# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a95e60b2-a76b-4353-9cef-1a564d0c640c/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 Sm(HO)3 / P2_1/m (11) / materials id 625409](https://mdr.nims.go.jp/datasets/01cd0ee6-d2be-4f05-8f34-50a96e080bef) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.314972060000000, 0.000000000000000, -0.033288850000000 ] # a - [ 0.000000000000000, 3.608762620000000, 0.000000000000000 ] # b - [ -3.128725800000000, 0.000000000000000, 5.485402360000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.833326960000000, 0.250000000000000, 0.666661120000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.166673040000000, 0.750000000000000, 0.333338880000000 ] mass: 150.360000 - symbol: H # 3 coordinates: [ 0.777011210000000, 0.250000000000000, 0.143694860000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.356295300000000, 0.250000000000000, 0.133302780000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.366690470000000, 0.250000000000000, 0.723026410000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.222988790000000, 0.750000000000000, 0.856305140000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.643704700000000, 0.750000000000000, 0.866697220000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.633309530000000, 0.750000000000000, 0.276973590000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.891464100000000, 0.250000000000000, 0.081813020000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.418185180000000, 0.250000000000000, 0.309642630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.190354770000000, 0.250000000000000, 0.608549800000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.108535900000000, 0.750000000000000, 0.918186980000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.581814820000000, 0.750000000000000, 0.690357370000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.809645230000000, 0.750000000000000, 0.391450200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.158831382314666, 0.000000000000000, 0.090593143598961 ] # a* - [ 0.000000000000000, 0.277103291432341, 0.000000000000000 ] # b* - [ 0.000963888100483, 0.000000000000000, 0.182851808443874 ] # c*unit_cell: lattice: - [ 6.314972060000000, 0.000000000000000, -0.033288850000000 ] # a - [ 0.000000000000000, 3.608762620000000, 0.000000000000000 ] # b - [ -3.128725800000000, 0.000000000000000, 5.485402360000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.833326960000000, 0.250000000000000, 0.666661120000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.166673040000000, 0.750000000000000, 0.333338880000000 ] mass: 150.360000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.777011210000000, 0.250000000000000, 0.143694860000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.356295300000000, 0.250000000000000, 0.133302780000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.366690470000000, 0.250000000000000, 0.723026410000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.222988790000000, 0.750000000000000, 0.856305140000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.643704700000000, 0.750000000000000, 0.866697220000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.633309530000000, 0.750000000000000, 0.276973590000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.891464100000000, 0.250000000000000, 0.081813020000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.418185180000000, 0.250000000000000, 0.309642630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.190354770000000, 0.250000000000000, 0.608549800000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.108535900000000, 0.750000000000000, 0.918186980000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.581814820000000, 0.750000000000000, 0.690357370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.809645230000000, 0.750000000000000, 0.391450200000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.629944119999999, 0.000000000000000, -0.066577700000000 ] # a - [ 0.000000000000000, 7.217525240000000, 0.000000000000000 ] # b - [ -6.257451600000000, 0.000000000000000, 10.970804720000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.416663480000000, 0.125000000000000, 0.333330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.916663480000000, 0.125000000000000, 0.333330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.416663480000000, 0.625000000000000, 0.333330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.916663480000000, 0.625000000000000, 0.333330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.416663480000000, 0.125000000000000, 0.833330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.916663480000000, 0.125000000000000, 0.833330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.416663480000000, 0.625000000000000, 0.833330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 8 coordinates: [ 0.916663480000000, 0.625000000000000, 0.833330560000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 9 coordinates: [ 0.083336520000000, 0.375000000000000, 0.166669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.583336520000000, 0.375000000000000, 0.166669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.083336520000000, 0.875000000000000, 0.166669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.583336520000000, 0.875000000000000, 0.166669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.083336520000000, 0.375000000000000, 0.666669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 14 coordinates: [ 0.583336520000000, 0.375000000000000, 0.666669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 15 coordinates: [ 0.083336520000000, 0.875000000000000, 0.666669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 16 coordinates: [ 0.583336520000000, 0.875000000000000, 0.666669440000000 ] mass: 150.360000 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.388505605000000, 0.125000000000000, 0.071847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.888505605000000, 0.125000000000000, 0.071847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.388505605000000, 0.625000000000000, 0.071847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.888505605000000, 0.625000000000000, 0.071847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.388505605000000, 0.125000000000000, 0.571847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.888505605000000, 0.125000000000000, 0.571847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.388505605000000, 0.625000000000000, 0.571847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.888505605000000, 0.625000000000000, 0.571847430000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.178147650000000, 0.125000000000000, 0.066651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.678147650000000, 0.125000000000000, 0.066651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.178147650000000, 0.625000000000000, 0.066651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.678147650000000, 0.625000000000000, 0.066651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.178147650000000, 0.125000000000000, 0.566651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.678147650000000, 0.125000000000000, 0.566651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.178147650000000, 0.625000000000000, 0.566651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.678147650000000, 0.625000000000000, 0.566651390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.183345235000000, 0.125000000000000, 0.361513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.683345235000000, 0.125000000000000, 0.361513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.183345235000000, 0.625000000000000, 0.361513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.683345235000000, 0.625000000000000, 0.361513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.183345235000000, 0.125000000000000, 0.861513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.683345235000000, 0.125000000000000, 0.861513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.183345235000000, 0.625000000000000, 0.861513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.683345235000000, 0.625000000000000, 