.0030440600000000, -0.0002205400000000, 0.0021108900000000 ] - [ 0.0027346900000000, -0.0022440800000000, 0.0014699500000000 ] - [ -0.0005193400000000, -0.0009844400000000, 0.0015561900000000 ] - [ -0.0026625300000000, 0.0014618500000000, 0.0034011000000000 ] - [ -0.0001796400000000, 0.0001305200000000, 0.0001841600000000 ] - [ 0.0001990400000000, 0.0001173900000000, -0.0013283400000000 ] - [ 0.0007450000000000, -0.0003984000000000, -0.0016354300000000 ] - [ 0.0000922500000000, -0.0001146200000000, -0.0005204800000000 ] - [ -0.0203465600000000, 0.0183113200000000, 0.0305868000000000 ] - [ -0.0003210400000000, -0.0006046700000000, 0.0016146300000000 ] - [ -0.0004817300000000, 0.0006989300000000, 0.0010486900000000 ] - [ 0.0009229700000000, 0.0006243600000000, -0.0046877800000000 ] - [ 0.0005092200000000, 0.0005239700000000, -0.0008780500000000 ] - [ 0.0001410000000000, -0.0001121000000000, -0.0002767100000000 ] - [ -0.0008706800000000, 0.0085918600000000, 0.0005699800000000 ] - [ 0.0008514100000000, 0.0007840300000000, 0.0008104700000000 ] - [ -0.0002007400000000, 0.0002013200000000, 0.0002486400000000 ] - [ -0.0013255200000000, -0.0034563200000000, -0.0045538400000000 ] - [ -0.0014963800000000, -0.0017502900000000, -0.0012465400000000 ] - [ 0.0002102600000000, 0.0000185500000000, -0.0001077700000000 ] - [ 0.0004471200000000, 0.0013166600000000, 0.0034419200000000 ] - [ 0.0021787400000000, -0.0021313400000000, 0.0112020900000000 ] - [ 0.0024699900000000, 0.0023909100000000, 0.0019412400000000 ] - [ 0.0034160900000000, 0.0025881600000000, 0.0000810600000000 ] - [ 0.0035585700000000, 0.0021936900000000, -0.0008988200000000 ] - [ 0.0026735800000000, 0.0023829600000000, 0.0009927200000000 ] - [ 0.0008581500000000, 0.0058103100000000, 0.0005835700000000 ] - [ -0.0050968400000000, 0.0044528300000000, -0.0001462100000000 ] - [ -0.0028245800000000, 0.0024464300000000, 0.0010620400000000 ] - [ -0.0044854900000000, -0.0006652100000000, 0.0006575600000000 ] - [ -0.0018684600000000, 0.0009011100000000, 0.0015130700000000 ] - [ -0.0027461300000000, 0.0022746600000000, 0.0015190400000000 ] - [ -0.0034717600000000, 0.0048672700000000, 0.0022908200000000 ] - [ -0.0024380300000000, 0.0026529600000000, -0.0012377200000000 ] - [ -0.0022950100000000, 0.0022928900000000, -0.0011950000000000 ] - [ -0.0015523900000000, 0.0014341000000000, -0.0040516700000000 ] - [ -0.0025974200000000, 0.0021375000000000, -0.0016816900000000 ] - [ -0.0025830800000000, 0.0023962600000000, -0.0016236200000000 ] - [ 0.0055686700000000, -0.0001161900000000, -0.0002667200000000 ] - [ 0.0026103200000000, 0.0025801800000000, -0.0006128800000000 ] - [ 0.0031191600000000, 0.0024107800000000, -0.0009774600000000 ] - [ 0.0003232300000000, 0.0042746700000000, -0.0041728700000000 ] - [ 0.0031839600000000, 0.0024737000000000, -0.0019204400000000 ] - [ 0.0024321600000000, 0.0024128300000000, -0.0016897400000000 ] - [ 0.0244821500000000, 0.0058675600000000, 0.0175652700000000 ] - [ 0.0044350800000000, -0.0026395400000000, -0.0007864200000000 ] - [ 0.0021944000000000, -0.0027501100000000, -0.0015259300000000 ] - [ 0.0015428200000000, -0.0012018000000000, -0.0086909000000000 ] - [ 0.0016658500000000, -0.0022563500000000, -0.0030934800000000 ] - [ 0.0026728900000000, -0.0023441100000000, -0.0014847800000000 ] - [ -0.0122941300000000, -0.0199211100000000, 0.0492113900000000 ] - [ -0.0048838700000000, -0.0016555100000000, 0.0002022300000000 ] - [ -0.0017680300000000, -0.0022410800000000, -0.0000139400000000 ] - [ -0.0011240200000000, -0.0035185900000000, -0.0108739700000000 ] - [ -0.0012145800000000, -0.0028849600000000, -0.0025780700000000 ] - [ -0.0033753700000000, -0.0022428000000000, -0.0021745100000000 ] - [ 0.0007374300000000, 0.0008768500000000, -0.0003599300000000 ] - [ -0.0009349800000000, 0.0009034500000000, -0.0018142600000000 ] - [ -0.0001003800000000, 0.0000412500000000, -0.0003641300000000 ] - [ -0.0017684600000000, -0.0016857400000000, -0.0009606900000000 ] - [ 0.0004132700000000, 0.0001283100000000, 0.0004739100000000 ] - [ -0.0000007700000000, -0.0000773800000000, -0.0001213900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0080609900000000, 0.0097085100000000, 0.1384141400000000 ] - [ -0.0001948500000000, -0.0001966300000000, 0.0022758800000000 ] - [ -0.0030388400000000, 0.0006602700000000, 0.0022809900000000 ] - [ -0.0020871000000000, 0.0002011400000000, -0.0101190300000000 ] - [ -0.0018000300000000, -0.0001190100000000, -0.0014902400000000 ] - [ -0.0006426400000000, -0.0000415800000000, -0.0014903800000000 ] - [ 0.0247504800000000, -0.0030908900000000, -0.0223337800000000 ] - [ -0.0072884300000000, -0.0020346200000000, -0.0022528900000000 ] - [ 0.0010964100000000, -0.0004329800000000, 0.0001518000000000 ] - [ -0.0162539700000000, -0.0049222400000000, -0.0225396000000000 ] - [ 0.0060764200000000, 0.0005824500000000, -0.0022286300000000 ] - [ 0.0009775400000000, 0.0000609700000000, 0.0001538700000000 ] - [ 0.0000274500000000, -0.0010818400000000, 0.0004242500000000 ] - [ -0.0017547800000000, 0.0007492000000000, 0.0004184000000000 ] - [ -0.0010004500000000, -0.0002312000000000, -0.0000286000000000 ] - [ -0.0016578600000000, 0.0003728300000000, -0.0009568700000000 ] - [ -0.0005584500000000, -0.0000885800000000, -0.0009545100000000 ] - [ -0.0010597300000000, -0.0002154300000000, -0.0003990600000000 ] - [ -0.0061468200000000, -0.0088915900000000, 0.0014887300000000 ] - [ -0.0005990000000000, -0.0021859500000000, 0.0015146500000000 ] - [ -0.0014636100000000, -0.0001255600000000, 0.0001918200000000 ] - [ 0.0003938900000000, 0.0023695600000000, -0.0027766500000000 ] - [ -0.0006389000000000, 0.0008532600000000, -0.0027809400000000 ] - [ -0.0009751000000000, 0.0002761300000000, -0.0006243900000000 ] - [ -0.0019577400000000, -0.0088685400000000, -0.0051442300000000 ] - [ -0.0013134800000000, -0.0005354900000000, 0.0004885500000000 ] - [ -0.0000536300000000, -0.0001005100000000, 0.0001584800000000 ] - [ 0.0036343600000000, 0.0133721500000000, -0.0051628300000000 ] - [ -0.0007349200000000, 0.0006006800000000, 0.0001626600000000 ] - [ -0.0014939100000000, 0.0004625800000000, 0.0004921400000000 ] - [ 0.0014580000000000, -0.0015196200000000, 0.0124794700000000 ] - [ 0.0016712500000000, 0.0008122400000000, 0.0018301500000000 ] - [ 0.0009639700000000, 0.0006077200000000, 0.0005199800000000 ] - [ 0.0013771600000000, -0.0005047800000000, -0.0042494900000000 ] - [ 0.0012579400000000, -0.0000317400000000, -0.0014074800000000 ] - [ 0.0011680800000000, 0.0000621000000000, -0.0002229000000000 ] - [ 0.0010132100000000, -0.0011196500000000, 0.0006278500000000 ] - [ 0.0019553500000000, 0.0008491500000000, 0.0012075200000000 ] - [ 0.0011597600000000, -0.0000276500000000, 0.0001118300000000 ] - [ 0.0009611400000000, -0.0000247600000000, -0.0009696600000000 ] - [ 0.0007821100000000, -0.0000467000000000, -0.0015217900000000 ] - [ 0.0008638000000000, -0.0002315200000000, -0.0004828600000000 ] - [ 0.0024203800000000, 0.0006246000000000, 0.0023412300000000 ] - [ -0.0083351900000000, 0.0191904300000000, 0.0028109000000000 ] - [ 0.0003290100000000, 0.0009307500000000, 0.0001761600000000 ] - [ -0.0002790700000000, -0.0000735800000000, -0.0019434700000000 ] - [ 0.0027681100000000, -0.0037586800000000, -0.0028570100000000 ] - [ 0.0013031900000000, -0.0004490700000000, -0.0005741500000000 ] - [ -0.0030165000000000, -0.0013826100000000, 0.0014869200000000 ] - [ -0.0031246400000000, -0.0030629600000000, 0.0006161400000000 ] - [ -0.0027640500000000, -0.0024642900000000, 0.0011600800000000 ] - [ -0.0023908000000000, -0.0024597000000000, 0.0020853500000000 ] - [ -0.0023089800000000, -0.0024124300000000, 0.0020313000000000 ] - [ -0.0026005500000000, -0.0023862800000000, 0.0015669000000000 ] - [ 0.0022116200000000, -0.0022143200000000, 0.0016468200000000 ] - [ 0.0030003000000000, -0.0010307000000000, 0.0014799700000000 ] - [ 0.0027207600000000, -0.0022623300000000, 0.0014990000000000 ] - [ 0.0029339500000000, -0.0022794300000000, 0.0012029700000000 ] - [ 0.0023192000000000, -0.0046112600000000, 0.0006290700000000 ] - [ 0.0026348000000000, -0.0025775100000000, 0.0012688200000000 ] - [ 0.0005572700000000, 0.0009769400000000, -0.0019311300000000 ] - [ 0.0026161700000000, -0.0014957500000000, -0.0037482500000000 ] - [ 0.0001816800000000, -0.0001323700000000, -0.0005949100000000 ] - [ -0.0001542500000000, -0.0001198400000000, 0.0009401400000000 ] - [ -0.0007932900000000, 0.0004029400000000, 0.0012504600000000 ] - [ -0.0000902300000000, 0.0001130800000000, 0.0001055500000000 ] - [ 0.0198073300000000, -0.0175855000000000, -0.0298501800000000 ] - [ 0.0003664500000000, 0.0006049200000000, -0.0012167600000000 ] - [ 0.0004399300000000, -0.0006939600000000, -0.0006598900000000 ] - [ -0.0009107200000000, -0.0006347700000000, 0.0050953000000000 ] - [ -0.0004686500000000, -0.0005227100000000, 0.0012579800000000 ] - [ -0.0001793100000000, 0.0001112500000000, 0.0006588100000000 ] - [ 0.0006644400000000, -0.0083497500000000, -0.0004346600000000 ] - [ -0.0008095500000000, -0.0007806000000000, -0.0004363700000000 ] - [ 0.0001611100000000, -0.0001987000000000, 0.0001330100000000 ] - [ 0.0013246500000000, 0.0034260900000000, 0.0049446000000000 ] - [ 0.0015346500000000, 0.0017502800000000, 0.0016294300000000 ] - [ -0.0002493000000000, -0.0000172300000000, 0.0004911900000000 ] - [ 0.0049069400000000, 0.0034774200000000, -0.0006753200000000 ] - [ 0.0032269600000000, 0.0068513800000000, -0.0084904600000000 ] - [ 0.0029071300000000, 0.0024293700000000, 0.0008066700000000 ] - [ 0.0019586300000000, 0.0022109500000000, 0.0026637300000000 ] - [ 0.0017992800000000, 0.0026356500000000, 0.0036495000000000 ] - [ 0.0026954500000000, 0.0024396600000000, 0.0017462300000000 ] - [ -0.0062116700000000, -0.0009716900000000, 0.0021570800000000 ] - [ -0.0002734700000000, 0.0003608700000000, 0.0029021200000000 ] - [ -0.0025396600000000, 0.0023778800000000, 0.0016812200000000 ] - [ -0.0008868400000000, 0.0054813600000000, 0.0020579200000000 ] - [ -0.0035179600000000, 0.0039077400000000, 0.0012159100000000 ] - [ -0.0026203500000000, 0.0025495000000000, 0.0012208200000000 ] - [ -0.0019048400000000, -0.0000638400000000, -0.0050351800000000 ] - [ -0.0029208600000000, 0.0021645700000000, -0.0015138600000000 ] - [ -0.0030692800000000, 0.0025041600000000, -0.0015564100000000 ] - [ -0.0038181400000000, 0.0033764700000000, 0.0013041500000000 ] - [ -0.0027747800000000, 0.0026764600000000, -0.0010606000000000 ] - [ -0.0027838100000000, 0.0024016100000000, -0.0011280700000000 ] - [ -0.0002012600000000, 0.0049424300000000, -0.0024713700000000 ] - [ 0.0027603900000000, 0.0022169700000000, -0.0021320300000000 ] - [ 0.0022552500000000, 0.0024021800000000, -0.0017666200000000 ] - [ 0.0050465100000000, 0.0005436200000000, 0.0014215600000000 ] - [ 0.0021825200000000, 0.0023232500000000, -0.0008331400000000 ] - [ 0.0029394100000000, 0.0024001500000000, -0.0010567000000000 ] - [ -0.0195577600000000, -0.0108836100000000, -0.0202463200000000 ] - [ 0.0009871100000000, -0.0021555700000000, -0.0019943700000000 ] - [ 0.0031752000000000, -0.0020648700000000, -0.0012235600000000 ] - [ 0.0038144500000000, -0.0036073400000000, 0.0059515900000000 ] - [ 0.0037036800000000, -0.0025437700000000, 0.0003531300000000 ] - [ 0.0026994700000000, -0.0024685400000000, -0.0012600000000000 ] - [ 0.0061945500000000, 0.0136781900000000, -0.0487403800000000 ] - [ -0.0004955000000000, -0.0031559900000000, -0.0029388500000000 ] - [ -0.0035931700000000, -0.0025550100000000, -0.0027294500000000 ] - [ -0.0042159400000000, -0.0012893500000000, 0.0082061100000000 ] - [ -0.0041500300000000, -0.0019291700000000, -0.0001757300000000 ] - [ -0.0019898000000000, -0.0025532500000000, -0.0005780300000000 ] - [ -0.0006899500000000, -0.0008734900000000, -0.0000229500000000 ] - [ 0.0008896200000000, -0.0009031000000000, 0.0014307700000000 ] - [ 0.0001020200000000, -0.0000415000000000, -0.0000479300000000 ] - [ 0.0018006000000000, 0.0016760000000000, 0.0005670000000000 ] - [ -0.0004665200000000, -0.0001515100000000, -0.0008810600000000 ] - [ 0.0000034500000000, 0.0000768900000000, -0.0002947700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012251400000000, 0.0014772900000000, 0.0005330800000000 ] - [ -0.0020085200000000, 0.0004531800000000, 0.0002857800000000 ] - [ -0.0000767300000000, -0.0001788900000000, 0.0006397400000000 ] - [ -0.0012650300000000, 0.0004636800000000, -0.0000865800000000 ] - [ -0.0017130900000000, 0.0001923900000000, 0.0001221900000000 ] - [ -0.0003693500000000, -0.0006008100000000, -0.0001726300000000 ] - [ 0.0021755800000000, 0.0014219400000000, -0.0001511800000000 ] - [ 0.0003674000000000, -0.0002345000000000, 0.0001538900000000 ] - [ 0.0007850500000000, -0.0004090900000000, 0.0004506400000000 ] - [ 0.0025983200000000, 0.0017462300000000, 0.0005185500000000 ] - [ 0.0003375000000000, -0.0003458600000000, 0.0002399300000000 ] - [ 0.0005751900000000, -0.0008653600000000, -0.0002688600000000 ] - [ 0.0200845900000000, -0.0017434500000000, 0.0090501600000000 ] - [ -0.0021189700000000, -0.0004151100000000, -0.0011233500000000 ] - [ -0.0022291400000000, 0.0000955200000000, 0.0019801700000000 ] - [ 0.0031617900000000, -0.0013782200000000, -0.0017484400000000 ] - [ -0.0025948300000000, 0.0000923500000000, 0.0004938400000000 ] - [ -0.0030284100000000, -0.0002555000000000, -0.0016572000000000 ] - [ 0.0013257000000000, 0.0034390900000000, 0.0005676500000000 ] - [ -0.0022686200000000, -0.0015389600000000, -0.0005954600000000 ] - [ -0.0023333100000000, 0.0015768900000000, -0.0004457000000000 ] - [ -0.0010822200000000, -0.0011235800000000, -0.0013289500000000 ] - [ -0.0017554900000000, -0.0003662500000000, -0.0003026100000000 ] - [ -0.0009159300000000, 0.0005441600000000, -0.0002905700000000 ] - [ -0.0040820900000000, 0.0012255900000000, -0.0015849000000000 ] - [ -0.0022887400000000, -0.0002158900000000, 0.0001397800000000 ] - [ 0.0002932200000000, 0.0001873200000000, 0.0010280600000000 ] - [ 0.0000119800000000, 0.0014630800000000, 0.0037387700000000 ] - [ -0.0021460800000000, -0.0003833700000000, 0.0000628600000000 ] - [ -0.0008652600000000, -0.0030917900000000, -0.0022033700000000 ] - [ 0.0018091400000000, 0.0068695300000000, 0.0007404200000000 ] - [ -0.0010246800000000, 0.0016936900000000, 0.0004203200000000 ] - [ -0.0006328700000000, -0.0015772400000000, 0.0024256000000000 ] - [ 0.0024263700000000, -0.0002154100000000, -0.0006724400000000 ] - [ 0.0000580600000000, 0.0006754700000000, 0.0002164900000000 ] - [ 0.0010386000000000, -0.0000701400000000, -0.0005209000000000 ] - [ 0.0894969100000000, -0.0344485100000000, 0.0209722300000000 ] - [ -0.0053804000000000, -0.0027696300000000, 0.0015229100000000 ] - [ -0.0013197600000000, -0.0003568900000000, -0.0006941700000000 ] - [ 0.0025643500000000, 0.0019663900000000, -0.0013213000000000 ] - [ 0.0002680100000000, -0.0006640600000000, -0.0012167400000000 ] - [ -0.0001344800000000, -0.0005341800000000, -0.0002158000000000 ] - [ 0.0006065500000000, 0.0010705000000000, 0.0026753500000000 ] - [ 0.0012682100000000, -0.0008892200000000, -0.0002810900000000 ] - [ 0.0001796900000000, 0.0007278900000000, 0.0002238900000000 ] - [ 0.0009255000000000, 0.0021459700000000, -0.0025568800000000 ] - [ 0.0018761900000000, -0.0006908500000000, 0.0003009400000000 ] - [ -0.0000358500000000, 0.0009579600000000, -0.0004559000000000 ] - [ -0.1081671100000000, 0.0410717200000000, -0.0404171100000000 ] - [ 0.0007454900000000, -0.0039530900000000, 0.0029115000000000 ] - [ 0.0007237500000000, -0.0016555600000000, 0.0002299700000000 ] - [ -0.0031098900000000, -0.0019029700000000, 0.0028795700000000 ] - [ -0.0020519300000000, -0.0026416100000000, 0.0012858000000000 ] - [ -0.0020485800000000, -0.0023325800000000, 0.0021666300000000 ] - [ -0.0013415100000000, -0.0053644400000000, -0.0028446400000000 ] - [ 0.0035397000000000, -0.0021331900000000, 0.0017452800000000 ] - [ 0.0037568600000000, -0.0019974400000000, 0.0009855800000000 ] - [ -0.0013283000000000, -0.0000349100000000, 0.0075874400000000 ] - [ 0.0035508900000000, -0.0027797000000000, -0.0010731900000000 ] - [ 0.0037554100000000, -0.0018411300000000, 0.0013095400000000 ] - [ -0.0024999100000000, -0.0069881900000000, -0.0050345300000000 ] - [ 0.0008459000000000, 0.0013215100000000, 0.0009764100000000 ] - [ 0.0006073700000000, -0.0003858100000000, -0.0005998600000000 ] - [ -0.0006025200000000, -0.0002187700000000, 0.0009603900000000 ] - [ 0.0001473900000000, 0.0004091800000000, -0.0002435800000000 ] - [ 0.0007783900000000, -0.0006795500000000, 0.0002382600000000 ] - [ 0.0022846700000000, -0.0020684400000000, 0.0015936200000000 ] - [ 0.0008093900000000, -0.0005355000000000, 0.0003141800000000 ] - [ -0.0006159100000000, 0.0005170900000000, -0.0004052200000000 ] - [ -0.0007490900000000, -0.0005064000000000, -0.0001501700000000 ] - [ 0.0005077600000000, -0.0002198900000000, 0.0002424100000000 ] - [ 0.0001409900000000, 0.0005052500000000, 0.0008332200000000 ] - [ 0.0005382100000000, -0.0020114100000000, -0.0015639000000000 ] - [ 0.0006751600000000, 0.0000588500000000, 0.0000406100000000 ] - [ 0.0004036300000000, 0.0018000000000000, 0.0004751700000000 ] - [ -0.0003717100000000, -0.0011987500000000, 0.0009459600000000 ] - [ 0.0004967800000000, 0.0000365700000000, 0.0001925500000000 ] - [ -0.0002496500000000, 0.0000448600000000, 0.0003020700000000 ] - [ 0.0031355900000000, 0.0015326600000000, 0.0010919800000000 ] - [ 0.0025004800000000, 0.0023746000000000, 0.0012116900000000 ] - [ 0.0039443200000000, 0.0018104400000000, 0.0009422600000000 ] - [ 0.0017998700000000, 0.0027130400000000, 0.0025183200000000 ] - [ 0.0028801000000000, 0.0023893700000000, 0.0012428600000000 ] - [ 0.0029834100000000, 0.0019922700000000, 0.0015174400000000 ] - [ -0.0034028300000000, 0.0019106500000000, 0.0005865000000000 ] - [ -0.0021868000000000, 0.0027022100000000, 0.0015541500000000 ] - [ -0.0024223700000000, 0.0023757000000000, 0.0013898800000000 ] - [ -0.0033993000000000, 0.0006313200000000, 0.0019719500000000 ] - [ -0.0024260000000000, 0.0031050300000000, 0.0011079300000000 ] - [ -0.0021822400000000, 0.0023434000000000, 0.0018687800000000 ] - [ 0.0024815100000000, -0.0037001800000000, -0.0055036700000000 ] - [ -0.0012296000000000, 0.0029312900000000, -0.0016585300000000 ] - [ 0.0024007400000000, 0.0079562700000000, 0.0008969900000000 ] - [ -0.0029777000000000, 0.0024423700000000, -0.0002170800000000 ] - [ -0.0020225000000000, 0.0027597700000000, -0.0015086700000000 ] - [ -0.0029771000000000, 0.0021285900000000, -0.0012848600000000 ] - [ 0.0063848800000000, -0.0038831500000000, 0.0066913900000000 ] - [ 0.0038483500000000, 0.0019073300000000, -0.0009458000000000 ] - [ 0.0020377800000000, 0.0026722100000000, -0.0025076300000000 ] - [ 0.0009713500000000, 0.0034154300000000, -0.0018761700000000 ] - [ 0.0035328100000000, 0.0020145800000000, -0.0011769900000000 ] - [ 0.0032277800000000, 0.0030195000000000, -0.0004852900000000 ] - [ 0.0018099800000000, -0.0038131200000000, -0.0013955700000000 ] - [ 0.0032709000000000, -0.0020158100000000, -0.0012678500000000 ] - [ 0.0024818700000000, -0.0028352100000000, -0.0014800800000000 ] - [ 0.0023273300000000, -0.0027562400000000, -0.0013103600000000 ] - [ 0.0031221300000000, -0.0021843600000000, -0.0012276600000000 ] - [ 0.0026225500000000, -0.0024527000000000, -0.0014097600000000 ] - [ -0.0028423300000000, -0.0025726600000000, -0.0011964500000000 ] - [ -0.0021222900000000, -0.0028314500000000, -0.0015690800000000 ] - [ -0.0028394600000000, -0.0024985800000000, -0.0014753000000000 ] - [ -0.0029839400000000, -0.0025019000000000, -0.0011967800000000 ] - [ -0.0021133700000000, -0.0027845200000000, -0.0014351500000000 ] - [ -0.0029817800000000, -0.0026326800000000, -0.0011039600000000 ] - [ -0.0048766100000000, 0.0043590900000000, 0.0032363700000000 ] - [ 0.0001727300000000, 0.0005194000000000, 0.0001028000000000 ] - [ 0.0004711700000000, -0.0002349000000000, -0.0004926000000000 ] - [ -0.0081263200000000, -0.0046825700000000, 0.0023509700000000 ] - [ 0.0023670400000000, 0.0031010500000000, -0.0021047800000000 ] - [ 0.0008273000000000, -0.0001665900000000, 0.0000556800000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008272100000000, -0.0018972500000000, -0.0001368700000000 ] - [ -0.0000536400000000, -0.0008410500000000, 0.0001204100000000 ] - [ -0.0020041000000000, -0.0002012700000000, -0.0002370000000000 ] - [ -0.0007949100000000, -0.0008538100000000, 0.0004984100000000 ] - [ -0.0003504000000000, -0.0005794000000000, 0.0002870100000000 ] - [ -0.0017023300000000, 0.0002201600000000, 0.0005852500000000 ] - [ -0.0001182100000000, -0.0018244800000000, 0.0005743900000000 ] - [ 0.0017059800000000, -0.0001483600000000, 0.0002540700000000 ] - [ 0.0012755700000000, 0.0000226600000000, -0.0000437000000000 ] - [ -0.0005463000000000, -0.0021522200000000, -0.0001228500000000 ] - [ 0.0017320500000000, -0.0000384700000000, 0.0001677100000000 ] - [ 0.0014894800000000, 0.0004825200000000, 0.0006782100000000 ] - [ -0.0222510200000000, 0.0013885600000000, -0.0094249800000000 ] - [ 0.0000646300000000, 0.0000259800000000, 0.0007020900000000 ] - [ 0.0001673400000000, -0.0004785600000000, -0.0024080900000000 ] - [ -0.0052425500000000, 0.0009937600000000, 0.0013430900000000 ] - [ 0.0005267000000000, -0.0004772600000000, -0.0008922400000000 ] - [ 0.0009840900000000, -0.0001250900000000, 0.0012796200000000 ] - [ -0.0033901100000000, -0.0030594700000000, -0.0010003500000000 ] - [ 0.0002058600000000, 0.0019148900000000, 0.0001787200000000 ] - [ 0.0002826500000000, -0.0012219900000000, 0.0000374300000000 ] - [ -0.0009756600000000, 0.0015254200000000, 0.0009372200000000 ] - [ -0.0003072300000000, 0.0007511100000000, -0.0001017600000000 ] - [ -0.0011579100000000, -0.0001619300000000, -0.0001136900000000 ] - [ 0.0020281000000000, -0.0008267900000000, 0.0020137400000000 ] - [ 0.0002264500000000, 0.0006051100000000, 0.0002661100000000 ] - [ -0.0023796600000000, 0.0001851500000000, -0.0006210000000000 ] - [ -0.0020494800000000, -0.0010488600000000, -0.0033310600000000 ] - [ 0.0000851600000000, 0.0007747600000000, 0.0003470300000000 ] - [ -0.0012036900000000, 0.0034959900000000, 0.0026193300000000 ] - [ 0.0004056700000000, -0.0065415900000000, -0.0003071700000000 ] - [ 0.0030896500000000, -0.0013008600000000, -0.0000165800000000 ] - [ 0.0027001500000000, 0.0019711000000000, -0.0020343200000000 ] - [ -0.0003659600000000, 0.0006040500000000, 0.0010865000000000 ] - [ 0.0020120300000000, -0.0002907600000000, 0.0001947900000000 ] - [ 0.0010201800000000, 0.0004614700000000, 0.0009368600000000 ] - [ -0.0910277200000000, 0.0360257400000000, -0.0230941800000000 ] - [ 0.0074231500000000, 0.0023751900000000, -0.0019248600000000 ] - [ 0.0033947200000000, -0.0000276400000000, 0.0002858800000000 ] - [ -0.0005054500000000, -0.0023628500000000, 0.0009497200000000 ] - [ 0.0018076800000000, 0.0002818800000000, 0.0008208800000000 ] - [ 0.0022047000000000, 0.0001473600000000, -0.0001901900000000 ] - [ 0.0014462600000000, -0.0006542700000000, -0.0030942100000000 ] - [ 