0.861513205000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.111494395000000, 0.375000000000000, 0.428152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.611494395000000, 0.375000000000000, 0.428152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.111494395000000, 0.875000000000000, 0.428152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.611494395000000, 0.875000000000000, 0.428152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.111494395000000, 0.375000000000000, 0.928152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.611494395000000, 0.375000000000000, 0.928152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.111494395000000, 0.875000000000000, 0.928152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.611494395000000, 0.875000000000000, 0.928152570000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.321852350000000, 0.375000000000000, 0.433348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.821852350000000, 0.375000000000000, 0.433348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.321852350000000, 0.875000000000000, 0.433348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.821852350000000, 0.875000000000000, 0.433348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.321852350000000, 0.375000000000000, 0.933348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.821852350000000, 0.375000000000000, 0.933348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.321852350000000, 0.875000000000000, 0.933348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.821852350000000, 0.875000000000000, 0.933348610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.316654765000000, 0.375000000000000, 0.138486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.816654765000000, 0.375000000000000, 0.138486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.316654765000000, 0.875000000000000, 0.138486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.816654765000000, 0.875000000000000, 0.138486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.316654765000000, 0.375000000000000, 0.638486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.816654765000000, 0.375000000000000, 0.638486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.316654765000000, 0.875000000000000, 0.638486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.816654765000000, 0.875000000000000, 0.638486795000000 ] mass: 1.007940 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.445732050000000, 0.125000000000000, 0.040906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.945732050000000, 0.125000000000000, 0.040906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.445732050000000, 0.625000000000000, 0.040906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.945732050000000, 0.625000000000000, 0.040906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.445732050000000, 0.125000000000000, 0.540906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.945732050000000, 0.125000000000000, 0.540906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.445732050000000, 0.625000000000000, 0.540906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.945732050000000, 0.625000000000000, 0.540906510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.209092590000000, 0.125000000000000, 0.154821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.709092590000000, 0.125000000000000, 0.154821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.209092590000000, 0.625000000000000, 0.154821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.709092590000000, 0.625000000000000, 0.154821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.209092590000000, 0.125000000000000, 0.654821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.709092590000000, 0.125000000000000, 0.654821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.209092590000000, 0.625000000000000, 0.654821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.709092590000000, 0.625000000000000, 0.654821315000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.095177385000000, 0.125000000000000, 0.304274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.595177385000000, 0.125000000000000, 0.304274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.095177385000000, 0.625000000000000, 0.304274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.595177385000000, 0.625000000000000, 0.304274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.095177385000000, 0.125000000000000, 0.804274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.595177385000000, 0.125000000000000, 0.804274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.095177385000000, 0.625000000000000, 0.804274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.595177385000000, 0.625000000000000, 0.804274900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.054267950000000, 0.375000000000000, 0.459093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.554267950000000, 0.375000000000000, 0.459093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.054267950000000, 0.875000000000000, 0.459093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.554267950000000, 0.875000000000000, 0.459093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.054267950000000, 0.375000000000000, 0.959093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.554267950000000, 0.375000000000000, 0.959093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.054267950000000, 0.875000000000000, 0.959093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.554267950000000, 0.875000000000000, 0.959093490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.290907410000000, 0.375000000000000, 0.345178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.790907410000000, 0.375000000000000, 0.345178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.290907410000000, 0.875000000000000, 0.345178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.790907410000000, 0.875000000000000, 0.345178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.290907410000000, 0.375000000000000, 0.845178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.790907410000000, 0.375000000000000, 0.845178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.290907410000000, 0.875000000000000, 0.845178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.790907410000000, 0.875000000000000, 0.845178685000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.404822615000000, 0.375000000000000, 0.195725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.904822615000000, 0.375000000000000, 0.195725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.404822615000000, 0.875000000000000, 0.195725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.904822615000000, 0.875000000000000, 0.195725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.404822615000000, 0.375000000000000, 0.695725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.904822615000000, 0.375000000000000, 0.695725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.404822615000000, 0.875000000000000, 0.695725100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.904822615000000, 0.875000000000000, 0.695725100000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Sm) - [ 3.528219400000000, 0.000000000000000, -0.016085730000000 ] - [ 0.000000000000000, 3.945796570000001, 0.000000000000000 ] - [ 0.016138360000000, 0.000000000000000, 3.528178990000000 ]- # 2 (Sm) - [ 3.528219400000000, 0.000000000000000, -0.016085730000000 ] - [ 0.000000000000000, 3.945796570000001, 0.000000000000000 ] - [ 0.016138360000000, 0.000000000000000, 3.528178990000000 ]- # 3 (H) - [ 0.274817200000000, 0.000000000000000, -0.045509290000000 ] - [ 0.000000000000000, 0.523315810000000, 0.000000000000000 ] - [ -0.094201660000000, 0.000000000000000, 0.435629220000000 ]- # 4 (H) - [ 0.334943680000000, 0.000000000000000, 0.128899420000000 ] - [ 0.000000000000000, 0.523313210000000, 0.000000000000000 ] - [ 0.080212530000000, 0.000000000000000, 0.375542830000000 ]- # 5 (H) - [ 0.455927330000000, 0.000000000000000, -0.010398980000000 ] - [ 0.000000000000000, 0.523238450000000, 0.000000000000000 ] - [ -0.059077550000000, 0.000000000000000, 0.254480490000000 ]- # 6 (H) - [ 0.274817200000000, 