0.0008090600000000, 0.0012706700000000, -0.0001304100000000 ] - [ 0.0018885200000000, -0.0003460200000000, -0.0006382300000000 ] - [ 0.0011369600000000, -0.0017723300000000, 0.0021667600000000 ] - [ 0.0001944000000000, 0.0010662900000000, -0.0007003600000000 ] - [ 0.0021069300000000, -0.0005800900000000, 0.0000531300000000 ] - [ 0.1062210000000000, -0.0476715700000000, 0.0449819500000000 ] - [ -0.0060876900000000, -0.0008594000000000, -0.0001365800000000 ] - [ -0.0061078400000000, -0.0031736800000000, 0.0025242400000000 ] - [ -0.0022605600000000, -0.0029114500000000, -0.0001489000000000 ] - [ -0.0033250500000000, -0.0021547900000000, 0.0014583800000000 ] - [ -0.0033218300000000, -0.0024952600000000, 0.0005626700000000 ] - [ 0.0067309300000000, 0.0005518600000000, 0.0055763400000000 ] - [ 0.0018083300000000, -0.0026813600000000, 0.0009995500000000 ] - [ 0.0016070200000000, -0.0028267600000000, 0.0017573800000000 ] - [ 0.0067442000000000, -0.0047983700000000, -0.0048976900000000 ] - [ 0.0018194900000000, -0.0020491400000000, 0.0037954200000000 ] - [ 0.0016055000000000, -0.0029859600000000, 0.0014330700000000 ] - [ 0.0026194200000000, 0.0069622800000000, 0.0046527700000000 ] - [ -0.0008933700000000, -0.0013125900000000, -0.0013476300000000 ] - [ -0.0006107600000000, 0.0003882900000000, 0.0001930500000000 ] - [ 0.0006433300000000, 0.0002172700000000, -0.0013598000000000 ] - [ -0.0001927200000000, -0.0004082500000000, -0.0001466400000000 ] - [ -0.0007840600000000, 0.0006886800000000, -0.0006583600000000 ] - [ -0.0023499200000000, 0.0021312900000000, -0.0012396500000000 ] - [ -0.0007685900000000, 0.0005330500000000, 0.0000724700000000 ] - [ 0.0005840600000000, -0.0005252000000000, 0.0007942200000000 ] - [ 0.0007450500000000, 0.0005015700000000, 0.0005626300000000 ] - [ -0.0004684500000000, 0.0002192500000000, 0.0001394600000000 ] - [ -0.0001822800000000, -0.0005098300000000, -0.0004546700000000 ] - [ -0.0005745600000000, 0.0020382900000000, 0.0020236900000000 ] - [ -0.0006351800000000, -0.0000609300000000, 0.0003425500000000 ] - [ -0.0004477200000000, -0.0018179600000000, -0.0000923700000000 ] - [ 0.0003741600000000, 0.0011954900000000, -0.0005402600000000 ] - [ -0.0004584200000000, -0.0000386000000000, 0.0001909800000000 ] - [ 0.0002143800000000, -0.0000421400000000, 0.0000783900000000 ] - [ 0.0022355300000000, 0.0032581700000000, 0.0016712000000000 ] - [ 0.0028617600000000, 0.0024497800000000, 0.0015373200000000 ] - [ 0.0014119500000000, 0.0030176200000000, 0.0018052600000000 ] - [ 0.0035773800000000, 0.0020805800000000, 0.0002242800000000 ] - [ 0.0024872400000000, 0.0024281100000000, 0.0015006400000000 ] - [ 0.0023858800000000, 0.0028324900000000, 0.0012204500000000 ] - [ -0.0019678400000000, 0.0029045800000000, 0.0021621500000000 ] - [ -0.0031901700000000, 0.0020942200000000, 0.0011949200000000 ] - [ -0.0029415300000000, 0.0024486300000000, 0.0013526000000000 ] - [ -0.0019641900000000, 0.0041982200000000, 0.0007725300000000 ] - [ -0.0029453600000000, 0.0016975400000000, 0.0016415800000000 ] - [ -0.0031856700000000, 0.0024820400000000, 0.0008680100000000 ] - [ -0.0077744300000000, 0.0084354100000000, 0.0027032400000000 ] - [ -0.0041420500000000, 0.0018797200000000, -0.0010885000000000 ] - [ -0.0078553200000000, -0.0032236000000000, -0.0036864800000000 ] - [ -0.0023854200000000, 0.0023783800000000, -0.0025320200000000 ] - [ -0.0033492300000000, 0.0020526400000000, -0.0012361100000000 ] - [ -0.0023849600000000, 0.0026767400000000, -0.0014725000000000 ] - [ -0.0010774400000000, 0.0086835200000000, -0.0093718500000000 ] - [ 0.0015198800000000, 0.0028887900000000, -0.0017998200000000 ] - [ 0.0033397700000000, 0.0021399600000000, -0.0002298500000000 ] - [ 0.0043975100000000, 0.0014030100000000, -0.0008636700000000 ] - [ 0.0018355700000000, 0.0027816800000000, -0.0015764500000000 ] - [ 0.0021410100000000, 0.0017881300000000, -0.0022676600000000 ] - [ 0.0035635400000000, -0.0010001300000000, -0.0013435400000000 ] - [ 0.0020956200000000, -0.0027799200000000, -0.0014836100000000 ] - [ 0.0028954100000000, -0.0019729700000000, -0.0012624100000000 ] - [ 0.0030369600000000, -0.0020668700000000, -0.0014371200000000 ] - [ 0.0022461200000000, -0.0026137400000000, -0.0015241000000000 ] - [ 0.0027490500000000, -0.0023603300000000, -0.0013370000000000 ] - [ -0.0025291600000000, -0.0022361800000000, -0.0015486300000000 ] - [ -0.0032503300000000, -0.0019806000000000, -0.0011742100000000 ] - [ -0.0025264200000000, -0.0023073000000000, -0.0012732300000000 ] - [ -0.0023862200000000, -0.0023139700000000, -0.0015428300000000 ] - [ -0.0032578200000000, -0.0020272300000000, -0.0013116600000000 ] - [ -0.0023843300000000, -0.0021650300000000, -0.0016498300000000 ] - [ 0.0049596700000000, -0.0043856600000000, -0.0036475000000000 ] - [ -0.0002196500000000, -0.0005201900000000, -0.0004869900000000 ] - [ -0.0004711700000000, 0.0002381600000000, 0.0000807000000000 ] - [ 0.0082671700000000, 0.0047271100000000, -0.0027504300000000 ] - [ -0.0023897800000000, -0.0030655600000000, 0.0016994700000000 ] - [ -0.0008370500000000, 0.0001728200000000, -0.0004732700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004309600000000, -0.0054007700000000, -0.0008301700000000 ] - [ -0.0006295200000000, -0.0007353200000000, 0.0002560000000000 ] - [ -0.0013767600000000, -0.0030502500000000, 0.0008686900000000 ] - [ -0.0006185300000000, -0.0013140100000000, 0.0002526400000000 ] - [ -0.0006431600000000, -0.0006192000000000, 0.0001773100000000 ] - [ -0.0010647900000000, -0.0011156200000000, 0.0002166300000000 ] - [ -0.0012854100000000, -0.0044714700000000, 0.0023877000000000 ] - [ 0.0015971000000000, -0.0006044000000000, 0.0003701900000000 ] - [ 0.0012715500000000, -0.0009277000000000, 0.0000818400000000 ] - [ -0.0011885300000000, -0.0042334900000000, -0.0011710700000000 ] - [ 0.0015740000000000, -0.0004353300000000, 0.0000552200000000 ] - [ 0.0010333800000000, -0.0007730500000000, 0.0000191700000000 ] - [ 0.0019746500000000, 0.0204368600000000, 0.0168325900000000 ] - [ -0.0007851200000000, -0.0002069000000000, -0.0003607500000000 ] - [ -0.0002634700000000, 0.0003246500000000, -0.0009484500000000 ] - [ -0.0021729400000000, 0.0028004300000000, 0.0008986200000000 ] - [ -0.0007310300000000, 0.0000102600000000, -0.0003586600000000 ] - [ -0.0004831200000000, 0.0005347100000000, 0.0002729800000000 ] - [ -0.0041536800000000, -0.0064485700000000, 0.0022738000000000 ] - [ -0.0007157200000000, 0.0000380400000000, -0.0003078800000000 ] - [ -0.0001668400000000, -0.0006201100000000, 0.0000409700000000 ] - [ -0.0025801900000000, -0.0014033600000000, -0.0011747800000000 ] - [ -0.0008345500000000, 0.0001521900000000, -0.0002068200000000 ] - [ -0.0004045100000000, -0.0000224500000000, -0.0004762300000000 ] - [ 0.0021895200000000, 0.0019491300000000, 0.0032708600000000 ] - [ -0.0006240700000000, 0.0005720100000000, 0.0003406800000000 ] - [ -0.0023966200000000, 0.0009475000000000, 0.0017003200000000 ] - [ -0.0002490200000000, 0.0018697800000000, -0.0031717100000000 ] - [ -0.0007025200000000, 0.0005083400000000, 0.0001691700000000 ] - [ -0.0020209300000000, 0.0004785800000000, -0.0018372900000000 ] - [ 0.0151356000000000, 0.0117399700000000, 0.0046458200000000 ] - [ 0.0021042500000000, 0.0005287300000000, 0.0002221000000000 ] - [ 0.0000852000000000, 0.0004266900000000, 0.0012826100000000 ] - [ -0.0002260600000000, 0.0012665000000000, 0.0004241100000000 ] - [ 0.0016670300000000, 0.0003443800000000, 0.0002315800000000 ] - [ 0.0010311600000000, 0.0003375400000000, 0.0000155100000000 ] - [ -0.0336461700000000, 0.0306252800000000, -0.0087608100000000 ] - [ 0.0014405900000000, 0.0028347800000000, 0.0000355300000000 ] - [ 0.0018951300000000, 0.0000761900000000, 0.0001372900000000 ] - [ 0.0018755800000000, 0.0013774200000000, -0.0013899800000000 ] - [ 0.0005734500000000, 0.0007258300000000, -0.0003448800000000 ] - [ 0.0014935700000000, 0.0001798000000000, -0.0002654100000000 ] - [ 0.0037551900000000, -0.0071360700000000, -0.0027382200000000 ] - [ 0.0008062800000000, -0.0008645300000000, -0.0000235000000000 ] - [ 0.0015957300000000, -0.0001160500000000, -0.0001971200000000 ] - [ 0.0015627700000000, -0.0021032100000000, 0.0016600100000000 ] - [ 0.0008154600000000, -0.0004067000000000, -0.0001288600000000 ] - [ 0.0015248800000000, -0.0002336900000000, -0.0001976300000000 ] - [ 0.0418235200000000, -0.0963028700000000, -0.0109074200000000 ] - [ -0.0019288400000000, -0.0031796800000000, 0.0017484300000000 ] - [ -0.0042197800000000, -0.0031917600000000, 0.0017875800000000 ] - [ -0.0021844100000000, -0.0036337600000000, 0.0015561400000000 ] - [ -0.0026048400000000, -0.0027199600000000, 0.0014471500000000 ] - [ -0.0029244400000000, -0.0027332000000000, 0.0011267300000000 ] - [ 0.0003162300000000, -0.0052733500000000, 0.0009207800000000 ] - [ 0.0030448900000000, -0.0037352200000000, 0.0012825400000000 ] - [ 0.0021142800000000, -0.0028664300000000, 0.0015876200000000 ] - [ 0.0056375500000000, -0.0052597500000000, 0.0010177500000000 ] - [ 0.0024113000000000, -0.0037347500000000, 0.0010300500000000 ] - [ 0.0022715800000000, -0.0028662100000000, 0.0013517100000000 ] - [ -0.0079160400000000, 0.0231803400000000, 0.0116414300000000 ] - [ -0.0002267200000000, 0.0002495200000000, -0.0002315000000000 ] - [ -0.0003211800000000, 0.0000879300000000, -0.0001164700000000 ] - [ 0.0002288200000000, -0.0003233600000000, -0.0003215500000000 ] - [ 0.0000076000000000, -0.0000168200000000, -0.0001568500000000 ] - [ -0.0003575200000000, 0.0001025000000000, -0.0002310500000000 ] - [ -0.0093851400000000, 0.0085582100000000, -0.0082053900000000 ] - [ -0.0002843900000000, 0.0002642600000000, 0.0001043700000000 ] - [ -0.0001503100000000, 0.0007257700000000, -0.0000276900000000 ] - [ 0.0004829700000000, 0.0003731200000000, 0.0009836700000000 ] - [ -0.0002447100000000, 0.0001405900000000, 0.0002154400000000 ] - [ 0.0001245500000000, 0.0002985600000000, 0.0003592700000000 ] - [ -0.0043200800000000, 0.0048111800000000, 0.0064089400000000 ] - [ -0.0002292700000000, 0.0000184300000000, 0.0002519500000000 ] - [ 0.0001110200000000, 0.0007053200000000, 0.0002798500000000 ] - [ 0.0004868500000000, 0.0010166900000000, -0.0010297600000000 ] - [ -0.0002498400000000, 0.0000117600000000, 0.0001381500000000 ] - [ 0.0002217100000000, 0.0004428900000000, 0.0000531100000000 ] - [ 0.0018213500000000, 0.0059952100000000, -0.0001940800000000 ] - [ 0.0026486100000000, 0.0037853600000000, 0.0011771100000000 ] - [ 0.0020827400000000, 0.0029144700000000, 0.0015079900000000 ] - [ 0.0030025900000000, 0.0031607700000000, 0.0010665600000000 ] - [ 0.0026659000000000, 0.0028934900000000, 0.0013761700000000 ] - [ 0.0022638000000000, 0.0028087700000000, 0.0014601500000000 ] - [ -0.0008983600000000, 0.0046760300000000, 0.0024390500000000 ] - [ -0.0026164200000000, 0.0027419900000000, 0.0013945100000000 ] - [ -0.0033911300000000, 0.0026767000000000, 0.0013694100000000 ] - [ -0.0021908200000000, 0.0046713400000000, 0.0002761500000000 ] - [ -0.0026489200000000, 0.0026635400000000, 0.0014443600000000 ] - [ -0.0029870200000000, 0.0027543200000000, 0.0011339400000000 ] - [ -0.0082311800000000, 0.0022980500000000, 0.0015524400000000 ] - [ -0.0032065000000000, 0.0017648800000000, -0.0011953200000000 ] - [ 0.0033614500000000, 0.0022850700000000, 0.0004774700000000 ] - [ -0.0024110300000000, 0.0014981200000000, -0.0028462600000000 ] - [ -0.0030359100000000, 0.0020470500000000, -0.0013212700000000 ] - [ -0.0027143200000000, 0.0014884300000000, -0.0016418800000000 ] - [ -0.0035715800000000, 