0.000000000000000, -0.045509290000000 ] - [ 0.000000000000000, 0.523315810000000, 0.000000000000000 ] - [ -0.094201660000000, 0.000000000000000, 0.435629220000000 ]- # 7 (H) - [ 0.334943680000000, 0.000000000000000, 0.128899420000000 ] - [ 0.000000000000000, 0.523313210000000, 0.000000000000000 ] - [ 0.080212530000000, 0.000000000000000, 0.375542830000000 ]- # 8 (H) - [ 0.455927330000000, 0.000000000000000, -0.010398980000000 ] - [ 0.000000000000000, 0.523238450000000, 0.000000000000000 ] - [ -0.059077550000000, 0.000000000000000, 0.254480490000000 ]- # 9 (O) - [ -1.148260410000000, 0.000000000000000, -0.065598820000000 ] - [ 0.000000000000000, -1.838582520000000, 0.000000000000000 ] - [ -0.027696100000000, 0.000000000000000, -1.914302350000000 ]- # 10 (O) - [ -1.763235020000000, 0.000000000000000, -0.327416020000000 ] - [ 0.000000000000000, -1.838540210000000, 0.000000000000000 ] - [ -0.289416120000000, 0.000000000000000, -1.299390310000000 ]- # 11 (O) - [ -1.682412200000000, 0.000000000000000, 0.336109430000000 ] - [ 0.000000000000000, -1.838541310000000, 0.000000000000000 ] - [ 0.374040560000000, 0.000000000000000, -1.380138860000000 ]- # 12 (O) - [ -1.148260410000000, 0.000000000000000, -0.065598820000000 ] - [ 0.000000000000000, -1.838582520000001, 0.000000000000000 ] - [ -0.027696100000000, 0.000000000000000, -1.914302350000000 ]- # 13 (O) - [ -1.763235020000000, 0.000000000000000, -0.327416020000000 ] - [ 0.000000000000000, -1.838540210000000, 0.000000000000000 ] - [ -0.289416120000000, 0.000000000000000, -1.299390310000000 ]- # 14 (O) - [ -1.682412200000000, 0.000000000000000, 0.336109430000000 ] - [ 0.000000000000000, -1.838541310000001, 0.000000000000000 ] - [ 0.374040560000000, 0.000000000000000, -1.380138860000000 ]dielectric_constant: - [ 3.385275190000000, 0.000000000000000, 0.000003360000000 ] - [ 0.000000000000000, 3.666367650000000, 0.000000000000000 ] - [ 0.000003130000000, 0.000000000000000, 3.385279770000000 ]displacements:- atom: 1 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ -0.1404748700000000, 0.0000000000000000, 0.0008216500000000 ] - [ 0.0106305800000000, 0.0000000000000000, -0.0002520400000000 ] - [ -0.0269876000000000, 0.0000000000000000, 0.0001472800000000 ] - [ 0.0080928000000000, 0.0000000000000000, -0.0001194900000000 ] - [ 0.0011290100000000, 0.0000000000000000, -0.0052583800000000 ] - [ 0.0015513900000000, 0.0000000000000000, 0.0054852700000000 ] - [ 0.0006234400000000, 0.0000000000000000, -0.0041923200000000 ] - [ 0.0008230700000000, 0.0000000000000000, 0.0043037800000000 ] - [ 0.0102189700000000, -0.0070208000000000, 0.0092254700000000 ] - [ 0.0079523000000000, 0.0096349900000000, -0.0106937800000000 ] - [ 0.0102189700000000, 0.0070208000000000, 0.0092254700000000 ] - [ 0.0079523000000000, -0.0096349900000000, -0.0106937800000000 ] - [ 0.0013421800000000, 0.0000044000000000, -0.0000126500000000 ] - [ -0.0081418200000000, -0.0025166000000000, 0.0012507000000000 ] - [ 0.0013421800000000, -0.0000044000000000, -0.0000126500000000 ] - [ -0.0081418200000000, 0.0025166000000000, 0.0012507000000000 ] - [ -0.0015645000000000, 0.0000000000000000, -0.0034394700000000 ] - [ 0.0003034100000000, 0.0000000000000000, -0.0001296000000000 ] - [ -0.0001877900000000, 0.0000000000000000, -0.0006720700000000 ] - [ 0.0003667300000000, 0.0000000000000000, -0.0000048800000000 ] - [ 0.0011117500000000, 0.0000000000000000, -0.0046740700000000 ] - [ 0.0001216900000000, 0.0000000000000000, 0.0010916700000000 ] - [ 0.0003801600000000, 0.0000000000000000, -0.0017196300000000 ] - [ -0.0000746000000000, 0.0000000000000000, 0.0005113800000000 ] - [ 0.0000872600000000, 0.0000000000000000, -0.0013598200000000 ] - [ 0.0000696900000000, 0.0000000000000000, -0.0003373300000000 ] - [ -0.0004524800000000, 0.0000000000000000, -0.0007817600000000 ] - [ 0.0005084500000000, 0.0000000000000000, -0.0004103600000000 ] - [ 0.0008879900000000, 0.0000000000000000, -0.0005926500000000 ] - [ 0.0015223800000000, 0.0000000000000000, 0.0036049800000000 ] - [ 0.0005666100000000, 0.0000000000000000, -0.0005522700000000 ] - [ 0.0009662600000000, 0.0000000000000000, 0.0009570100000000 ] - [ 0.0059322500000000, 0.0000000000000000, -0.0024690200000000 ] - [ 0.0035278800000000, 0.0000000000000000, -0.0021104700000000 ] - [ 0.0017208600000000, 0.0000000000000000, -0.0007565400000000 ] - [ 0.0006696300000000, 0.0000000000000000, -0.0004179300000000 ] - [ -0.0010604200000000, 0.0000000000000000, -0.0003159900000000 ] - [ -0.0001008300000000, 0.0000000000000000, 0.0000709400000000 ] - [ -0.0007785500000000, 0.0000000000000000, -0.0004691800000000 ] - [ -0.0000138800000000, 0.0000000000000000, -0.0002249200000000 ] - [ 0.0011165900000000, -0.0003462000000000, -0.0006898900000000 ] - [ 0.0048584300000000, 0.0082062600000000, 0.0048325200000000 ] - [ 0.0011165900000000, 0.0003462000000000, -0.0006898900000000 ] - [ 0.0048584300000000, -0.0082062600000000, 0.0048325200000000 ] - [ -0.0003234700000000, -0.0003758900000000, 0.0004932000000000 ] - [ 0.0004001800000000, -0.0000144600000000, 0.0000120800000000 ] - [ -0.0003234700000000, 0.0003758900000000, 0.0004932000000000 ] - [ 0.0004001800000000, 0.0000144600000000, 0.0000120800000000 ] - [ 0.0017447100000000, -0.0049981100000000, -0.0027829700000000 ] - [ 0.0009409700000000, 0.0006113000000000, 0.0013401800000000 ] - [ 0.0017447100000000, 0.0049981100000000, -0.0027829700000000 ] - [ 0.0009409700000000, -0.0006113000000000, 0.0013401800000000 ] - [ -0.0006755700000000, 0.0001151900000000, -0.0003492500000000 ] - [ 0.0003734700000000, -0.0000834600000000, 0.0006413400000000 ] - [ -0.0006755700000000, -0.0001151900000000, -0.0003492500000000 ] - [ 0.0003734700000000, 0.0000834600000000, 0.0006413400000000 ] - [ -0.0031915300000000, -0.0031468200000000, 0.0035885800000000 ] - [ 0.0010372600000000, 0.0000979600000000, 0.0002478700000000 ] - [ -0.0031915300000000, 0.0031468200000000, 0.0035885800000000 ] - [ 0.0010372600000000, -0.0000979600000000, 0.0002478700000000 ] - [ 0.0011453100000000, -0.0002310600000000, -0.0002816700000000 ] - [ 0.0006177800000000, 0.0002389800000000, 0.0009269400000000 ] - [ 0.0011453100000000, 0.0002310600000000, -0.0002816700000000 ] - [ 0.0006177800000000, -0.0002389800000000, 0.0009269400000000 ] - [ -0.0001130100000000, 0.0000000000000000, 0.0053558800000000 ] - [ -0.0020779000000000, 0.0000000000000000, -0.0023989800000000 ] - [ 0.0003789200000000, 0.0000000000000000, 0.0029011200000000 ] - [ -0.0015068100000000, 0.0000000000000000, -0.0024399700000000 ] - [ 0.0148053200000000, 0.0000000000000000, 0.0016893200000000 ] - [ -0.0020692600000000, 0.0000000000000000, -0.0013708200000000 ] - [ 0.0052993600000000, 0.0000000000000000, 0.0032452300000000 ] - [ -0.0015076000000000, 0.0000000000000000, -0.0009652200000000 ] - [ 0.0118160200000000, 0.0000000000000000, 0.0062460200000000 ] - [ -0.0040280300000000, 0.0000000000000000, 0.0014524800000000 ] - [ 0.0048872500000000, 0.0000000000000000, -0.0015545800000000 ] - [ -0.0036064300000000, 0.0000000000000000, 0.0002459900000000 ] - [ -0.0008854900000000, 0.0000000000000000, 0.0011749400000000 ] - [ 0.0010352300000000, 0.0000000000000000, -0.0028489900000000 ] - [ -0.0005899200000000, 0.0000000000000000, 0.0010870900000000 ] - [ 0.0004320300000000, 0.0000000000000000, -0.0030811400000000 ] - [ -0.0063587600000000, 0.0000000000000000, 0.0007941200000000 ] - [ 0.0187530700000000, 0.0000000000000000, 0.0070655000000000 ] - [ -0.0045616700000000, 0.0000000000000000, 0.0003859600000000 ] - [ 0.0012204900000000, 0.0000000000000000, 0.0017214700000000 ] - [ 0.0009933100000000, 0.0000000000000000, -0.0005711600000000 ] - [ 0.0005515600000000, 0.0000000000000000, 0.0017633200000000 ] - [ 0.0009860400000000, 0.0000000000000000, -0.0001943900000000 ] - [ 0.0000224900000000, 0.0000000000000000, 0.0012601400000000 ] - [ -0.0021965300000000, 0.0003130900000000, 0.0005755600000000 ] - [ 0.0144088400000000, -0.0013409300000000, -0.0013975600000000 ] - [ -0.0021965300000000, -0.0003130900000000, 0.0005755600000000 ] - [ 0.0144088400000000, 0.0013409300000000, -0.0013975600000000 ] - [ -0.0003051100000000, 0.0014762500000000, -0.0033143400000000 ] - [ -0.0007680500000000, -0.0000692400000000, 0.0024300300000000 ] - [ -0.0003051100000000, -0.0014762500000000, -0.0033143400000000 ] - [ -0.0007680500000000, 0.0000692400000000, 0.0024300300000000 ] - [ 0.0161188500000000, -0.0021588000000000, -0.0034266500000000 ] - [ -0.0058672600000000, -0.0022519900000000, -0.0007537200000000 ] - [ 0.0161188500000000, 0.0021588000000000, -0.0034266500000000 ] - [ -0.0058672600000000, 0.0022519900000000, -0.0007537200000000 ] - [ 0.0004500500000000, -0.0001194400000000, 0.0010427100000000 ] - [ -0.0005406800000000, -0.0000511000000000, -0.0013900900000000 ] - [ 0.0004500500000000, 0.0001194400000000, 0.0010427100000000 ] - [ -0.0005406800000000, 0.0000511000000000, -0.0013900900000000 ] - [ 0.0134792300000000, 0.0040211500000000, -0.0048484600000000 ] - [ -0.0042236800000000, 0.0001174100000000, -0.0002209900000000 ] - [ 0.0134792300000000, -0.0040211500000000, -0.0048484600000000 ] - [ -0.0042236800000000, -0.0001174100000000, -0.0002209900000000 ] - [ -0.0011273000000000, 0.0007683500000000, 0.0022325500000000 ] - [ -0.0007310900000000, -0.0002002200000000, -0.0020262400000000 ] - [ -0.0011273000000000, -0.0007683500000000, 0.0022325500000000 ] - [ -0.0007310900000000, 0.0002002200000000, -0.0020262400000000 ]- atom: 1 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ 0.1397532100000000, 0.0000000000000000, -0.0006471800000000 ] - [ -0.0105943000000000, 0.0000000000000000, 0.0002891700000000 ] - [ 0.0270836300000000, 0.0000000000000000, -0.0001388900000000 ] - [ -0.0080362000000000, 0.0000000000000000, 0.0001502900000000 ] - [ -0.0010732800000000, 0.0000000000000000, 0.0052769400000000 ] - [ -0.0015081900000000, 0.0000000000000000, -0.0054515600000000 ] - [ -0.0005749300000000, 0.0000000000000000, 0.0042254100000000 ] - [ -0.0007849400000000, 0.0000000000000000, -0.0042836900000000 ] - [ -0.0102879000000000, 0.0070963500000000, -0.0093305000000000 ] - [ -0.0080101700000000, -0.0095088000000000, 0.0105550200000000 ] - [ -0.0102879000000000, -0.0070963500000000, -0.0093305000000000 ] - [ -0.0080101700000000, 0.0095088000000000, 0.0105550200000000 ] - [ -0.0013895600000000, 0.0000041800000000, 0.0000019200000000 ] - [ 0.0080959500000000, 0.0025112900000000, -0.0013376000000000 ] - [ -0.0013895600000000, -0.0000041800000000, 0.0000019200000000 ] - [ 0.0080959500000000, -0.0025112900000000, -0.0013376000000000 ] - [ 0.0012600100000000, 0.0000000000000000, 0.0033350700000000 ] - [ -0.0005909300000000, 0.0000000000000000, 0.0000198400000000 ] - [ -0.0001043000000000, 0.0000000000000000, 0.0005871000000000 ] - [ -0.0006489600000000, 0.0000000000000000, -0.0001037200000000 ] - [ -0.0013948800000000, 0.0000000000000000, 0.0046544800000000 ] - [ -0.0004062400000000, 0.0000000000000000, -0.0011896700000000 ] - [ -0.0006717000000000, 0.0000000000000000, 0.0016188800000000 ] - [ -0.0002103600000000, 0.0000000000000000, -0.0006155600000000 ] - [ 0.0001616400000000, 0.0000000000000000, 0.0006783600000000 ] - [ 0.0002342700000000, 0.0000000000000000, -0.0003103900000000 ] - [ 0.0007681800000000, 0.0000000000000000, 0.0001300000000000 ] - [ -0.0001999800000000, 0.0000000000000000, -0.0002516000000000 ] - [ -0.0005792000000000, 0.0000000000000000, -0.0000521800000000 ] - [ -0.0012275900000000, 0.0000000000000000, -0.0042323400000000 ] - [ -0.0002559100000000, 0.0000000000000000, -0.0000957800000000 ] - [ -0.0006687100000000, 0.0000000000000000, -0.0016247400000000 ] - [ -0.0066828400000000, 0.0000000000000000, 0.0018276700000000 ] - [ -0.0040006600000000, 0.0000000000000000, 0.0013366000000000 ] - [ -0.0023805100000000, 0.0000000000000000, 0.0000714200000000 ] - [ -0.0013452600000000, 0.0000000000000000, -0.0002590100000000 ] - [ 0.0003846900000000, 0.0000000000000000, -0.0003738700000000 ] - [ -0.0005738400000000, 0.0000000000000000, -0.0007594600000000 ] - [ 0.0001127600000000, 0.0000000000000000, -0.0002101200000000 ] - [ -0.0006532100000000, 0.0000000000000000, -0.0004610000000000 ] - [ -0.0008369500000000, 0.0003535700000000, 0.0008005800000000 ] - [ -0.0045420400000000, -0.0081022900000000, -0.0046742800000000 ] - [ -0.0008369500000000, -0.0003535700000000, 0.0008005800000000 ] - [ -0.0045420400000000, 0.0081022900000000, -0.0046742800000000 ] - [ 0.0006074300000000, 0.0003781500000000, -0.0003830200000000 ] - [ -0.0001211800000000, 0.0000148800000000, 0.0000932300000000 ] - [ 0.0006074300000000, -0.0003781500000000, -0.0003830200000000 ] - [ -0.0001211800000000, -0.0000148800000000, 0.0000932300000000 ] - [ -0.0020494600000000, 0.0050522100000000, 0.0034851800000000 ] - [ -0.0012445400000000, -0.0006047600000000, -0.0006805100000000 ] - [ -0.0020494600000000, -0.0050522100000000, 0.0034851800000000 ] - [ -0.0012445400000000, 0.0006047600000000, -0.0006805100000000 ] - [ 0.0003641000000000, -0.0001115900000000, 0.0010091700000000 ] - [ -0.0006814400000000, 0.0000826200000000, 0.0000116600000000 ] - [ 0.0003641000000000, 0.0001115900000000, 0.0010091700000000 ] - [ -0.0006814400000000, -0.0000826200000000, 0.0000116600000000 ] - [ 0.0038701600000000, 0.0031098500000000, -0.0028850000000000 ] - [ -0.0003667200000000, -0.0000974100000000, 0.0004350900000000 ] - [ 0.0038701600000000, -0.0031098500000000, -0.0028850000000000 ] - [ -0.0003667200000000, 0.0000974100000000, 0.0004350900000000 ] - [ -0.0004738500000000, 0.0002312600000000, 0.0009684200000000 ] - [ 0.0000476500000000, -0.0002341100000000, -0.0002401200000000 ] - [ -0.0004738500000000, -0.0002312600000000, 0.0009684200000000 ] - [ 0.0000476500000000, 0.0002341100000000, -0.0002401200000000 ] - [ -0.0001684800000000, 0.0000000000000000, -0.0053224900000000 ] - [ 0.0017868300000000, 0.0000000000000000, 0.0024147600000000 ] - [ -0.0006284600000000, 0.0000000000000000, -0.0029132300000000 ] - [ 0.0012118000000000, 0.0000000000000000, 0.0024542900000000 ] - [ -0.0152499600000000, 0.0000000000000000, -0.0014608900000000 ] - [ 0.0017689500000000, 0.0000000000000000, 0.0013569000000000 ] - [ -0.0055926800000000, 0.0000000000000000, -0.0032462000000000 ] - [ 0.0012106200000000, 0.0000000000000000, 0.0009608100000000 ] - [ -0.0120415500000000, 0.0000000000000000, -0.0061476200000000 ] - [ 0.0041080400000000, 0.0000000000000000, -0.0009138600000000 ] - [ -0.0048432800000000, 0.0000000000000000, 0.0020986100000000 ] - [ 0.0036863600000000, 0.0000000000000000, 0.0003103000000000 ] - [ 0.0009629400000000, 0.0000000000000000, -0.0006469100000000 ] - [ -0.0009378400000000, 0.0000000000000000, 0.0033925900000000 ] - [ 0.0006664700000000, 0.0000000000000000, -0.0005553100000000 ] - [ -0.0003386900000000, 0.0000000000000000, 0.0036591300000000 ] - [ 0.0072849100000000, 0.0000000000000000, 0.0002409900000000 ] - [ -0.0162091100000000, 0.0000000000000000, -0.0060661100000000 ] - [ 0.0054249000000000, 0.0000000000000000, 0.0006472500000000 ] - [ -0.0003023600000000, 0.0000000000000000, -0.0006991800000000 ] - [ -0.0000994400000000, 0.0000000000000000, 0.0016114000000000 ] - [ 0.0003380900000000, 0.0000000000000000, -0.0007071700000000 ] - [ -0.0001121400000000, 0.0000000000000000, 0.0012227400000000 ] - [ 0.0008508400000000, 0.0000000000000000, -0.0002159800000000 ] - [ 0.0024959900000000, -0.0003211000000000, -0.0005928900000000 ] - [ -0.0139738100000000, 0.0015575500000000, 0.0015697300000000 ] - [ 0.0024959900000000, 0.0003211000000000, -0.0005928900000000 ] - [ -0.0139738100000000, -0.0015575500000000, 0.0015697300000000 ] - [ 0.0005947800000000, -0.0014781400000000, 0.0033157900000000 ] - [ 0.0010702300000000, 0.0000694500000000, -0.0024245800000000 ] - [ 0.0005947800000000, 0.0014781400000000, 0.0033157900000000 ] - [ 0.0010702300000000, -0.0000694500000000, -0.0024245800000000 ] - [ -0.0167505000000000, 0.0028085900000000, 0.0029138000000000 ] - [ 0.0057634600000000, 0.0022309900000000, 0.0002197300000000 ] - [ -0.0167505000000000, -0.0028085900000000, 0.0029138000000000 ] - [ 0.0057634600000000, -0.0022309900000000, 0.0002197300000000 ] - [ -0.0005337500000000, 0.0001174300000000, -0.0015887600000000 ] - [ 0.0004642100000000, 0.0000499500000000, 0.0008556400000000 ] - [ -0.0005337500000000, -0.0001174300000000, -0.0015887600000000 ] - [ 0.0004642100000000, -0.0000499500000000, 0.0008556400000000 ] - [ -0.0142281800000000, -0.0038396500000000, 0.0036848500000000 ] - [ 0.0033435300000000, -0.0001224100000000, -0.0008091900000000 ] - [ -0.0142281800000000, 0.0038396500000000, 0.0036848500000000 ] - [ 0.0033435300000000, 0.0001224100000000, -0.0008091900000000 ] - [ 0.0002369000000000, -0.0007609700000000, -0.0032645300000000 ] - [ -0.0001484300000000, 0.0001971900000000, 0.0009835300000000 ] - [ 0.0002369000000000, 0.0007609700000000, -0.0032645300000000 ] - [ -0.0001484300000000, -0.0001971900000000, 0.0009835300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000232200000000, -0.1647576900000000, 0.0000136000000000 ] - [ 0.0000182300000000, -0.0008181000000000, 0.0000160000000000 ] - [ 0.0000238400000000, 0.0689166800000000, 0.0000152200000000 ] - [ 0.0000225300000000, 0.0008101300000000, 0.0000150200000000 ] - [ 0.0000274400000000, -0.0008194100000000, 0.0000085300000000 ] - [ 0.0000262400000000, -0.0008187000000000, 0.0000254000000000 ] - [ 0.0000243200000000, 0.0008114000000000, 0.0000146100000000 ] - [ 0.0000247100000000, 0.0008106600000000, 0.0000176300000000 ] - [ -0.0071291700000000, 0.0006725300000000, -0.0069796800000000 ] - [ 0.0095559300000000, 0.0006772900000000, -0.0026870300000000 ] - [ 0.0070607500000000, 0.0007307900000000, 0.0069005500000000 ] - [ -0.0095590300000000, 0.0007257000000000, 0.0026600500000000 ] - [ -0.0000245600000000, 0.0000013200000000, -0.0000158500000000 ] - [ -0.0025008900000000, 0.0006773200000000, 0.0096193600000000 ] - [ -0.0000252800000000, 0.0000011600000000, -0.0000141300000000 ] - [ 0.0024238800000000, 0.0007258200000000, -0.0096104000000000 ] - [ -0.0001432500000000, -0.0042449400000000, -0.0000465100000000 ] - [ -0.0001440200000000, -0.0000446200000000, -0.0000541000000000 ] - [ -0.0001449400000000, 0.0038869500000000, -0.0000520300000000 ] - [ -0.0001410700000000, 0.0000358900000000, -0.0000522400000000 ] - [ -0.0001348400000000, 0.0010329300000000, -0.0000280200000000 ] - [ -0.0001410200000000, -0.0002279000000000, -0.0000544600000000 ] - [ -0.0001487500000000, 0.0005176500000000, -0.0000518800000000 ] - [ -0.0001409900000000, 0.0002265600000000, -0.0000523200000000 ] - [ 0.0001297900000000, 0.0010329600000000, -0.0003365600000000 ] - [ 0.0001553300000000, -0.0000445300000000, -0.0003217900000000 ] - [ 0.0001564800000000, 0.0005178500000000, -0.0003310900000000 ] - [ 0.0001538400000000, 0.0000358100000000, -0.0003287900000000 ] - [ 0.0001547100000000, -0.0002273600000000, -0.0003235900000000 ] - [ 0.0001494000000000, -0.0042449000000000, -0.0003290700000000 ] - [ 0.0001532400000000, 0.0002260100000000, -0.0003244700000000 ] - [ 0.0001549700000000, 0.0038868400000000, -0.0003285100000000 ] - [ -0.0003272100000000, -0.0042434500000000, -0.0003427500000000 ] - [ -0.0003163600000000, 0.0010325700000000, -0.0003599400000000 ] - [ -0.0003349000000000, 0.0038856600000000, -0.0003418400000000 ] - [ -0.0003326100000000, 0.0005177100000000, -0.0003384600000000 ] - [ -0.0003386300000000, -0.0002279000000000, -0.0003442000000000 ] - [ -0.0003375300000000, -0.0000440000000000, -0.0003423900000000 ] - [ -0.0003329500000000, 0.0002265500000000, -0.0003411700000000 ] - [ -0.0003330700000000, 0.0000352600000000, -0.0003422900000000 ] - [ -0.0007133800000000, 0.0000011500000000, 0.0000061300000000 ] - [ 0.0041263200000000, 0.0026407100000000, 0.0012516000000000 ] - [ 0.0009919000000000, 0.0000007900000000, 0.0001014800000000 ] - [ -0.0037855100000000, 0.0026422300000000, -0.0011350800000000 ] - [ 0.0000370300000000, -0.0000159700000000, -0.0003034600000000 ] - [ 0.0001921800000000, -0.0000028400000000, 0.0001115600000000 ] - [ 0.0002445600000000, -0.0000131000000000, 0.0004098700000000 ] - [ 0.0000835300000000, -0.0000020100000000, -0.0000034200000000 ] - [ -0.0031853800000000, 0.0026411100000000, 0.0031827400000000 ] - [ 0.0002068300000000, -0.0000166700000000, 0.0004143900000000 ] - [ 0.0028384200000000, 0.0026421700000000, -0.0024807400000000 ] - [ -0.0005144000000000, -0.0000124000000000, 0.0002365000000000 ] - [ 0.0003141200000000, 0.0000016300000000, -0.0003902700000000 ] - [ -0.0002313000000000, -0.0000032800000000, 0.0003475100000000 ] - [ -0.0006223400000000, 0.0000003100000000, 0.0010428200000000 ] - [ -0.0000763700000000, -0.0000015500000000, 0.0003069100000000 ] - [ -0.0006217000000000, 0.0026397400000000, -0.0037083900000000 ] - [ 0.0003591600000000, -0.0000025200000000, 0.0002680700000000 ] - [ 0.0012651600000000, 0.0026417000000000, 0.0043330000000000 ] - [ 0.0003126400000000, -0.0000023100000000, 0.0004185100000000 ] - [ 0.0000778300000000, -0.0000165300000000, 0.0006107900000000 ] - [ 0.0007234900000000, 0.0000015900000000, 0.0011083000000000 ] - [ 0.0005920800000000, -0.0000125300000000, 0.0000744300000000 ] - [ -0.0000503200000000, 0.0000003600000000, -0.0004198600000000 ] - [ -0.0001594800000000, 0.0040687100000000, 0.0000062600000000 ] - [ -0.0001502700000000, 0.0011543800000000, 0.0000017600000000 ] - [ -0.0001413000000000, -0.0041472500000000, -0.0000008400000000 ] - [ -0.0001449000000000, -0.0011974300000000, 0.0000015900000000 ] - [ -0.0001793900000000, 0.0098611800000000, 0.0000406200000000 ] - [ -0.0001466800000000, 0.0003469400000000, 0.0000028200000000 ] - [ -0.0001334500000000, -0.0061489200000000, -0.0000248200000000 ] - [ -0.0001486000000000, -0.0003409500000000, 0.0000027300000000 ] - [ 0.0000232600000000, 0.0098613500000000, 0.0002307400000000 ] - [ 0.0000429100000000, 0.0011539300000000, 0.0002564300000000 ] - [ 0.0000582400000000, -0.0061486000000000, 0.0002926800000000 ] - [ 0.0000395000000000, -0.0011969700000000, 0.0002767300000000 ] - [ 0.0000400100000000, 0.0003468200000000, 0.0002676700000000 ] - [ 0.0000429800000000, 0.0040691400000000, 0.0002570500000000 ] - [ 0.0000415500000000, -0.0003408500000000, 0.0002676300000000 ] - [ 0.0000401900000000, -0.0041476200000000, 0.0002765600000000 ] - [ 0.0004474300000000, 0.0040688800000000, 0.0005243500000000 ] - [ 0.0004885900000000, 0.0098608600000000, 0.0005256600000000 ] - [ 0.0004394400000000, -0.0041476700000000, 0.0005168800000000 ] - [ 0.0004147300000000, -0.0061485100000000, 0.0005222400000000 ] - [ 0.0004462200000000, 0.0003463200000000, 0.0005196100000000 ] - [ 0.0004487100000000, 0.0011541000000000, 0.0005248400000000 ] - [ 0.0004366600000000, -0.0003405600000000, 0.0005166200000000 ] - [ 0.0004384500000000, -0.0011973700000000, 0.0005149400000000 ] - [ 0.0004636900000000, 0.0000035400000000, 0.0001423900000000 ] - [ 0.0050996800000000, 0.0104544400000000, 0.0020938300000000 ] - [ -0.0001636100000000, 0.0000037200000000, -0.0001489700000000 ] - [ -0.0044534900000000, 0.0097011200000000, -0.0016001800000000 ] - [ 0.0002630500000000, 0.0001975800000000, 0.0003226100000000 ] - [ 0.0000658200000000, -0.0000052000000000, 0.0002320700000000 ] - [ 0.0000287400000000, 0.0001758200000000, -0.0003286300000000 ] - [ 0.0002371500000000, -0.0000081300000000, -0.0002406300000000 ] - [ -0.0043313200000000, 0.0104524000000000, 0.0029634100000000 ] - [ -0.0003799100000000, 0.0001982200000000, -0.0003317500000000 ] - [ 0.0036423300000000, 0.0097006100000000, -0.0034548900000000 ] - [ 0.0003010600000000, 0.0001751000000000, -0.0002061400000000 ] - [ -0.0003241600000000, 0.0000044000000000, -0.0000679900000000 ] - [ -0.0002031600000000, -0.0000055700000000, -0.0004687500000000 ] - [ 0.0002411000000000, 0.0000028600000000, -0.0004723400000000 ] - [ 0.0001212900000000, -0.0000076800000000, -0.0000753700000000 ] - [ -0.0010982500000000, 0.0104524600000000, -0.0058519600000000 ] - [ -0.0001942300000000, -0.0000058900000000, -0.0005637300000000 ] - [ 0.0004831400000000, 0.0097000000000000, 0.0042685800000000 ] - [ -0.0006874900000000, -0.0000071600000000, -0.0004744900000000 ] - [ -0.0002166700000000, 0.0001983300000000, -0.0007805000000000 ] - [ -0.0004783800000000, 0.0000044500000000, -0.0008656800000000 ] - [ -0.0006650400000000, 0.0001753300000000, -0.0002519500000000 ] - [ -0.0004084900000000, 0.0000031000000000, -0.0001734900000000 ]- atom: 1 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ 0.0695676900000000, 0.0000000000000000, -0.1220696500000000 ] - [ -0.0054729500000000, 