0.0054579500000000, -0.0106836700000000 ] - [ 0.0021963100000000, 0.0020505200000000, -0.0014499000000000 ] - [ 0.0029505000000000, 0.0016220400000000, -0.0015592400000000 ] - [ 0.0036818000000000, 0.0010524800000000, -0.0003734100000000 ] - [ 0.0023036700000000, 0.0022466500000000, -0.0014478500000000 ] - [ 0.0032984600000000, 0.0018318300000000, -0.0008731400000000 ] - [ 0.0040863700000000, 0.0001656900000000, -0.0011952000000000 ] - [ 0.0023049400000000, -0.0022678400000000, -0.0014043300000000 ] - [ 0.0031085600000000, -0.0015079200000000, -0.0013555600000000 ] - [ 0.0030290000000000, -0.0010736000000000, -0.0019025400000000 ] - [ 0.0024715200000000, -0.0022635300000000, -0.0015036000000000 ] - [ 0.0027303900000000, -0.0019741400000000, -0.0013281300000000 ] - [ -0.0027775100000000, -0.0001763400000000, -0.0022515300000000 ] - [ -0.0031085800000000, -0.0019771800000000, -0.0013403700000000 ] - [ -0.0028553100000000, -0.0001508400000000, -0.0020689400000000 ] - [ -0.0029147300000000, -0.0014767300000000, -0.0010504000000000 ] - [ -0.0030615700000000, -0.0020476000000000, -0.0012708700000000 ] - [ -0.0027797300000000, -0.0014618900000000, -0.0013108600000000 ] - [ -0.0015797700000000, 0.0014827700000000, 0.0020631700000000 ] - [ -0.0001420800000000, -0.0001176800000000, -0.0002617200000000 ] - [ -0.0002998600000000, -0.0000677700000000, -0.0001234300000000 ] - [ -0.0013372800000000, 0.0045522700000000, -0.0044359000000000 ] - [ -0.0001377500000000, 0.0000116500000000, -0.0002738900000000 ] - [ -0.0003157100000000, -0.0000276800000000, -0.0003899200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025099200000000, 0.0050527700000000, 0.0012405600000000 ] - [ -0.0014379600000000, 0.0003531400000000, 0.0001517400000000 ] - [ -0.0006609800000000, 0.0026775100000000, -0.0004610200000000 ] - [ -0.0014524900000000, 0.0009346400000000, 0.0001553200000000 ] - [ -0.0014239800000000, 0.0002348400000000, 0.0002295100000000 ] - [ -0.0009995100000000, 0.0007326400000000, 0.0001894700000000 ] - [ 0.0033587600000000, 0.0041081900000000, -0.0020012500000000 ] - [ 0.0004634300000000, 0.0002229200000000, 0.0000354100000000 ] - [ 0.0007975100000000, 0.0005397600000000, 0.0003212500000000 ] - [ 0.0032688000000000, 0.0038785200000000, 0.0015955500000000 ] - [ 0.0004862600000000, 0.0000528000000000, 0.0003542800000000 ] - [ 0.0010325000000000, 0.0003871400000000, 0.0003921100000000 ] - [ -0.0039851300000000, -0.0208058400000000, -0.0167393200000000 ] - [ -0.0012800800000000, -0.0001769900000000, -0.0000474000000000 ] - [ -0.0018135900000000, -0.0007081300000000, 0.0005513200000000 ] - [ 0.0001283500000000, -0.0031986600000000, -0.0013312200000000 ] - [ -0.0013375800000000, -0.0003974000000000, -0.0000486000000000 ] - [ -0.0015940500000000, -0.0009239300000000, -0.0006836300000000 ] - [ 0.0021011900000000, 0.0068619500000000, -0.0026567400000000 ] - [ -0.0013525500000000, 0.0003529100000000, -0.0000971000000000 ] - [ -0.0019003100000000, 0.0010204100000000, -0.0004487200000000 ] - [ 0.0005340200000000, 0.0018277700000000, 0.0007682900000000 ] - [ -0.0012324600000000, 0.0002353400000000, -0.0002007500000000 ] - [ -0.0016558400000000, 0.0004170700000000, 0.0000627500000000 ] - [ -0.0042639600000000, -0.0015829700000000, -0.0028762000000000 ] - [ -0.0014456100000000, -0.0001923900000000, 0.0000654800000000 ] - [ 0.0003330500000000, -0.0005976500000000, -0.0013068000000000 ] - [ -0.0018163500000000, -0.0015009000000000, 0.0036121100000000 ] - [ -0.0013670100000000, -0.0001280600000000, 0.0002385100000000 ] - [ -0.0000354700000000, -0.0001239100000000, 0.0022558200000000 ] - [ -0.0128884700000000, -0.0126235100000000, -0.0043382300000000 ] - [ -0.0000508600000000, -0.0001493600000000, 0.0001841500000000 ] - [ 0.0019788700000000, -0.0000574900000000, -0.0008775700000000 ] - [ 0.0023078600000000, -0.0008971600000000, -0.0000174800000000 ] - [ 0.0003921600000000, 0.0000366500000000, 0.0001754200000000 ] - [ 0.0010324500000000, 0.0000413800000000, 0.0003931300000000 ] - [ 0.0350897300000000, -0.0310772400000000, 0.0079903700000000 ] - [ 0.0006361000000000, -0.0032451900000000, -0.0004480600000000 ] - [ 0.0001610400000000, -0.0004624700000000, -0.0005489400000000 ] - [ 0.0001856200000000, -0.0017653900000000, 0.0010146300000000 ] - [ 0.0014998900000000, -0.0011186900000000, -0.0000583300000000 ] - [ 0.0005673400000000, -0.0005674800000000, -0.0001421200000000 ] - [ -0.0016967000000000, 0.0075201500000000, 0.0023202900000000 ] - [ 0.0012557100000000, 0.0012655100000000, -0.0003873100000000 ] - [ 0.0004686400000000, 0.0005100300000000, -0.0002065300000000 ] - [ 0.0004989800000000, 0.0025101500000000, -0.0020720800000000 ] - [ 0.0012479900000000, 0.0008032600000000, -0.0002795200000000 ] - [ 0.0005377500000000, 0.0006268300000000, -0.0002108500000000 ] - [ -0.0468963300000000, 0.0926013700000000, 0.0133327900000000 ] - [ -0.0034473500000000, -0.0016072100000000, 0.0010000200000000 ] - [ -0.0011264200000000, -0.0016196400000000, 0.0009479200000000 ] - [ -0.0031930200000000, -0.0011675800000000, 0.0011874400000000 ] - [ -0.0027674400000000, -0.0020735600000000, 0.0013022500000000 ] - [ -0.0024378200000000, -0.0020869200000000, 0.0016168000000000 ] - [ 0.0050792900000000, 0.0004847800000000, 0.0017692900000000 ] - [ 0.0023146900000000, -0.0010640700000000, 0.0014629500000000 ] - [ 0.0032593200000000, -0.0019516200000000, 0.0011508600000000 ] - [ -0.0002787000000000, 0.0004985000000000, 0.0017634400000000 ] - [ 0.0029593600000000, -0.0010635200000000, 0.0017186200000000 ] - [ 0.0031012200000000, -0.0019513200000000, 0.0013893800000000 ] - [ 0.0077645900000000, -0.0227747800000000, -0.0118158900000000 ] - [ 0.0001851500000000, -0.0002562300000000, -0.0001544000000000 ] - [ 0.0003248200000000, -0.0000931000000000, -0.0002982200000000 ] - [ -0.0001919700000000, 0.0003109700000000, -0.0000672000000000 ] - [ -0.0000496100000000, 0.0000145300000000, -0.0002276300000000 ] - [ 0.0003606200000000, -0.0001081000000000, -0.0001804300000000 ] - [ 0.0095001100000000, -0.0086551900000000, 0.0087391000000000 ] - [ 0.0003289100000000, -0.0002665200000000, 0.0002813400000000 ] - [ 0.0001018600000000, -0.0007182300000000, 0.0004157700000000 ] - [ -0.0004885700000000, -0.0003728000000000, -0.0005796700000000 ] - [ 0.0002884100000000, -0.0001407000000000, 0.0001684000000000 ] - [ -0.0001671300000000, -0.0002956400000000, 0.0000238300000000 ] - [ 0.0043764900000000, -0.0048643900000000, -0.0060760900000000 ] - [ 0.0002735500000000, -0.0000175900000000, 0.0001304200000000 ] - [ -0.0001557100000000, -0.0006997000000000, 0.0000988300000000 ] - [ -0.0004887900000000, -0.0010207700000000, 0.0014563100000000 ] - [ 0.0002940900000000, -0.0000104800000000, 0.0002463400000000 ] - [ -0.0002619200000000, -0.0004385800000000, 0.0003325500000000 ] - [ 0.0035467500000000, -0.0011929000000000, 0.0029320700000000 ] - [ 0.0027238400000000, 0.0010151100000000, 0.0015710600000000 ] - [ 0.0032898300000000, 0.0019023500000000, 0.0012311700000000 ] - [ 0.0023700100000000, 0.0016266800000000, 0.0016861000000000 ] - [ 0.0027047500000000, 0.0019152200000000, 0.0013694800000000 ] - [ 0.0031042300000000, 0.0020098200000000, 0.0012826400000000 ] - [ -0.0044653300000000, 0.0001293200000000, 0.0003215300000000 ] - [ -0.0027548800000000, 0.0020510500000000, 0.0013568100000000 ] - [ -0.0019839600000000, 0.0021426700000000, 0.0013729900000000 ] - [ -0.0031847900000000, 0.0001247200000000, 0.0024692500000000 ] - [ -0.0027219400000000, 0.0021293000000000, 0.0013060600000000 ] - [ -0.0023792500000000, 0.0020634700000000, 0.0016094300000000 ] - [ 0.0029491800000000, 0.0025219800000000, -0.0043317800000000 ] - [ -0.0021550600000000, 0.0030571900000000, -0.0015516200000000 ] - [ -0.0087742700000000, 0.0025089800000000, -0.0032299900000000 ] - [ -0.0029593500000000, 0.0033350100000000, 0.0001205900000000 ] - [ -0.0023289900000000, 0.0027708000000000, -0.0014246200000000 ] - [ -0.0026503400000000, 0.0033255200000000, -0.0011077600000000 ] - [ 0.0089957100000000, -0.0006825400000000, 0.0080637900000000 ] - [ 0.0031781800000000, 0.0027509100000000, -0.0012993600000000 ] - [ 0.0024186100000000, 0.0032031600000000, -0.0011855800000000 ] - [ 0.0016693400000000, 0.0037874100000000, -0.0023790100000000 ] - [ 0.0030709000000000, 0.0025531500000000, -0.0013012700000000 ] - [ 0.0020671000000000, 0.0029914300000000, -0.0018754500000000 ] - [ 0.0012733100000000, -0.0050063800000000, -0.0015478200000000 ] - [ 0.0030691900000000, -0.0025313700000000, -0.0013462300000000 ] - [ 0.0022463600000000, -0.0033154900000000, -0.0013963700000000 ] - [ 0.0023398100000000, -0.0037597700000000, -0.0008299000000000 ] - [ 0.0029009100000000, -0.0025352700000000, -0.0012456600000000 ] - [ 0.0026379800000000, -0.0028425100000000, -0.0014149600000000 ] - [ -0.0025863900000000, -0.0046648100000000, -0.0004819500000000 ] - [ -0.0022579200000000, -0.0028410100000000, -0.0014062900000000 ] - [ -0.0025190500000000, -0.0046394200000000, -0.0006816800000000 ] - [ -0.0024473000000000, -0.0033555900000000, -0.0016957400000000 ] - [ -0.0023043600000000, -0.0027703700000000, -0.0014755600000000 ] - [ -0.0025917800000000, -0.0033408200000000, -0.0014407000000000 ] - [ 0.0016712400000000, -0.0015477600000000, -0.0024788400000000 ] - [ 0.0001008200000000, 0.0001159300000000, -0.0001211500000000 ] - [ 0.0003018900000000, 0.0000634000000000, -0.0002915400000000 ] - [ 0.0012990400000000, -0.0045698600000000, 0.0040292500000000 ] - [ 0.0000931700000000, -0.0000180600000000, -0.0001055200000000 ] - [ 0.0003179900000000, 0.0000239700000000, -0.0000227100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007902200000000, -0.0008905700000000, 0.0000911200000000 ] - [ -0.0012199700000000, -0.0001580300000000, 0.0004155400000000 ] - [ -0.0005465300000000, -0.0012527900000000, 0.0009656500000000 ] - [ -0.0012324200000000, -0.0000572800000000, -0.0005136200000000 ] - [ -0.0011638700000000, -0.0001582700000000, 0.0000068400000000 ] - [ -0.0008267300000000, -0.0004534600000000, -0.0004556700000000 ] - [ 0.0006078000000000, -0.0007578300000000, 0.0009524900000000 ] - [ 0.0006748000000000, -0.0003649500000000, 0.0003052400000000 ] - [ 0.0012902800000000, -0.0000703700000000, 0.0003779700000000 ] - [ 0.0015798400000000, 0.0000010800000000, 0.0000901800000000 ] - [ 0.0009720400000000, -0.0002810400000000, 0.0000751300000000 ] - [ 0.0008332400000000, -0.0006338200000000, -0.0000712700000000 ] - [ 0.0171572700000000, 0.0137621700000000, 0.0503229900000000 ] - [ -0.0019745800000000, -0.0003775600000000, 0.0011603700000000 ] - [ -0.0004360300000000, -0.0002480500000000, 0.0013722200000000 ] - [ 0.0012536500000000, 0.0016358500000000, -0.0097207800000000 ] - [ -0.0009951400000000, -0.0000960600000000, -0.0010061300000000 ] - [ -0.0023343500000000, 0.0000709500000000, -0.0014062700000000 ] - [ -0.0007709000000000, 0.0021933700000000, 0.0034596800000000 ] - [ -0.0012340900000000, 0.0002874600000000, -0.0000209600000000 ] - [ -0.0014012600000000, 0.0008230300000000, -0.0000660500000000 ] - [ -0.0023097300000000, -0.0029683200000000, -0.0028826400000000 ] - [ -0.0012718700000000, -0.0000247000000000, -0.0004526200000000 ] - [ -0.0004915800000000, 0.0003301100000000, -0.0005131300000000 ] - [ -0.0039063800000000, 0.0022861400000000, -0.0004858700000000 ] - [ -0.0012269000000000, 0.0001923500000000, 0.0003546800000000 ] - [ 0.0017517100000000, 0.0039618300000000, 0.0003615900000000 ] - [ -0.0003886700000000, -0.0008583600000000, -0.0005985600000000 ] - [ -0.0014057500000000, -0.0001323200000000, -0.0001062400000000 ] - [ -0.0031568800000000, -0.0038400800000000, -0.0013328700000000 ] - [ 0.0052156200000000, 0.0000236700000000, 0.0100812200000000 ] - [ 0.0011265100000000, -0.0001777000000000, 0.0007734800000000 ] - [ 0.0002262700000000, -0.0007025000000000, 0.0022717400000000 ] - [ 0.0014184200000000, 0.0001956900000000, -0.0020746800000000 ] - [ 0.0006224400000000, 0.0004947100000000, -0.0001746200000000 ] - [ 0.0017692200000000, 0.0000989300000000, -0.0010901600000000 ] - [ 0.0219414700000000, -0.0070527700000000, 0.0187011600000000 ] - [ 0.0040570800000000, 0.0010543400000000, 0.0003969600000000 ] - [ 0.0004428700000000, 0.0001268400000000, -0.0003568200000000 ] - [ 0.0015951800000000, 0.0007079700000000, -0.0075362200000000 ] - [ -0.0006621400000000, -0.0005841200000000, -0.0019353400000000 ] - [ 0.0007479600000000, -0.0003165500000000, -0.0003149700000000 ] - [ 0.0029509800000000, -0.0039497300000000, 0.0009075700000000 ] - [ 0.0002160700000000, -0.0004556600000000, 0.0005616500000000 ] - [ 0.0009360500000000, 0.0003301700000000, 0.0001926100000000 ] - [ 0.0008812900000000, 0.0027937400000000, -0.0030080300000000 ] - [ 0.0011742900000000, 0.0003016500000000, -0.0007512300000000 ] - [ 0.0007140100000000, 0.0005348000000000, -0.0005211600000000 ] - [ -0.0455136000000000, -0.0153492500000000, -0.0928306200000000 ] - [ -0.0038377600000000, -0.0019764900000000, 0.0003726400000000 ] - [ -0.0011551700000000, -0.0020350000000000, 0.0003682500000000 ] - [ -0.0011702700000000, -0.0022287200000000, 0.0056861100000000 ] - [ -0.0018777400000000, -0.0026447200000000, 0.0019742700000000 ] - [ -0.0027721700000000, -0.0023386200000000, 0.0019667300000000 ] - [ -0.0035929900000000, -0.0027730500000000, 0.0096073000000000 ] - [ 0.0051301600000000, -0.0027546400000000, 0.0015011100000000 ] - [ 0.0027456400000000, -0.0024300800000000, 0.0013252300000000 ] - [ 0.0068441400000000, -0.0028148100000000, 0.0095114200000000 ] - [ 0.0023102400000000, -0.0024977100000000, 0.0015089300000000 ] - [ 0.0030686600000000, -0.0021925400000000, 0.0013267600000000 ] - [ -0.0040796000000000, 0.0083679000000000, -0.0020945000000000 ] - [ -0.0001935600000000, -0.0004773200000000, -0.0011123900000000 ] - [ -0.0000507200000000, -0.0000217800000000, -0.0006936400000000 ] - [ 0.0014917200000000, -0.0007861000000000, 0.0028414200000000 ] - [ 0.0002744600000000, 0.0002563400000000, 0.0004145200000000 ] - [ 0.0003096000000000, -0.0004456300000000, 0.0002779300000000 ] - [ -0.0027662900000000, 0.0017418800000000, -0.0026558000000000 ] - [ 0.0000568000000000, 0.0000924800000000, -0.0000988600000000 ] - [ -0.0007881800000000, 0.0003119700000000, -0.0007054600000000 ] - [ 0.0000193400000000, 0.0002892400000000, 0.0007685100000000 ] - [ 0.0001914900000000, -0.0000426800000000, 0.0004164800000000 ] - [ 0.0002839800000000, 0.0002927800000000, 0.0010559400000000 ] - [ 0.0003738600000000, -0.0003256300000000, -0.0000420900000000 ] - [ 0.0001232100000000, 0.0001545600000000, 0.0002228000000000 ] - [ 0.0005629100000000, 0.0012311800000000, -0.0000827700000000 ] - [ -0.0002054400000000, -0.0008279500000000, 0.0008262300000000 ] - [ 0.0001820300000000, 0.0000390900000000, 0.0002083500000000 ] - [ -0.0008346200000000, -0.0006784500000000, 0.0007551800000000 ] - [ 0.0029780300000000, 0.0039624600000000, -0.0006770600000000 ] - [ 0.0028477300000000, 0.0026072000000000, 0.0008862000000000 ] - [ 0.0031163900000000, 0.0022719200000000, 0.0010606700000000 ] - [ 0.0015356400000000, 0.0027122600000000, 0.0032581300000000 ] - [ 0.0028136600000000, 0.0024040100000000, 0.0016287400000000 ] - [ 0.0025350800000000, 0.0023216400000000, 0.0016371800000000 ] - [ -0.0020865000000000, 0.0035071300000000, 0.0013830900000000 ] - [ -0.0021830100000000, 0.0026372100000000, 0.0014969900000000 ] - [ -0.0029506600000000, 0.0023415500000000, 0.0014008700000000 ] - [ -0.0034697700000000, 0.0013504600000000, 0.0013885000000000 ] - [ -0.0026667700000000, 0.0023987800000000, 0.0014066100000000 ] - [ -0.0025040300000000, 0.0023917500000000, 0.0014925900000000 ] - [ -0.0049926600000000, 0.0042715900000000, -0.0022665400000000 ] - [ -0.0024005500000000, 0.0025846100000000, -0.0011511800000000 ] - [ 0.0014262100000000, 0.0053465400000000, -0.0022747300000000 ] - [ -0.0027742400000000, 0.0021391300000000, -0.0002524000000000 ] - [ -0.0025489500000000, 0.0024576100000000, -0.0014673100000000 ] - [ -0.0038485000000000, 0.0009060600000000, -0.0002563300000000 ] - [ 0.0107746100000000, -0.0070305500000000, 0.0052407400000000 ] - [ 0.0031136100000000, 0.0023222700000000, -0.0018311000000000 ] - [ 0.0015428500000000, 0.0022182000000000, -0.0024616200000000 ] - [ 0.0021850900000000, 0.0034062100000000, 0.0004068700000000 ] - [ 0.0028855600000000, 0.0023240600000000, -0.0010357700000000 ] - [ 0.0035768700000000, 0.0029066800000000, -0.0004603100000000 ] - [ 0.0026598000000000, -0.0025841400000000, -0.0013233300000000 ] - [ 0.0027931900000000, -0.0023686100000000, -0.0013448900000000 ] - [ 0.0025790900000000, -0.0024263400000000, -0.0015079800000000 ] - [ 0.0027476000000000, -0.0018710000000000, -0.0013936900000000 ] - [ 0.0028344300000000, -0.0022680000000000, -0.0013126500000000 ] - [ 0.0026485500000000, -0.0024498200000000, -0.0012472800000000 ] - [ -0.0025829200000000, -0.0017100600000000, -0.0017795300000000 ] - [ -0.0024868100000000, -0.0024389600000000, -0.0016099700000000 ] - [ -0.0028612000000000, -0.0015131600000000, -0.0017823300000000 ] - [ -0.0029590300000000, -0.0024733200000000, -0.0010630300000000 ] - [ -0.0026238100000000, -0.0025085300000000, -0.0012457200000000 ] - [ -0.0028590000000000, -0.0027191900000000, -0.0010689600000000 ] - [ -0.0071910300000000, 0.0074163400000000, 0.0062409400000000 ] - [ 0.0003719500000000, 0.0003118200000000, -0.0002241500000000 ] - [ 0.0000222200000000, -0.0001200400000000, -0.0002883000000000 ] - [ 0.0005499800000000, -0.0067042900000000, 0.0027939800000000 ] - [ -0.0003341100000000, -0.0005485000000000, 0.0002934100000000 ] - [ 0.0002449600000000, -0.0002632300000000, -0.0001115000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012643200000000, 0.0004756000000000, 0.0003191400000000 ] - [ -0.0008448200000000, -0.0002280200000000, -0.0000065400000000 ] - [ -0.0015277000000000, 0.0008630900000000, -0.0005532100000000 ] - [ -0.0008318500000000, -0.0003296300000000, 0.0009150000000000 ] - [ -0.0009012000000000, -0.0002280600000000, 0.0003987000000000 ] - [ -0.0012381000000000, 0.0000686300000000, 0.0008607700000000 ] - [ 0.0014525000000000, 0.0003586700000000, -0.0005287400000000 ] - [ 0.0013891300000000, -0.0000218600000000, 0.0001043100000000 ] - [ 0.0007740100000000, -0.0003133000000000, 0.0000347300000000 ] - [ 0.0004774300000000, -0.0004080600000000, 0.0003013500000000 ] - [ 0.0010965400000000, -0.0001041600000000, 0.0003308100000000 ] - [ 0.0012321900000000, 0.0002471500000000, 0.0004720900000000 ] - [ -0.0184806400000000, -0.0127398900000000, -0.0476274100000000 ] - [ -0.0000976200000000, -0.0000090500000000, -0.0015549300000000 ] - [ -0.0016221300000000, -0.0001387200000000, -0.0017680000000000 ] - [ -0.0033099300000000, -0.0020513100000000, 0.0093592600000000 ] - [ -0.0010681400000000, -0.0002905700000000, 0.0005885400000000 ] - [ 0.0002761600000000, -0.0004602000000000, 0.0009941400000000 ] - [ -0.0012944700000000, -0.0017986400000000, -0.0038676400000000 ] - [ -0.0008296600000000, 0.0001018300000000, -0.0003829700000000 ] - [ -0.0006669000000000, -0.0004391500000000, -0.0003424900000000 ] - [ 0.0002412700000000, 0.0033270600000000, 0.0024733400000000 ] - [ -0.0007954000000000, 0.0004058600000000, 0.0000428700000000 ] - [ -0.0015706000000000, 0.0000553700000000, 0.0001069800000000 ] - [ 0.0018413300000000, -0.0018795100000000, 0.0009125400000000 ] - [ -0.0008369100000000, 0.0001956400000000, 0.0000546200000000 ] - [ -0.0038011800000000, -0.0035468700000000, 0.0000631000000000 ] - [ -0.0016867300000000, 0.0012665300000000, 0.0009729900000000 ] - [ -0.0006589600000000, 0.0005189100000000, 0.0005107800000000 ] - [ 0.0011042400000000, 0.0042429500000000, 0.0017143300000000 ] - [ -0.0030235100000000, 0.0003748100000000, -0.0096117400000000 ] - [ 0.0009438700000000, 0.0005595200000000, -0.0003611300000000 ] - [ 0.0018272500000000, 0.0010804600000000, -0.0018489300000000 ] - [ 0.0006401200000000, 0.0002169200000000, 0.0024743700000000 ] - [ 0.0014399300000000, -0.0001045800000000, 0.0005782000000000 ] - [ 0.0003035500000000, 0.0002882500000000, 0.0014918900000000 ] - [ -0.0202277800000000, 0.0068556900000000, -0.0191111900000000 ] - [ -0.0019742000000000, -0.0014267000000000, -0.0008108300000000 ] - [ 0.0016204300000000, -0.0005109500000000, -0.0000536300000000 ] - [ 0.0004739300000000, -0.0011077000000000, 0.0071050400000000 ] - [ 0.0026924000000000, 0.0001971700000000, 0.0015104200000000 ] - [ 0.0013172200000000, -0.0000718500000000, -0.0000920600000000 ] - [ -0.0008895900000000, 0.0043364600000000, -0.0012954400000000 ] - [ 0.0018405900000000, 0.0008270200000000, -0.0009579300000000 ] - [ 0.0011294000000000, 0.0000562300000000, -0.0005971500000000 ] - [ 0.0011859800000000, -0.0024172600000000, 0.0025850500000000 ] - [ 0.0008893600000000, 0.0000817800000000, 0.0003362900000000 ] - [ 0.0013517900000000, -0.0001477800000000, 0.0001119000000000 ] - [ 0.0398722300000000, 0.0089119100000000, 0.0922078100000000 ] - [ -0.0015426300000000, -0.0028170000000000, 0.0023696400000000 ] - [ -0.0042026300000000, -0.0027844300000000, 0.0023652900000000 ] - [ -0.0041989900000000, -0.0025981600000000, -0.0029373900000000 ] - [ -0.0034813200000000, -0.0021559300000000, 0.0007843100000000 ] - [ -0.0025988200000000, -0.0024838800000000, 0.0007762400000000 ] - [ 0.0088916100000000, -0.0020282600000000, -0.0067574400000000 ] - [ 0.0002611400000000, -0.0020666400000000, 0.0012401000000000 ] - [ 0.0026217100000000, -0.0023931200000000, 0.0014157300000000 ] - [ -0.0015781900000000, -0.0019670400000000, -0.0068530100000000 ] - [ 0.0030559100000000, -0.0023181600000000, 0.0012477900000000 ] - [ 0.0022964600000000, -0.0026302300000000, 0.0014173100000000 ] - [ 0.0041370700000000, -0.0083688400000000, 0.0016496900000000 ] - [ 0.0001509800000000, 0.0004763300000000, 0.0007179700000000 ] - [ 0.0000498800000000, 0.0000237600000000, 0.0002766100000000 ] - [ -0.0014571200000000, 0.0008106200000000, -0.0032198800000000 ] - [ -0.0003119200000000, -0.0002515600000000, -0.0007916000000000 ] - [ -0.0003096900000000, 0.0004473300000000, -0.0006907100000000 ] - [ 0.0027053500000000, -0.0017103100000000, 0.0029982400000000 ] - [ -0.0000157100000000, -0.0000923500000000, 0.0004802800000000 ] - [ 0.0007471700000000, -0.0003148100000000, 0.0010814800000000 ] - [ -0.0000121600000000, -0.0002945100000000, -0.0003418200000000 ] - [ -0.0001490300000000, 0.0000412000000000, -0.0000303300000000 ] - [ -0.0003254800000000, -0.0002948500000000, -0.0006673000000000 ] - [ -0.0004136600000000, 0.0003566000000000, 0.0005048800000000 ] - [ -0.0000822400000000, -0.0001548800000000, 0.0001621900000000 ] - [ -0.0006042100000000, -0.0012284900000000, 0.0004730000000000 ] - [ 0.0002058800000000, 0.0008155900000000, -0.0004134000000000 ] - [ -0.0001396900000000, -0.0000392600000000, 0.0001756800000000 ] - [ 0.0007870400000000, 0.0006712500000000, -0.0003696100000000 ] - [ 0.0023987400000000, 0.0008373400000000, 0.0034226100000000 ] - [ 0.0025219100000000, 0.0022139300000000, 0.0018529400000000 ] - [ 0.0022531500000000, 0.0025495900000000, 0.0016789700000000 ] - [ 0.0038294200000000, 