0.0000000000000000, -0.0013930300000000 ] - [ 0.0134163400000000, 0.0000000000000000, -0.0234420600000000 ] - [ -0.0040888500000000, 0.0000000000000000, -0.0014361500000000 ] - [ -0.0050474400000000, 0.0000000000000000, 0.0093341000000000 ] - [ 0.0040367600000000, 0.0000000000000000, 0.0036123800000000 ] - [ -0.0038947200000000, 0.0000000000000000, 0.0070711600000000 ] - [ 0.0033680800000000, 0.0000000000000000, 0.0026393100000000 ] - [ 0.0029374100000000, -0.0025217200000000, -0.0076810900000000 ] - [ -0.0131502800000000, -0.0070155500000000, 0.0042320200000000 ] - [ 0.0029374100000000, 0.0025217200000000, -0.0076810900000000 ] - [ -0.0131502800000000, 0.0070155500000000, 0.0042320200000000 ] - [ -0.0007100600000000, 0.0000039500000000, 0.0011672700000000 ] - [ 0.0052352100000000, 0.0096355400000000, 0.0122316700000000 ] - [ -0.0007100600000000, -0.0000039500000000, 0.0011672700000000 ] - [ 0.0052352100000000, -0.0096355400000000, 0.0122316700000000 ] - [ -0.0014344400000000, 0.0000000000000000, 0.0064389100000000 ] - [ -0.0006197900000000, 0.0000000000000000, -0.0000561900000000 ] - [ -0.0008129200000000, 0.0000000000000000, 0.0019351300000000 ] - [ -0.0004021700000000, 0.0000000000000000, 0.0001653300000000 ] - [ -0.0005419700000000, 0.0000000000000000, 0.0041775900000000 ] - [ 0.0001952300000000, 0.0000000000000000, -0.0006935200000000 ] - [ -0.0005806600000000, 0.0000000000000000, 0.0008557100000000 ] - [ 0.0001925600000000, 0.0000000000000000, -0.0003743700000000 ] - [ 0.0035297600000000, 0.0000000000000000, 0.0030685300000000 ] - [ -0.0000031500000000, 0.0000000000000000, 0.0001022200000000 ] - [ 0.0013360700000000, 0.0000000000000000, 0.0009614000000000 ] - [ -0.0001413300000000, 0.0000000000000000, 0.0000878100000000 ] - [ -0.0009689600000000, 0.0000000000000000, -0.0006700800000000 ] - [ 0.0037983800000000, 0.0000000000000000, 0.0001357100000000 ] - [ -0.0003679900000000, 0.0000000000000000, -0.0005497700000000 ] - [ 0.0007132400000000, 0.0000000000000000, -0.0000559700000000 ] - [ -0.0044208400000000, 0.0000000000000000, -0.0011200600000000 ] - [ 0.0005935100000000, 0.0000000000000000, 0.0001152500000000 ] - [ -0.0018536700000000, 0.0000000000000000, -0.0002813600000000 ] - [ 0.0003624700000000, 0.0000000000000000, -0.0006403000000000 ] - [ -0.0004726500000000, 0.0000000000000000, 0.0004251500000000 ] - [ -0.0002818900000000, 0.0000000000000000, -0.0004092900000000 ] - [ -0.0003446500000000, 0.0000000000000000, 0.0001290800000000 ] - [ -0.0004406000000000, 0.0000000000000000, 0.0000050400000000 ] - [ -0.0005057700000000, 0.0002385000000000, 0.0000059200000000 ] - [ -0.0009097600000000, -0.0031472800000000, -0.0046232200000000 ] - [ -0.0005057700000000, -0.0002385000000000, 0.0000059200000000 ] - [ -0.0009097600000000, 0.0031472800000000, -0.0046232200000000 ] - [ 0.0002763600000000, -0.0002304800000000, 0.0010671400000000 ] - [ -0.0001294500000000, 0.0000976400000000, 0.0007090900000000 ] - [ 0.0002763600000000, 0.0002304800000000, 0.0010671400000000 ] - [ -0.0001294500000000, -0.0000976400000000, 0.0007090900000000 ] - [ -0.0066520300000000, 0.0082066900000000, 0.0020242300000000 ] - [ -0.0003027500000000, -0.0003765000000000, -0.0002962000000000 ] - [ -0.0066520300000000, -0.0082066900000000, 0.0020242300000000 ] - [ -0.0003027500000000, 0.0003765000000000, -0.0002962000000000 ] - [ 0.0000011000000000, -0.0003459400000000, 0.0015447600000000 ] - [ -0.0002486500000000, -0.0000149600000000, 0.0005751100000000 ] - [ 0.0000011000000000, 0.0003459400000000, 0.0015447600000000 ] - [ -0.0002486500000000, 0.0000149600000000, 0.0005751100000000 ] - [ 0.0020764200000000, -0.0049980800000000, 0.0035412500000000 ] - [ -0.0002001600000000, -0.0000827200000000, 0.0006427700000000 ] - [ 0.0020764200000000, 0.0049980800000000, 0.0035412500000000 ] - [ -0.0002001600000000, 0.0000827200000000, 0.0006427700000000 ] - [ -0.0010914600000000, 0.0006115600000000, 0.0007834500000000 ] - [ 0.0011816700000000, 0.0001151200000000, 0.0002295600000000 ] - [ -0.0010914600000000, -0.0006115600000000, 0.0007834500000000 ] - [ 0.0011816700000000, -0.0001151200000000, 0.0002295600000000 ] - [ 0.0030121000000000, 0.0000000000000000, -0.0060238800000000 ] - [ -0.0012749500000000, 0.0000000000000000, -0.0005290300000000 ] - [ 0.0024721000000000, 0.0000000000000000, -0.0042658000000000 ] - [ -0.0005834500000000, 0.0000000000000000, -0.0007314400000000 ] - [ -0.0149777400000000, 0.0000000000000000, 0.0125922800000000 ] - [ 0.0005242000000000, 0.0000000000000000, 0.0010212400000000 ] - [ -0.0015751400000000, 0.0000000000000000, 0.0000732000000000 ] - [ 0.0001904700000000, 0.0000000000000000, 0.0008331300000000 ] - [ -0.0088960300000000, 0.0000000000000000, 0.0123846000000000 ] - [ 0.0030856500000000, 0.0000000000000000, -0.0002118700000000 ] - [ -0.0054897600000000, 0.0000000000000000, 0.0033611800000000 ] - [ 0.0028345600000000, 0.0000000000000000, 0.0003184500000000 ] - [ 0.0021915600000000, 0.0000000000000000, -0.0007097600000000 ] - [ -0.0046129200000000, 0.0000000000000000, -0.0023780500000000 ] - [ 0.0015601400000000, 0.0000000000000000, -0.0004249800000000 ] - [ -0.0027326700000000, 0.0000000000000000, -0.0007236500000000 ] - [ 0.0026418000000000, 0.0000000000000000, 0.0029371700000000 ] - [ -0.0106122200000000, 0.0000000000000000, 0.0077310600000000 ] - [ 0.0031514500000000, 0.0000000000000000, 0.0025359300000000 ] - [ -0.0003998300000000, 0.0000000000000000, 0.0056287800000000 ] - [ 0.0001245800000000, 0.0000000000000000, -0.0007339400000000 ] - [ 0.0014489000000000, 0.0000000000000000, -0.0035978700000000 ] - [ 0.0000452500000000, 0.0000000000000000, -0.0004362500000000 ] - [ 0.0022893000000000, 0.0000000000000000, -0.0026253300000000 ] - [ 0.0015990400000000, -0.0002008700000000, 0.0005011800000000 ] - [ -0.0030576100000000, 0.0040222900000000, 0.0142164700000000 ] - [ 0.0015990400000000, 0.0002008700000000, 0.0005011800000000 ] - [ -0.0030576100000000, -0.0040222900000000, 0.0142164700000000 ] - [ -0.0018910500000000, 0.0007677800000000, -0.0019712500000000 ] - [ 0.0017847300000000, 0.0001179900000000, -0.0034285800000000 ] - [ -0.0018910500000000, -0.0007677800000000, -0.0019712500000000 ] - [ 0.0017847300000000, -0.0001179900000000, -0.0034285800000000 ] - [ -0.0059638000000000, -0.0013414600000000, 0.0127759400000000 ] - [ 0.0030533900000000, 0.0014763100000000, 0.0009955600000000 ] - [ -0.0059638000000000, 0.0013414600000000, 0.0127759400000000 ] - [ 0.0030533900000000, -0.0014763100000000, 0.0009955600000000 ] - [ 0.0006305800000000, 0.0003136000000000, -0.0025922800000000 ] - [ -0.0016901900000000, -0.0000697100000000, -0.0022853700000000 ] - [ 0.0006305800000000, -0.0003136000000000, -0.0025922800000000 ] - [ -0.0016901900000000, 0.0000697100000000, -0.0022853700000000 ] - [ -0.0057845900000000, -0.0021576400000000, 0.0150545500000000 ] - [ 0.0007769200000000, -0.0000515600000000, -0.0003933300000000 ] - [ -0.0057845900000000, 0.0021576400000000, 0.0150545500000000 ] - [ 0.0007769200000000, 0.0000515600000000, -0.0003933300000000 ] - [ 0.0028929700000000, -0.0022526000000000, -0.0053217300000000 ] - [ -0.0018260800000000, -0.0001194600000000, -0.0007514800000000 ] - [ 0.0028929700000000, 0.0022526000000000, -0.0053217300000000 ] - [ -0.0018260800000000, 0.0001194600000000, -0.0007514800000000 ]- atom: 1 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ -0.0692637500000000, 0.0000000000000000, 0.1213591400000000 ] - [ 0.0055283300000000, 0.0000000000000000, 0.0014249300000000 ] - [ -0.0133722200000000, 0.0000000000000000, 0.0235266300000000 ] - [ 0.0041524000000000, 0.0000000000000000, 0.0014638900000000 ] - [ 0.0050975700000000, 0.0000000000000000, -0.0093189500000000 ] - [ -0.0039855900000000, 0.0000000000000000, -0.0035618700000000 ] - [ 0.0039367100000000, 0.0000000000000000, -0.0070321900000000 ] - [ -0.0033223100000000, 0.0000000000000000, -0.0026061500000000 ] - [ -0.0029399000000000, 0.0025064400000000, 0.0076769600000000 ] - [ 0.0131703900000000, 0.0071008000000000, -0.0042466800000000 ] - [ -0.0029399000000000, -0.0025064400000000, 0.0076769600000000 ] - [ 0.0131703900000000, -0.0071008000000000, -0.0042466800000000 ] - [ 0.0006431600000000, 0.0000045100000000, -0.0012057100000000 ] - [ -0.0051883400000000, -0.0095092000000000, -0.0122155600000000 ] - [ 0.0006431600000000, -0.0000045100000000, -0.0012057100000000 ] - [ -0.0051883400000000, 0.0095092000000000, -0.0122155600000000 ] - [ 0.0011568000000000, 0.0000000000000000, -0.0066371900000000 ] - [ 0.0003332500000000, 0.0000000000000000, -0.0000493600000000 ] - [ 0.0005196300000000, 0.0000000000000000, -0.0020300000000000 ] - [ 0.0001209400000000, 0.0000000000000000, -0.0002697500000000 ] - [ 0.0002379400000000, 0.0000000000000000, -0.0040677900000000 ] - [ -0.0004786100000000, 0.0000000000000000, 0.0005871800000000 ] - [ 0.0002877800000000, 0.0000000000000000, -0.0009684000000000 ] - [ -0.0004766300000000, 0.0000000000000000, 0.0002679500000000 ] - [ -0.0032951700000000, 0.0000000000000000, -0.0037698800000000 ] - [ 0.0003145600000000, 0.0000000000000000, -0.0007439700000000 ] - [ -0.0010292600000000, 0.0000000000000000, -0.0016170600000000 ] - [ 0.0004527600000000, 0.0000000000000000, -0.0007446800000000 ] - [ 0.0012702000000000, 0.0000000000000000, 0.0000151900000000 ] - [ -0.0034809600000000, 0.0000000000000000, -0.0008035500000000 ] - [ 0.0006760800000000, 0.0000000000000000, -0.0001043900000000 ] - [ -0.0004187200000000, 0.0000000000000000, -0.0006137700000000 ] - [ 0.0037412100000000, 0.0000000000000000, 0.0004155100000000 ] - [ -0.0012143000000000, 0.0000000000000000, -0.0008407300000000 ] - [ 0.0011984900000000, 0.0000000000000000, -0.0004080100000000 ] - [ -0.0010362900000000, 0.0000000000000000, -0.0000377900000000 ] - [ -0.0002075600000000, 0.0000000000000000, -0.0011162900000000 ] - [ -0.0003866300000000, 0.0000000000000000, -0.0002793200000000 ] - [ -0.0003243100000000, 0.0000000000000000, -0.0008083300000000 ] - [ -0.0002228500000000, 0.0000000000000000, -0.0006871200000000 ] - [ 0.0007901700000000, -0.0002344900000000, 0.0000955700000000 ] - [ 0.0011655300000000, 0.0031110400000000, 0.0047305100000000 ] - [ 0.0007901700000000, 0.0002344900000000, 0.0000955700000000 ] - [ 0.0011655300000000, -0.0031110400000000, 0.0047305100000000 ] - [ 0.0000031000000000, 0.0002317500000000, -0.0009599500000000 ] - [ 0.0004091500000000, -0.0000977300000000, -0.0006000300000000 ] - [ 0.0000031000000000, -0.0002317500000000, -0.0009599500000000 ] - [ 0.0004091500000000, 0.0000977300000000, -0.0006000300000000 ] - [ 0.0062810900000000, -0.0081022500000000, -0.0013634100000000 ] - [ -0.0000092000000000, 0.0003772800000000, 0.0009469800000000 ] - [ 0.0062810900000000, 0.0081022500000000, -0.0013634100000000 ] - [ -0.0000092000000000, -0.0003772800000000, 0.0009469800000000 ] - [ -0.0003127100000000, 0.0003542200000000, -0.0008922000000000 ] - [ -0.0000582900000000, 0.0000144200000000, 0.0000843200000000 ] - [ -0.0003127100000000, -0.0003542200000000, -0.0008922000000000 ] - [ -0.0000582900000000, -0.0000144200000000, 0.0000843200000000 ] - [ -0.0014538900000000, 0.0050510200000000, -0.0028802600000000 ] - [ 0.0008730600000000, 0.0000834500000000, 0.0000440400000000 ] - [ -0.0014538900000000, -0.0050510200000000, -0.0028802600000000 ] - [ 0.0008730600000000, -0.0000834500000000, 0.0000440400000000 ] - [ 0.0017512900000000, -0.0006045700000000, -0.0000995600000000 ] - [ -0.0005129900000000, -0.0001115500000000, 0.0004524500000000 ] - [ 0.0017512900000000, 0.0006045700000000, -0.0000995600000000 ] - [ -0.0005129900000000, 0.0001115500000000, 0.0004524500000000 ] - [ -0.0033337700000000, 0.0000000000000000, 0.0060686400000000 ] - [ 0.0009725700000000, 0.0000000000000000, 0.0005214700000000 ] - [ -0.0027478300000000, 0.0000000000000000, 0.0042505900000000 ] - [ 0.0002821100000000, 0.0000000000000000, 0.0007236800000000 ] - [ 0.0138800000000000, 0.0000000000000000, -0.0111290500000000 ] - [ -0.0008178700000000, 0.0000000000000000, -0.0010161400000000 ] - [ 0.0012825300000000, 0.0000000000000000, -0.0000356900000000 ] - [ -0.0004852100000000, 0.0000000000000000, -0.0008246900000000 ] - [ 0.0088593800000000, 0.0000000000000000, -0.0120728000000000 ] - [ -0.0030147400000000, 0.0000000000000000, 0.0007261700000000 ] - [ 0.0055784300000000, 0.0000000000000000, -0.0028281700000000 ] - [ -0.0027627900000000, 0.0000000000000000, 0.0002265200000000 ] - [ -0.0020899900000000, 0.0000000000000000, 0.0012483100000000 ] - [ 0.0046626500000000, 0.0000000000000000, 0.0029117900000000 ] - [ -0.0014676000000000, 0.0000000000000000, 0.0009678200000000 ] - [ 0.0028057700000000, 0.0000000000000000, 0.0013105400000000 ] - [ -0.0017779800000000, 0.0000000000000000, -0.0018920800000000 ] - [ 0.0120412200000000, 0.0000000000000000, -0.0067320900000000 ] - [ -0.0022999600000000, 0.0000000000000000, -0.0015011500000000 ] - [ 0.0012993200000000, 0.0000000000000000, -0.0046265200000000 ] - [ 0.0007774100000000, 0.0000000000000000, 0.0017765000000000 ] - [ -0.0005704000000000, 0.0000000000000000, 0.0046310000000000 ] - [ 0.0008369100000000, 0.0000000000000000, 0.0014683200000000 ] - [ -0.0014139900000000, 0.0000000000000000, 0.0036567400000000 ] - [ -0.0012996300000000, 0.0001965100000000, -0.0004989200000000 ] - [ 0.0034070300000000, -0.0038397800000000, -0.0140472200000000 ] - [ -0.0012996300000000, -0.0001965100000000, -0.0004989200000000 ] - [ 0.0034070300000000, 0.0038397800000000, -0.0140472200000000 ] - [ 0.0021879900000000, -0.0007617400000000, 0.0019577800000000 ] - [ -0.0014893500000000, -0.0001213400000000, 0.0034186000000000 ] - [ 0.0021879900000000, 0.0007617400000000, 0.0019577800000000 ] - [ -0.0014893500000000, 0.0001213400000000, 0.0034186000000000 ] - [ 0.0056584900000000, 0.0015563800000000, -0.0132887800000000 ] - [ -0.0031378700000000, -0.0014766200000000, -0.0015388600000000 ] - [ 0.0056584900000000, -0.0015563800000000, -0.0132887800000000 ] - [ -0.0031378700000000, 0.0014766200000000, -0.0015388600000000 ] - [ -0.0007045400000000, -0.0003200200000000, 0.0020564600000000 ] - [ 0.0015961300000000, 0.0000691200000000, 0.0017342300000000 ] - [ -0.0007045400000000, 0.0003200200000000, 0.0020564600000000 ] - [ 0.0015961300000000, -0.0000691200000000, 0.0017342300000000 ] - [ 0.0051591000000000, 0.0028081000000000, -0.0165792500000000 ] - [ -0.0016696800000000, 0.0000496000000000, -0.0006456400000000 ] - [ 0.0051591000000000, -0.0028081000000000, -0.0165792500000000 ] - [ -0.0016696800000000, -0.0000496000000000, -0.0006456400000000 ] - [ -0.0037657500000000, 0.0022314200000000, 0.0042645900000000 ] - [ 0.0009436100000000, 0.0001172600000000, -0.0002872800000000 ] - [ -0.0037657500000000, -0.0022314200000000, 0.0042645900000000 ] - [ 0.0009436100000000, -0.0001172600000000, -0.0002872800000000 ]- atom: 17 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ -0.0013720200000000, 0.0000000000000000, -0.0023191600000000 ] - [ 0.0004700800000000, 0.0000000000000000, -0.0002762100000000 ] - [ -0.0000209100000000, 0.0000000000000000, -0.0007804400000000 ] - [ 0.0005296900000000, 0.0000000000000000, 0.0000036600000000 ] - [ 0.0012793800000000, 0.0000000000000000, 0.0003023200000000 ] - [ 0.0002877000000000, 0.0000000000000000, 0.0005562200000000 ] - [ 0.0005475400000000, 0.0000000000000000, -0.0001853900000000 ] - [ 0.0000948800000000, 0.0000000000000000, 0.0004403800000000 ] - [ 0.0009485300000000, -0.0008473800000000, -0.0002058000000000 ] - [ 0.0046709200000000, 0.0039774000000000, 0.0014823600000000 ] - [ 0.0009485300000000, 0.0008473800000000, -0.0002058000000000 ] - [ 0.0046709200000000, -0.0039774000000000, 0.0014823600000000 ] - [ -0.0004886400000000, -0.0000996600000000, -0.0001225200000000 ] - [ 0.0002327100000000, 0.0000588400000000, -0.0001799000000000 ] - [ -0.0004886400000000, 0.0000996600000000, -0.0001225200000000 ] - [ 0.0002327100000000, -0.0000588400000000, -0.0001799000000000 ] - [ -0.4303589000000000, 0.0000000000000000, 0.1495312100000000 ] - [ -0.0001428900000000, 0.0000000000000000, -0.0000920300000000 ] - [ -0.0003614500000000, 0.0000000000000000, 0.0002652700000000 ] - [ -0.0000823600000000, 0.0000000000000000, -0.0000593600000000 ] - [ -0.0000956200000000, 0.0000000000000000, -0.0001530000000000 ] - [ -0.0001372300000000, 0.0000000000000000, 0.0000357900000000 ] - [ -0.0000986500000000, 