0.0020935500000000, -0.0005034600000000 ] - [ 0.0025556800000000, 0.0024115700000000, 0.0011198600000000 ] - [ 0.0028318500000000, 0.0025000900000000, 0.0011057600000000 ] - [ -0.0032855900000000, 0.0013146400000000, 0.0013547500000000 ] - [ -0.0031832600000000, 0.0021626500000000, 0.0012546200000000 ] - [ -0.0024165800000000, 0.0024803900000000, 0.0013396000000000 ] - [ -0.0018940100000000, 0.0034689300000000, 0.0013604600000000 ] - [ -0.0027034800000000, 0.0023964600000000, 0.0013457800000000 ] - [ -0.0028628000000000, 0.0024304200000000, 0.0012502000000000 ] - [ -0.0004091500000000, 0.0005649500000000, -0.0004337600000000 ] - [ -0.0029697200000000, 0.0022294100000000, -0.0015923800000000 ] - [ -0.0067791300000000, -0.0005359700000000, -0.0004414600000000 ] - [ -0.0025861100000000, 0.0026739900000000, -0.0024850100000000 ] - [ -0.0028206400000000, 0.0023553500000000, -0.0012789600000000 ] - [ -0.0015326800000000, 0.0038738100000000, -0.0024888000000000 ] - [ -0.0052907400000000, 0.0117183600000000, -0.0078458400000000 ] - [ 0.0022591000000000, 0.0024737100000000, -0.0009241600000000 ] - [ 0.0038201800000000, 0.0025928400000000, -0.0002928100000000 ] - [ 0.0031972200000000, 0.0014015800000000, -0.0031513700000000 ] - [ 0.0024855400000000, 0.0024717300000000, -0.0017116700000000 ] - [ 0.0017942900000000, 0.0019054600000000, -0.0022765100000000 ] - [ 0.0027112800000000, -0.0022325500000000, -0.0014156900000000 ] - [ 0.0025769200000000, -0.0024278000000000, -0.0014046600000000 ] - [ 0.0027963000000000, -0.0023863700000000, -0.0012347000000000 ] - [ 0.0026199500000000, -0.0029443200000000, -0.0013515100000000 ] - [ 0.0025375000000000, -0.0025265700000000, -0.0014372800000000 ] - [ 0.0027207000000000, -0.0023637400000000, -0.0014995700000000 ] - [ -0.0027847600000000, -0.0030979100000000, -0.0009690500000000 ] - [ -0.0028812200000000, -0.0023739200000000, -0.0011372100000000 ] - [ -0.0025081500000000, -0.0032832100000000, -0.0009716200000000 ] - [ -0.0024127900000000, -0.0023441100000000, -0.0016719100000000 ] - [ -0.0027467700000000, -0.0023047900000000, -0.0014983300000000 ] - [ -0.0025125300000000, -0.0020750900000000, -0.0016781300000000 ] - [ 0.0071747900000000, -0.0073552800000000, -0.0065946700000000 ] - [ -0.0004076300000000, -0.0003059700000000, -0.0001611100000000 ] - [ -0.0000224100000000, 0.0001213200000000, -0.0001263200000000 ] - [ -0.0005668000000000, 0.0067262700000000, -0.0031646800000000 ] - [ 0.0002803100000000, 0.0005347600000000, -0.0006665700000000 ] - [ -0.0002451700000000, 0.0002648800000000, -0.0002997000000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024950400000000, 0.0004711800000000, -0.0003325000000000 ] - [ -0.0018876800000000, 0.0002208500000000, 0.0000228000000000 ] - [ -0.0013518100000000, 0.0015501800000000, -0.0024429200000000 ] - [ -0.0010128600000000, 0.0000790400000000, 0.0003803400000000 ] - [ -0.0018367800000000, 0.0002589600000000, 0.0002947900000000 ] - [ -0.0000910100000000, -0.0002857400000000, 0.0009727700000000 ] - [ 0.0028891400000000, 0.0018771100000000, -0.0002361500000000 ] - [ 0.0001835900000000, -0.0004388400000000, 0.0002068800000000 ] - [ -0.0012048700000000, 0.0008613600000000, 0.0019920400000000 ] - [ 0.0010310100000000, -0.0013414400000000, 0.0011129100000000 ] - [ 0.0003785900000000, -0.0004409600000000, 0.0003059000000000 ] - [ 0.0009118800000000, -0.0005542100000000, -0.0005101300000000 ] - [ 0.0296424300000000, -0.0128444300000000, 0.0201247100000000 ] - [ -0.0023845300000000, -0.0002466700000000, 0.0002543400000000 ] - [ -0.0018610000000000, -0.0009235700000000, 0.0001426300000000 ] - [ 0.0015505500000000, 0.0008051400000000, -0.0011249500000000 ] - [ -0.0017509900000000, 0.0001580200000000, -0.0003636300000000 ] - [ -0.0015943200000000, -0.0002728500000000, -0.0006918400000000 ] - [ 0.0135505500000000, -0.0027830900000000, 0.0004886900000000 ] - [ -0.0020760800000000, -0.0002001300000000, -0.0000226600000000 ] - [ -0.0022257600000000, 0.0003826000000000, -0.0010329400000000 ] - [ -0.0003241900000000, -0.0002104600000000, 0.0011172900000000 ] - [ -0.0017901700000000, -0.0003028800000000, -0.0004355000000000 ] - [ -0.0022660200000000, -0.0001666000000000, 0.0013132500000000 ] - [ -0.0032624600000000, 0.0012426000000000, -0.0015770900000000 ] - [ -0.0018804500000000, -0.0000494200000000, 0.0002014700000000 ] - [ 0.0008225900000000, 0.0022735400000000, 0.0006441700000000 ] - [ -0.0011525300000000, -0.0001665000000000, 0.0009167900000000 ] - [ -0.0016871300000000, -0.0000556700000000, 0.0001016400000000 ] - [ -0.0010338400000000, -0.0009560600000000, -0.0007108100000000 ] - [ 0.0007154800000000, 0.0019225000000000, 0.0028357300000000 ] - [ 0.0001780700000000, 0.0006069400000000, 0.0003849800000000 ] - [ -0.0004344900000000, 0.0008606500000000, 0.0007432000000000 ] - [ 0.0019738400000000, 0.0001024700000000, -0.0005653400000000 ] - [ 0.0002300200000000, 0.0006443800000000, 0.0001125500000000 ] - [ 0.0010517800000000, 0.0004673800000000, 0.0000272100000000 ] - [ 0.0155461800000000, -0.0033432500000000, -0.0010498000000000 ] - [ -0.0001637900000000, 0.0000018300000000, 0.0006275600000000 ] - [ -0.0000102300000000, -0.0005835400000000, -0.0003854500000000 ] - [ 0.0017333600000000, -0.0006142700000000, -0.0015320900000000 ] - [ -0.0002050800000000, -0.0005485100000000, -0.0017169800000000 ] - [ 0.0002752500000000, -0.0006899500000000, 0.0000237900000000 ] - [ 0.0314539000000000, -0.0117531600000000, -0.0200274900000000 ] - [ 0.0001871000000000, -0.0005419200000000, -0.0005440100000000 ] - [ -0.0003232600000000, 0.0001340800000000, -0.0006661500000000 ] - [ 0.0036098400000000, 0.0012004200000000, 0.0007075200000000 ] - [ 0.0004712400000000, 0.0001125100000000, 0.0002842500000000 ] - [ 0.0003159400000000, 0.0005434400000000, -0.0000437700000000 ] - [ -0.0052622300000000, -0.0102515900000000, -0.0027345200000000 ] - [ -0.0020757200000000, -0.0027223800000000, 0.0013253900000000 ] - [ -0.0018103400000000, -0.0026174400000000, 0.0011956000000000 ] - [ -0.0033065000000000, -0.0021968700000000, 0.0028500100000000 ] - [ -0.0019037800000000, -0.0027581100000000, 0.0016846000000000 ] - [ -0.0025129800000000, -0.0023830100000000, 0.0016645800000000 ] - [ -0.0055450500000000, -0.0010884300000000, 0.0008257400000000 ] - [ 0.0050566900000000, -0.0022920100000000, 0.0016771500000000 ] - [ 0.0035109600000000, -0.0020962900000000, 0.0011278200000000 ] - [ -0.0022341600000000, -0.0007772000000000, 0.0085468100000000 ] - [ 0.0028814000000000, -0.0022864200000000, 0.0009828300000000 ] - [ 0.0031549900000000, -0.0021105000000000, 0.0013483700000000 ] - [ -0.0595866000000000, 0.0482000800000000, -0.0005089100000000 ] - [ 0.0003157800000000, 0.0000601900000000, -0.0002602700000000 ] - [ 0.0003323600000000, 0.0000642300000000, -0.0001404300000000 ] - [ 0.0001752400000000, -0.0002061700000000, -0.0001923800000000 ] - [ 0.0005092800000000, -0.0000032400000000, -0.0000711800000000 ] - [ 0.0005307000000000, -0.0000029000000000, -0.0003272400000000 ] - [ 0.0006377600000000, -0.0018787600000000, 0.0001221700000000 ] - [ 0.0005160900000000, -0.0002565800000000, 0.0001915300000000 ] - [ 0.0006199800000000, -0.0018853700000000, 0.0002783100000000 ] - [ 0.0000869400000000, 0.0001931900000000, -0.0001180500000000 ] - [ 0.0004677600000000, -0.0002193100000000, 0.0001919900000000 ] - [ 0.0000670000000000, 0.0001935600000000, 0.0005176800000000 ] - [ 0.0007351100000000, 0.0001952000000000, -0.0004534300000000 ] - [ 0.0004237800000000, 0.0000610400000000, 0.0001916300000000 ] - [ 0.0007151500000000, 0.0001968800000000, 0.0008538100000000 ] - [ -0.0006386200000000, -0.0009508500000000, 0.0005889600000000 ] - [ 0.0004864900000000, 0.0000611900000000, 0.0001923700000000 ] - [ -0.0006607000000000, -0.0009537200000000, -0.0001911900000000 ] - [ 0.0001440000000000, -0.0054361100000000, 0.0054851500000000 ] - [ 0.0035502100000000, 0.0022018600000000, 0.0015419400000000 ] - [ 0.0032919600000000, 0.0020890200000000, 0.0014210600000000 ] - [ 0.0020617000000000, 0.0026090400000000, -0.0000962700000000 ] - [ 0.0028542400000000, 0.0024363100000000, 0.0010803700000000 ] - [ 0.0034650800000000, 0.0020523500000000, 0.0010607700000000 ] - [ -0.0108476200000000, 0.0037330200000000, 0.0019396100000000 ] - [ -0.0018482000000000, 0.0027174600000000, 0.0016227500000000 ] - [ -0.0002996500000000, 0.0025263500000000, 0.0010610200000000 ] - [ -0.0076011900000000, 0.0040369400000000, -0.0058213900000000 ] - [ -0.0022138300000000, 0.0026998700000000, 0.0013976600000000 ] - [ -0.0024878900000000, 0.0025331400000000, 0.0017602100000000 ] - [ -0.0022602400000000, 0.0022762900000000, -0.0019536700000000 ] - [ -0.0020290400000000, 0.0026586800000000, -0.0014756400000000 ] - [ -0.0021313600000000, 0.0067505100000000, -0.0017680800000000 ] - [ -0.0029152000000000, 0.0021684600000000, -0.0005607700000000 ] - [ -0.0022074300000000, 0.0026786100000000, -0.0015335300000000 ] - [ -0.0030574600000000, 0.0019111700000000, -0.0011690600000000 ] - [ 0.0050084300000000, -0.0070231400000000, -0.0041070400000000 ] - [ 0.0034738600000000, 0.0020915400000000, -0.0013392500000000 ] - [ 0.0020851800000000, 0.0022770600000000, -0.0021428200000000 ] - [ 0.0019368900000000, 0.0028968900000000, -0.0013546900000000 ] - [ 0.0031735800000000, 0.0021321000000000, -0.0012050100000000 ] - [ 0.0028463500000000, 0.0025526600000000, -0.0010679400000000 ] - [ 0.0032427500000000, 0.0019334600000000, -0.0009757700000000 ] - [ 0.0033406300000000, -0.0021468600000000, -0.0012725500000000 ] - [ 0.0031123500000000, -0.0025392500000000, -0.0007887300000000 ] - [ 0.0023106000000000, -0.0028987700000000, -0.0015761400000000 ] - [ 0.0031633500000000, -0.0021260500000000, -0.0012139000000000 ] - [ 0.0024520500000000, -0.0026483700000000, -0.0021845300000000 ] - [ -0.0032843400000000, -0.0025327600000000, -0.0006052500000000 ] - [ -0.0018946200000000, -0.0027134400000000, -0.0014093900000000 ] - [ -0.0003749800000000, -0.0118490800000000, 0.0013602200000000 ] - [ -0.0025222800000000, -0.0022647500000000, -0.0016753200000000 ] - [ -0.0021963000000000, -0.0026737100000000, -0.0015432600000000 ] - [ -0.0034321300000000, -0.0019131400000000, -0.0013907300000000 ] - [ -0.0041095800000000, 0.0015134300000000, -0.0002251500000000 ] - [ 0.0005470800000000, 0.0002793600000000, 0.0000514500000000 ] - [ 0.0005663300000000, 0.0002845800000000, -0.0004479900000000 ] - [ -0.0041095900000000, -0.0014739900000000, -0.0001666900000000 ] - [ 0.0005471300000000, 0.0002242500000000, -0.0003972700000000 ] - [ 0.0005664200000000, 0.0002234700000000, -0.0000021200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017739800000000, -0.0027917100000000, -0.0007737800000000 ] - [ -0.0004731600000000, -0.0009575300000000, 0.0003343100000000 ] - [ 0.0039487600000000, -0.0090929300000000, 0.0016608000000000 ] - [ -0.0013952000000000, -0.0013230000000000, 0.0003228300000000 ] - [ -0.0005372900000000, -0.0008983200000000, 0.0000897400000000 ] - [ -0.0006889800000000, -0.0020513100000000, -0.0001967600000000 ] - [ -0.0021863300000000, -0.0056701500000000, 0.0003430000000000 ] - [ 0.0011259300000000, -0.0008306200000000, 0.0001266300000000 ] - [ 0.0029350400000000, -0.0023940300000000, -0.0014721500000000 ] - [ -0.0008281800000000, -0.0036283500000000, 0.0011029200000000 ] - [ 0.0009985600000000, -0.0006810900000000, 0.0002451300000000 ] - [ 0.0011266700000000, -0.0014444200000000, 0.0010835700000000 ] - [ -0.0202040700000000, 0.0224232800000000, -0.0175978400000000 ] - [ -0.0000488300000000, 0.0008875700000000, -0.0009009000000000 ] - [ -0.0023643600000000, 0.0015128700000000, 0.0004013700000000 ] - [ 0.0005213600000000, 0.0035031100000000, -0.0008411700000000 ] - [ -0.0007751200000000, 0.0004025700000000, -0.0000921100000000 ] - [ -0.0024296600000000, 0.0007376800000000, -0.0007257300000000 ] - [ 0.0008397300000000, 0.0016132800000000, 0.0081474200000000 ] - [ -0.0011567800000000, 0.0011414800000000, -0.0000044800000000 ] - [ 0.0010018700000000, 0.0021479200000000, 0.0005789800000000 ] - [ -0.0011580800000000, 0.0043695000000000, -0.0036454100000000 ] - [ -0.0008629200000000, 0.0010326500000000, -0.0001855000000000 ] - [ 0.0008103600000000, 0.0015045100000000, -0.0019566400000000 ] - [ 0.0008823800000000, -0.0020082900000000, 0.0018891700000000 ] - [ -0.0009402600000000, -0.0004454700000000, 0.0002809900000000 ] - [ -0.0042455300000000, -0.0052772000000000, 0.0000639400000000 ] - [ -0.0009359000000000, -0.0010537400000000, -0.0006670900000000 ] - [ -0.0010674300000000, -0.0002961300000000, 0.0001622800000000 ] - [ -0.0028956400000000, -0.0032525900000000, -0.0007033400000000 ] - [ 0.0059608400000000, -0.0086531100000000, -0.0012974100000000 ] - [ 0.0015899900000000, -0.0005710300000000, 0.0000727600000000 ] - [ 0.0002802800000000, -0.0024103800000000, 0.0011871100000000 ] - [ 0.0013798900000000, -0.0016665300000000, 0.0006031600000000 ] - [ 0.0015276300000000, -0.0005119400000000, 0.0003180300000000 ] - [ 0.0006711000000000, -0.0009369200000000, 0.0000845600000000 ] - [ 0.0027185100000000, 0.0008979400000000, -0.0087940300000000 ] - [ 0.0030583300000000, 0.0017543300000000, -0.0009854900000000 ] - [ 0.0009083100000000, 0.0007574000000000, -0.0004041600000000 ] - [ 0.0008901800000000, 0.0039378700000000, 0.0032356800000000 ] - [ 0.0028671700000000, 0.0011176500000000, 0.0015436500000000 ] - [ 0.0012024500000000, 0.0006475700000000, -0.0002223600000000 ] - [ -0.0191780500000000, 0.0240728000000000, 0.0183085800000000 ] - [ -0.0002959000000000, 0.0018958600000000, -0.0008074000000000 ] - [ 0.0020168500000000, 0.0012738200000000, 0.0004920500000000 ] - [ 0.0025648700000000, 0.0039225700000000, 0.0004168400000000 ] - [ -0.0003619700000000, 0.0011221800000000, 0.0003205300000000 ] - [ 0.0012920400000000, 0.0007887000000000, -0.0003157900000000 ] - [ -0.0095679900000000, 0.0203211900000000, 0.0096242300000000 ] - [ -0.0030711000000000, -0.0023083800000000, 0.0013540000000000 ] - [ -0.0013651300000000, -0.0021600300000000, 0.0008942200000000 ] - [ -0.0029033900000000, -0.0027214200000000, 0.0005812000000000 ] - [ -0.0033682400000000, -0.0022939100000000, 0.0009289400000000 ] - [ -0.0022741500000000, -0.0024271700000000, 0.0016245100000000 ] - [ 0.0073917900000000, 0.0021382700000000, -0.0053069200000000 ] - [ -0.0003962700000000, -0.0023939600000000, 0.0008307000000000 ] - [ 0.0028536000000000, -0.0024373700000000, 0.0011069000000000 ] - [ -0.0016860300000000, -0.0008825200000000, 0.0087595400000000 ] - [ 0.0021647800000000, -0.0025239600000000, 0.0016804300000000 ] - [ 0.0029208600000000, -0.0024768200000000, 0.0012497700000000 ] - [ 0.0482275500000000, -0.1131970700000000, -0.0009025400000000 ] - [ 0.0000419600000000, -0.0012616300000000, -0.0002358100000000 ] - [ 0.0000613800000000, -0.0012639000000000, -0.0001616600000000 ] - [ -0.0001853400000000, -0.0027145600000000, -0.0001896800000000 ] - [ -0.0000237300000000, -0.0011199900000000, -0.0006023100000000 ] - [ -0.0000032800000000, -0.0011219400000000, 0.0002041500000000 ] - [ -0.0018741700000000, 0.0043760500000000, -0.0005264000000000 ] - [ -0.0002356000000000, 0.0006794600000000, 0.0001922900000000 ] - [ -0.0019105600000000, 0.0043795400000000, 0.0009431800000000 ] - [ 0.0001917000000000, 0.0015041100000000, 0.0000132700000000 ] - [ -0.0001985100000000, 0.0005280600000000, 0.0001918300000000 ] - [ 0.0001743200000000, 0.0015050100000000, 0.0003853300000000 ] - [ -0.0001948800000000, 0.0025745800000000, 0.0012937400000000 ] - [ -0.0000400800000000, 0.0004961500000000, 0.0001915700000000 ] - [ -0.0002179500000000, 0.0025867900000000, -0.0009007300000000 ] - [ 0.0009527200000000, 0.0021598500000000, 0.0001529400000000 ] - [ -0.0000404300000000, 0.0004760200000000, 0.0001917300000000 ] - [ 0.0009308800000000, 0.0021581300000000, 0.0002467800000000 ] - [ -0.0043847000000000, 0.0256262000000000, -0.0071123700000000 ] - [ 0.0039997600000000, 0.0026619800000000, 0.0018498000000000 ] - [ 0.0022949800000000, 0.0025020300000000, 0.0013944600000000 ] - [ 0.0024682700000000, 0.0020786600000000, 0.0021800500000000 ] - [ 0.0030925900000000, 0.0023918400000000, 0.0011190800000000 ] - [ 0.0019987200000000, 0.0025170700000000, 0.0018176100000000 ] - [ 0.0020185000000000, 0.0069924900000000, 0.0081212500000000 ] - [ -0.0025157000000000, 0.0023733300000000, 0.0016395000000000 ] - [ -0.0057691100000000, 0.0024273400000000, 0.0019115400000000 ] - [ -0.0070574600000000, 0.0039216400000000, -0.0060145000000000 ] - [ -0.0024493500000000, 0.0023333800000000, 0.0014959600000000 ] - [ -0.0032035000000000, 0.0022943000000000, 0.0010605200000000 ] - [ -0.0044830200000000, 0.0031097000000000, -0.0001451900000000 ] - [ -0.0027438900000000, 0.0024254700000000, -0.0012184600000000 ] - [ -0.0006567500000000, 0.0072575200000000, -0.0017138200000000 ] - [ -0.0027271800000000, 0.0028507900000000, -0.0020451800000000 ] - [ -0.0027220400000000, 0.0024184900000000, -0.0013341200000000 ] - [ -0.0014904200000000, 0.0034188100000000, -0.0021926600000000 ] - [ 0.0005763500000000, 0.0110461900000000, 0.0003667000000000 ] - [ 0.0021515700000000, 0.0026636600000000, -0.0012829500000000 ] - [ 0.0032055200000000, 0.0031296800000000, -0.0010614100000000 ] - [ 0.0021780600000000, 0.0027873000000000, -0.0010810900000000 ] - [ 0.0024659700000000, 0.0025392400000000, -0.0014172300000000 ] - [ 0.0031925600000000, 0.0027052100000000, -0.0010785000000000 ] - [ 0.0047047900000000, 0.0024049800000000, -0.0010265600000000 ] - [ 0.0026248800000000, -0.0023808600000000, -0.0015305600000000 ] - [ 0.0008656800000000, -0.0017012000000000, -0.0026072100000000 ] - [ 0.0038832500000000, -0.0013938400000000, -0.0005448300000000 ] - [ 0.0026475700000000, -0.0023878600000000, -0.0014147000000000 ] - [ 0.0026409500000000, -0.0019659300000000, -0.0006978900000000 ] - [ -0.0021621700000000, -0.0016894700000000, -0.0016857300000000 ] - [ -0.0032190000000000, -0.0021418100000000, -0.0014652900000000 ] - [ -0.0047772700000000, 0.0061780100000000, -0.0030900500000000 ] - [ -0.0021766500000000, -0.0021148200000000, -0.0016640400000000 ] - [ -0.0029043400000000, -0.0022669000000000, -0.0013313800000000 ] - [ -0.0031872300000000, -0.0020294300000000, -0.0016692600000000 ] - [ 0.0014947700000000, -0.0076152300000000, -0.0002563900000000 ] - [ -0.0002452300000000, -0.0012366500000000, -0.0000993200000000 ] - [ -0.0002232600000000, -0.0012381500000000, -0.0003002200000000 ] - [ -0.0014923900000000, -0.0076152000000000, -0.0001169000000000 ] - [ -0.0003019900000000, -0.0012365100000000, 0.0000559100000000 ] - [ -0.0002822400000000, -0.0012383500000000, -0.0004562600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004645100000000, 0.0005259300000000, 0.0019439700000000 ] - [ -0.0010237700000000, -0.0001843500000000, 0.0005927700000000 ] - [ -0.0032319100000000, 0.0015360300000000, 0.0037707200000000 ] - [ -0.0015289000000000, -0.0001193900000000, -0.0009288000000000 ] - [ -0.0009282300000000, -0.0003001400000000, -0.0001089100000000 ] - [ -0.0011362400000000, -0.0003997100000000, -0.0012365000000000 ] - [ -0.0007860600000000, -0.0022943700000000, 0.0008817700000000 ] - [ 0.0010144400000000, -0.0002982800000000, 0.0002905800000000 ] - [ 0.0024956500000000, -0.0011470100000000, -0.0005562200000000 ] - [ 0.0021787700000000, 0.0017095700000000, -0.0014166100000000 ] - [ 0.0012267200000000, -0.0000390900000000, 0.0000453500000000 ] - [ 0.0006345100000000, -0.0005767400000000, 0.0000337800000000 ] - [ 0.0151888600000000, -0.0114366200000000, 0.0301615100000000 ] - [ -0.0016289100000000, -0.0004867100000000, 0.0006470700000000 ] - [ -0.0003675100000000, 0.0003748600000000, 0.0012079300000000 ] - [ 0.0017107200000000, -0.0023715700000000, -0.0050861400000000 ] - [ -0.0008796100000000, -0.0003615200000000, -0.0006708100000000 ] - [ -0.0019009800000000, -0.0000576200000000, -0.0012705200000000 ] - [ -0.0038733500000000, 0.0096489800000000, 0.0001675100000000 ] - [ -0.0007004200000000, -0.0000843100000000, -0.0001469600000000 ] - [ -0.0018825400000000, 0.0004014200000000, 0.0004167700000000 ] - [ -0.0022651800000000, -0.0030143600000000, -0.0049392900000000 ] - [ -0.0009581100000000, 0.0001120100000000, -0.0005019400000000 ] - [ -0.0001393100000000, 0.0005681400000000, -0.0016370900000000 ] - [ -0.0024956500000000, 0.0011470100000000, -0.0005562200000000 ] - [ -0.0010144400000000, 0.0002982800000000, 0.0002905800000000 ] - [ 0.0007860600000000, 0.0022943700000000, 0.0008817700000000 ] - [ -0.0006345100000000, 0.0005767400000000, 0.0000337800000000 ] - [ -0.0012267200000000, 0.0000390900000000, 0.0000453500000000 ] - [ -0.0021787700000000, -0.0017095700000000, -0.0014166100000000 ] - [ 0.0032319100000000, -0.0015360300000000, 0.0037707200000000 ] - [ 0.0010237700000000, 0.0001843500000000, 0.0005927700000000 ] - [ -0.0004645100000000, -0.0005259300000000, 0.0019439700000000 ] - [ 0.0011362400000000, 0.0003997100000000, -0.0012365000000000 ] - [ 0.0009282300000000, 0.0003001400000000, -0.0001089100000000 ] - [ 0.0015289000000000, 0.0001193900000000, -0.0009288000000000 ] - [ 0.0038733500000000, -0.0096489800000000, 0.0001675100000000 ] - [ 0.0018825400000000, -0.0004014200000000, 0.0004167700000000 ] - [ 0.0007004200000000, 0.0000843100000000, -0.0001469600000000 ] - [ 0.0022651800000000, 0.0030143600000000, -0.0049392900000000 ] - [ 0.0001393100000000, -0.0005681400000000, -0.0016370900000000 ] - [ 0.0009581100000000, -0.0001120100000000, -0.0005019400000000 ] - [ -0.0151888600000000, 0.0114366200000000, 0.0301615100000000 ] - [ 0.0003675100000000, -0.0003748600000000, 0.0012079300000000 ] - [ 0.0016289100000000, 0.0004867100000000, 0.0006470700000000 ] - [ -0.0017107200000000, 0.0023715700000000, -0.0050861400000000 ] - [ 0.0019009800000000, 0.0000576200000000, -0.0012705200000000 ] - [ 0.0008796100000000, 0.0003615200000000, -0.0006708100000000 ] - [ -0.0075302200000000, 0.0093013600000000, -0.0004732800000000 ] - [ -0.0030797000000000, -0.0023140900000000, 0.0008888200000000 ] - [ -0.0015254400000000, -0.0024482500000000, 0.0004581900000000 ] - [ -0.0015268500000000, -0.0025336800000000, 0.0043976700000000 ] - [ -0.0022375700000000, -0.0024298200000000, 0.0018553800000000 ] - [ -0.0027347800000000, -0.0023737000000000, 0.0019730100000000 ] - [ 0.0001487700000000, -0.0066473600000000, 0.0043460000000000 ] - [ 0.0045802600000000, -0.0024931800000000, 0.0018502800000000 ] - [ 0.0024207200000000, -0.0025878800000000, 0.0014662300000000 ] - [ -0.0007577500000000, -0.0001370600000000, 0.0077936300000000 ] - [ 0.0023907900000000, -0.0024796300000000, 0.0013395100000000 ] - [ 0.0029698100000000, -0.0023212300000000, 0.0012922200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0997961000000000 ] - [ 0.0000570400000000, 0.0000443800000000, -0.0008532800000000 ] - [ -0.0000570400000000, -0.0000443800000000, -0.0008532800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047570100000000 ] - [ -0.0001305900000000, 0.0004093600000000, 0.0003445500000000 ] - [ 0.0001305900000000, -0.0004093600000000, 0.0003445500000000 ] - [ -0.0000756500000000, -0.0007376000000000, -0.0019421400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000262800000000 ] - [ 0.0000756500000000, 0.0007376000000000, -0.0019421400000000 ] - [ -0.0003140300000000, -0.0001932000000000, 0.0010751100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004060000000000 ] - [ 0.0003140300000000, 0.0001932000000000, 0.0010751100000000 ] - [ -0.0006495200000000, -0.0010882700000000, 0.0003732000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001381900000000 ] - [ 0.0006495200000000, 0.0010882700000000, 0.0003732000000000 ] - [ 0.0003936900000000, 0.0000558100000000, 0.0009222100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002423700000000 ] - [ -0.0003936900000000, -0.0000558100000000, 0.0009222100000000 ] - [ 0.0075302200000000, -0.0093013600000000, -0.0004732800000000 ] - [ 0.0015254400000000, 0.0024482500000000, 0.0004581900000000 ] - [ 0.0030797000000000, 0.0023140900000000, 0.0008888200000000 ] - [ 0.0015268500000000, 0.0025336800000000, 0.0043976700000000 ] - [ 0.0027347800000000, 0.0023737000000000, 0.0019730100000000 ] - [ 0.0022375700000000, 0.0024298200000000, 0.0018553800000000 ] - [ -0.0001487700000000, 0.0066473600000000, 0.0043460000000000 ] - [ -0.0024207200000000, 0.0025878800000000, 0.0014662300000000 ] - [ -0.0045802600000000, 0.0024931800000000, 0.0018502800000000 ] - [ 0.0007577500000000, 0.0001370600000000, 0.0077936300000000 ] - [ -0.0029698100000000, 0.0023212300000000, 0.0012922200000000 ] - [ -0.0023907900000000, 0.0024796300000000, 0.0013395100000000 ] - [ -0.0029693200000000, 0.0025002100000000, -0.0016491400000000 ] - [ -0.0025344900000000, 0.0024636100000000, -0.0013443000000000 ] - [ -0.0008946800000000, 0.0086282300000000, -0.0016448200000000 ] - [ -0.0027949100000000, 0.0022704900000000, -0.0008117900000000 ] - [ -0.0026857200000000, 0.0023491500000000, -0.0013586300000000 ] - [ -0.0034271100000000, 0.0011580800000000, -0.0007561400000000 ] - [ 0.0041005600000000, -0.0060605900000000, -0.0041884100000000 ] - [ 0.0028056000000000, 0.0023147200000000, -0.0016637200000000 ] - [ 0.0020852400000000, 0.0021876900000000, -0.0022649100000000 ] - [ 0.0023292900000000, 0.0031819000000000, -0.0008186900000000 ] - [ 0.0027361900000000, 0.0024266900000000, -0.0011517900000000 ] - [ 0.0033271200000000, 0.0025765400000000, -0.0005120100000000 ] - [ 0.0008946800000000, -0.0086282300000000, -0.0016448200000000 ] - [ 0.0025344900000000, -0.0024636100000000, -0.0013443000000000 ] - [ 0.0029693200000000, -0.0025002100000000, -0.0016491400000000 ] - [ 0.0034271100000000, -0.0011580800000000, -0.0007561400000000 ] - [ 0.0026857200000000, -0.0023491500000000, -0.0013586300000000 ] - [ 0.0027949100000000, -0.0022704900000000, -0.0008117900000000 ] - [ -0.0020852400000000, -0.0021876900000000, -0.0022649100000000 ] - [ -0.0028056000000000, -0.0023147200000000, -0.0016637200000000 ] - [ -0.0041005600000000, 0.0060605900000000, -0.0041884100000000 ] - [ -0.0033271200000000, -0.0025765400000000, -0.0005120100000000 ] - [ -0.0027361900000000, -0.0024266900000000, -0.0011517900000000 ] - [ -0.0023292900000000, -0.0031819000000000, -0.0008186900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0169633700000000 ] - [ 0.0001940200000000, 0.0002480000000000, -0.0001174700000000 ] - [ -0.0001940200000000, -0.0002480000000000, -0.0001174700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0165768300000000 ] - [ -0.0002519800000000, 0.0000925400000000, -0.0001161000000000 ] - [ 0.0002519800000000, -0.0000925400000000, -0.0001161000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0025341100000000, -0.0009168000000000, -0.0015436300000000 ] - [ -0.0010424100000000, -0.0002006200000000, -0.0001875100000000 ] - [ 0.0011688800000000, -0.0019113200000000, -0.0033789000000000 ] - [ -0.0005374300000000, -0.0002682100000000, 0.0013386100000000 ] - [ -0.0011380100000000, -0.0000842200000000, 0.0005175600000000 ] - [ -0.0009268600000000, 0.0000130600000000, 0.0016498300000000 ] - [ 0.0028558500000000, 0.0019127400000000, -0.0004714200000000 ] - [ 0.0010510100000000, -0.0000862600000000, 0.0001170900000000 ] - [ -0.0004367900000000, 0.0007686400000000, 0.0009701200000000 ] - [ -0.0001138400000000, -0.0020978400000000, 0.0018274900000000 ] - [ 0.0008379100000000, -0.0003470500000000, 0.0003621500000000 ] - [ 0.0014338700000000, 0.0001916900000000, 0.0003709000000000 ] - [ -0.0167019800000000, 0.0102205900000000, -0.0302742400000000 ] - [ -0.0004334600000000, 0.0001029500000000, -0.0010603100000000 ] - [ -0.0017015700000000, -0.0007645900000000, -0.0016222400000000 ] - [ -0.0037812600000000, 0.0020302500000000, 0.0046974900000000 ] - [ -0.0011878500000000, -0.0000238200000000, 0.0002652900000000 ] - [ -0.0001580400000000, -0.0003298900000000, 0.0008660500000000 ] - [ 0.0019946400000000, -0.0090777800000000, -0.0008373400000000 ] - [ -0.0013674200000000, 0.0004717900000000, -0.0002623500000000 ] - [ -0.0001819600000000, -0.0000183500000000, -0.0008288500000000 ] - [ 0.0001908600000000, 0.0033613400000000, 0.0045587700000000 ] - [ -0.0011096300000000, 0.0002754300000000, 0.0000969400000000 ] - [ -0.0019304500000000, -0.0001839500000000, 0.0012395700000000 ] - [ 0.0004367900000000, -0.0007686400000000, 0.0009701200000000 ] - [ -0.0010510100000000, 0.0000862600000000, 0.0001170900000000 ] - [ -0.0028558500000000, -0.0019127400000000, -0.0004714200000000 ] - [ -0.0014338700000000, -0.0001916900000000, 0.0003709000000000 ] - [ -0.0008379100000000, 0.0003470500000000, 0.0003621500000000 ] - [ 0.0001138400000000, 0.0020978400000000, 0.0018274900000000 ] - [ -0.0011688800000000, 0.0019113200000000, -0.0033789000000000 ] - [ 0.0010424100000000, 0.0002006200000000, -0.0001875100000000 ] - [ 0.0025341100000000, 0.0009168000000000, -0.0015436300000000 ] - [ 0.0009268600000000, -0.0000130600000000, 0.0016498300000000 ] - [ 0.0011380100000000, 0.0000842200000000, 0.0005175600000000 ] - [ 0.0005374300000000, 0.0002682100000000, 0.0013386100000000 ] - [ -0.0019946400000000, 0.0090777800000000, -0.0008373400000000 ] - [ 0.0001819600000000, 0.0000183500000000, -0.0008288500000000 ] - [ 0.0013674200000000, -0.0004717900000000, -0.0002623500000000 ] - [ -0.0001908600000000, -0.0033613400000000, 0.0045587700000000 ] - [ 0.0019304500000000, 0.0001839500000000, 0.0012395700000000 ] - [ 0.0011096300000000, -0.0002754300000000, 0.0000969400000000 ] - [ 0.0167019800000000, -0.0102205900000000, -0.0302742400000000 ] - [ 0.0017015700000000, 0.0007645900000000, -0.0016222400000000 ] - [ 0.0004334600000000, -0.0001029500000000, -0.0010603100000000 ] - [ 0.0037812600000000, -0.0020302500000000, 0.0046974900000000 ] - [ 0.0001580400000000, 0.0003298900000000, 0.0008660500000000 ] - [ 0.0011878500000000, 0.0000238200000000, 0.0002652900000000 ] - [ 0.0021571400000000, -0.0141538500000000, 0.0032716500000000 ] - [ -0.0022871700000000, -0.0024960500000000, 0.0018598800000000 ] - [ -0.0038493800000000, -0.0023714300000000, 0.0022890600000000 ] - [ -0.0038467700000000, -0.0022794400000000, -0.0016624600000000 ] - [ -0.0031340400000000, -0.0023796400000000, 0.0008877200000000 ] - [ -0.0026377800000000, -0.0024449000000000, 0.0007676300000000 ] - [ 0.0052506200000000, 0.0018178400000000, -0.0016119000000000 ] - [ 0.0007762500000000, -0.0023249500000000, 0.0008910100000000 ] - [ 0.0029496900000000, -0.0022208300000000, 0.0012786600000000 ] - [ 0.0061260700000000, -0.0046791400000000, -0.0050408600000000 ] - [ 0.0029804400000000, -0.0023394500000000, 0.0014034100000000 ] - [ 0.0023965400000000, -0.0024896600000000, 0.0014547600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0992199300000000 ] - [ -0.0000775300000000, -0.0000445800000000, 0.0004572500000000 ] - [ 0.0000775300000000, 0.0000445800000000, 0.0004572500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051491700000000 ] - [ 0.0001104300000000, -0.0004121600000000, -0.0007467500000000 ] - [ -0.0001104300000000, 0.0004121600000000, -0.0007467500000000 ] - [ 0.0000952900000000, 0.0007467800000000, 0.0023480000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004106100000000 ] - [ -0.0000952900000000, -0.0007467800000000, 0.0023480000000000 ] - [ 0.0003363000000000, 0.0001938100000000, -0.0006785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000236200000000 ] - [ -0.0003363000000000, -0.0001938100000000, -0.0006785700000000 ] - [ 0.0006725100000000, 0.0010913500000000, 0.0000248600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002455000000000 ] - [ -0.0006725100000000, -0.0010913500000000, 0.0000248600000000 ] - [ -0.0003713800000000, -0.0000530200000000, -0.0005276600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001407500000000 ] - [ 0.0003713800000000, 0.0000530200000000, -0.0005276600000000 ] - [ -0.0021571400000000, 0.0141538500000000, 0.0032716500000000 ] - [ 0.0038493800000000, 0.0023714300000000, 0.0022890600000000 ] - [ 0.0022871700000000, 0.0024960500000000, 0.0018598800000000 ] - [ 0.0038467700000000, 0.0022794400000000, -0.0016624600000000 ] - [ 0.0026377800000000, 0.0024449000000000, 0.0007676300000000 ] - [ 0.0031340400000000, 0.0023796400000000, 0.0008877200000000 ] - [ -0.0052506200000000, -0.0018178400000000, -0.0016119000000000 ] - [ -0.0029496900000000, 0.0022208300000000, 0.0012786600000000 ] - [ -0.0007762500000000, 0.0023249500000000, 0.0008910100000000 ] - [ -0.0061260700000000, 0.0046791400000000, -0.0050408600000000 ] - [ -0.0023965400000000, 0.0024896600000000, 0.0014547600000000 ] - [ -0.0029804400000000, 0.0023394500000000, 0.0014034100000000 ] - [ -0.0024014900000000, 0.0023193800000000, -0.0010929700000000 ] - [ -0.0028362600000000, 0.0023424200000000, -0.0014042500000000 ] - [ -0.0044821600000000, -0.0038559500000000, -0.0010970500000000 ] - [ -0.0025714900000000, 0.0025498700000000, -0.0019355700000000 ] - [ -0.0026843600000000, 0.0024573800000000, -0.0013906700000000 ] - [ -0.0019409400000000, 0.0036443000000000, -0.0019949500000000 ] - [ 0.0012675800000000, 0.0108830700000000, 0.0014657900000000 ] - [ 0.0025635900000000, 0.0024921000000000, -0.0010841400000000 ] - [ 0.0032844100000000, 0.0026313700000000, -0.0004773300000000 ] - [ 0.0030420800000000, 0.0016188700000000, -0.0019279700000000 ] - [ 0.0026332200000000, 0.0023797800000000, -0.0015980100000000 ] - [ 0.0020394600000000, 0.0022413400000000, -0.0022340100000000 ] - [ 0.0044821600000000, 0.0038559500000000, -0.0010970500000000 ] - [ 0.0028362600000000, -0.0023424200000000, -0.0014042500000000 ] - [ 0.0024014900000000, -0.0023193800000000, -0.0010929700000000 ] - [ 0.0019409400000000, -0.0036443000000000, -0.0019949500000000 ] - [ 0.0026843600000000, -0.0024573800000000, -0.0013906700000000 ] - [ 0.0025714900000000, -0.0025498700000000, -0.0019355700000000 ] - [ -0.0032844100000000, -0.0026313700000000, -0.0004773300000000 ] - [ -0.0025635900000000, -0.0024921000000000, -0.0010841400000000 ] - [ -0.0012675800000000, -0.0108830700000000, 0.0014657900000000 ] - [ -0.0020394600000000, -0.0022413400000000, -0.0022340100000000 ] - [ -0.0026332200000000, -0.0023797800000000, -0.0015980100000000 ] - [ -0.0030420800000000, -0.0016188700000000, -0.0019279700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0169680200000000 ] - [ -0.0002161500000000, -0.0002492400000000, -0.0002835300000000 ] - [ 0.0002161500000000, 0.0002492400000000, -0.0002835300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0173553300000000 ] - [ 0.0002326700000000, -0.0000936400000000, -0.0002824000000000 ] - [ -0.0002326700000000, 0.0000936400000000, -0.0002824000000000 ]