0.0000000000000000, -0.0001332300000000 ] - [ -0.0001601900000000, 0.0000000000000000, -0.0000164000000000 ] - [ 0.0017135300000000, 0.0000000000000000, 0.0006202200000000 ] - [ -0.0001080400000000, 0.0000000000000000, -0.0002304400000000 ] - [ 0.0001380100000000, 0.0000000000000000, -0.0002830000000000 ] - [ 0.0001677800000000, 0.0000000000000000, -0.0003724400000000 ] - [ 0.0001695200000000, 0.0000000000000000, -0.0003712500000000 ] - [ 0.0000877000000000, 0.0000000000000000, -0.0002751900000000 ] - [ 0.0001498400000000, 0.0000000000000000, -0.0003580000000000 ] - [ 0.0001305700000000, 0.0000000000000000, -0.0003292700000000 ] - [ -0.0002777200000000, 0.0000000000000000, -0.0004572200000000 ] - [ -0.0000543900000000, 0.0000000000000000, -0.0007476200000000 ] - [ -0.0003044500000000, 0.0000000000000000, -0.0003731600000000 ] - [ -0.0003715300000000, 0.0000000000000000, -0.0002679700000000 ] - [ -0.0008717700000000, 0.0000000000000000, -0.0000862800000000 ] - [ -0.0003115200000000, 0.0000000000000000, -0.0003024600000000 ] - [ -0.0005010400000000, 0.0000000000000000, -0.0002949200000000 ] - [ -0.0002876900000000, 0.0000000000000000, -0.0003367500000000 ] - [ 0.0001693700000000, -0.0000112000000000, -0.0000269400000000 ] - [ 0.0000731100000000, 0.0001357300000000, 0.0001205100000000 ] - [ 0.0001693700000000, 0.0000112000000000, -0.0000269400000000 ] - [ 0.0000731100000000, -0.0001357300000000, 0.0001205100000000 ] - [ 0.0000695700000000, -0.0001516200000000, 0.0002748500000000 ] - [ 0.0000365200000000, 0.0001093700000000, 0.0001003600000000 ] - [ 0.0000695700000000, 0.0001516200000000, 0.0002748500000000 ] - [ 0.0000365200000000, -0.0001093700000000, 0.0001003600000000 ] - [ -0.0001519100000000, 0.0000263500000000, 0.0002808400000000 ] - [ -0.0001872700000000, 0.0000500000000000, 0.0003607500000000 ] - [ -0.0001519100000000, -0.0000263500000000, 0.0002808400000000 ] - [ -0.0001872700000000, -0.0000500000000000, 0.0003607500000000 ] - [ -0.0007911200000000, 0.0006724300000000, -0.0001504100000000 ] - [ -0.0000859100000000, -0.0000088600000000, 0.0003648400000000 ] - [ -0.0007911200000000, -0.0006724300000000, -0.0001504100000000 ] - [ -0.0000859100000000, 0.0000088600000000, 0.0003648400000000 ] - [ 0.0007332700000000, -0.0015605500000000, 0.0002272200000000 ] - [ 0.0003951700000000, -0.0000763400000000, 0.0003552500000000 ] - [ 0.0007332700000000, 0.0015605500000000, 0.0002272200000000 ] - [ 0.0003951700000000, 0.0000763400000000, 0.0003552500000000 ] - [ 0.0003461000000000, 0.0000170400000000, 0.0002816700000000 ] - [ 0.0003299500000000, 0.0000157100000000, 0.0003498500000000 ] - [ 0.0003461000000000, -0.0000170400000000, 0.0002816700000000 ] - [ 0.0003299500000000, -0.0000157100000000, 0.0003498500000000 ] - [ 0.4162365200000000, 0.0000000000000000, -0.1496925600000000 ] - [ -0.0004504400000000, 0.0000000000000000, -0.0001460800000000 ] - [ 0.0000441800000000, 0.0000000000000000, -0.0002209800000000 ] - [ -0.0003335200000000, 0.0000000000000000, -0.0001754900000000 ] - [ -0.0002064500000000, 0.0000000000000000, 0.0002619400000000 ] - [ -0.0001862700000000, 0.0000000000000000, -0.0000922600000000 ] - [ -0.0001937100000000, 0.0000000000000000, 0.0002711300000000 ] - [ -0.0001498900000000, 0.0000000000000000, -0.0000309500000000 ] - [ -0.0024544200000000, 0.0000000000000000, 0.0011466600000000 ] - [ 0.0005500400000000, 0.0000000000000000, 0.0009498300000000 ] - [ 0.0000366600000000, 0.0000000000000000, 0.0003406900000000 ] - [ -0.0005910200000000, 0.0000000000000000, 0.0003284000000000 ] - [ 0.0002794400000000, 0.0000000000000000, 0.0005094600000000 ] - [ 0.0000143900000000, 0.0000000000000000, 0.0002091200000000 ] - [ 0.0001336800000000, 0.0000000000000000, 0.0004608100000000 ] - [ -0.0000080600000000, 0.0000000000000000, 0.0002294900000000 ] - [ 0.0000133000000000, 0.0000000000000000, 0.0008288700000000 ] - [ 0.0000362300000000, 0.0000000000000000, -0.0008608300000000 ] - [ 0.0002204000000000, 0.0000000000000000, 0.0007597200000000 ] - [ 0.0011177900000000, 0.0000000000000000, 0.0004425600000000 ] - [ 0.0008872800000000, 0.0000000000000000, 0.0001445400000000 ] - [ 0.0001263500000000, 0.0000000000000000, 0.0005348500000000 ] - [ 0.0007611000000000, 0.0000000000000000, 0.0003811300000000 ] - [ 0.0002592200000000, 0.0000000000000000, 0.0005469400000000 ] - [ 0.0000852300000000, 0.0000316700000000, 0.0001295900000000 ] - [ 0.0003588800000000, -0.0000674500000000, 0.0001346100000000 ] - [ 0.0000852300000000, -0.0000316700000000, 0.0001295900000000 ] - [ 0.0003588800000000, 0.0000674500000000, 0.0001346100000000 ] - [ -0.0000619700000000, 0.0002693000000000, -0.0004300300000000 ] - [ 0.0000493200000000, 0.0001644000000000, -0.0001966800000000 ] - [ -0.0000619700000000, -0.0002693000000000, -0.0004300300000000 ] - [ 0.0000493200000000, -0.0001644000000000, -0.0001966800000000 ] - [ -0.0000277200000000, 0.0000824100000000, -0.0000109500000000 ] - [ -0.0003506700000000, -0.0000641300000000, -0.0004972000000000 ] - [ -0.0000277200000000, -0.0000824100000000, -0.0000109500000000 ] - [ -0.0003506700000000, 0.0000641300000000, -0.0004972000000000 ] - [ 0.0004206700000000, -0.0006338100000000, 0.0005610100000000 ] - [ -0.0002235400000000, -0.0000020100000000, -0.0003663000000000 ] - [ 0.0004206700000000, 0.0006338100000000, 0.0005610100000000 ] - [ -0.0002235400000000, 0.0000020100000000, -0.0003663000000000 ] - [ 0.0022113700000000, -0.0002147400000000, -0.0013738100000000 ] - [ -0.0007344700000000, 0.0000943500000000, -0.0004380100000000 ] - [ 0.0022113700000000, 0.0002147400000000, -0.0013738100000000 ] - [ -0.0007344700000000, -0.0000943500000000, -0.0004380100000000 ] - [ -0.0006630600000000, -0.0003423700000000, -0.0002463600000000 ] - [ -0.0003597400000000, 0.0000083200000000, -0.0006692300000000 ] - [ -0.0006630600000000, 0.0003423700000000, -0.0002463600000000 ] - [ -0.0003597400000000, -0.0000083200000000, -0.0006692300000000 ]- atom: 17 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ 0.0014427700000000, 0.0000000000000000, 0.0023465000000000 ] - [ -0.0004214100000000, 0.0000000000000000, 0.0003153500000000 ] - [ 0.0000656900000000, 0.0000000000000000, 0.0008258000000000 ] - [ -0.0004835800000000, 0.0000000000000000, 0.0000318600000000 ] - [ -0.0012845800000000, 0.0000000000000000, -0.0002050000000000 ] - [ -0.0002313800000000, 0.0000000000000000, -0.0005275200000000 ] - [ -0.0005188200000000, 0.0000000000000000, 0.0002186700000000 ] - [ -0.0000399100000000, 0.0000000000000000, -0.0004118600000000 ] - [ -0.0010101300000000, 0.0008622700000000, 0.0001699900000000 ] - [ -0.0046983100000000, -0.0039298200000000, -0.0015323500000000 ] - [ -0.0010101300000000, -0.0008622700000000, 0.0001699900000000 ] - [ -0.0046983100000000, 0.0039298200000000, -0.0015323500000000 ] - [ 0.0004490800000000, 0.0000999400000000, 0.0001094400000000 ] - [ -0.0002871000000000, -0.0000541900000000, 0.0001529400000000 ] - [ 0.0004490800000000, -0.0000999400000000, 0.0001094400000000 ] - [ -0.0002871000000000, 0.0000541900000000, 0.0001529400000000 ] - [ 0.4031316900000000, 0.0000000000000000, -0.1364673900000000 ] - [ -0.0001428800000000, 0.0000000000000000, -0.0000123800000000 ] - [ 0.0000788300000000, 0.0000000000000000, -0.0003771800000000 ] - [ -0.0002013400000000, 0.0000000000000000, -0.0000469500000000 ] - [ -0.0001851000000000, 0.0000000000000000, 0.0000475900000000 ] - [ -0.0001471800000000, 0.0000000000000000, -0.0001406500000000 ] - [ -0.0001932800000000, 0.0000000000000000, 0.0000312300000000 ] - [ -0.0001221000000000, 0.0000000000000000, -0.0000891800000000 ] - [ -0.0014222100000000, 0.0000000000000000, -0.0012975000000000 ] - [ 0.0004083700000000, 0.0000000000000000, -0.0004137400000000 ] - [ 0.0001711600000000, 0.0000000000000000, -0.0003721800000000 ] - [ 0.0001398600000000, 0.0000000000000000, -0.0002858300000000 ] - [ 0.0001380400000000, 0.0000000000000000, -0.0002760200000000 ] - [ 0.0002202000000000, 0.0000000000000000, -0.0003710800000000 ] - [ 0.0001583500000000, 0.0000000000000000, -0.0002905600000000 ] - [ 0.0001780000000000, 0.0000000000000000, -0.0003219400000000 ] - [ -0.0003919600000000, 0.0000000000000000, -0.0002244400000000 ] - [ -0.0006130900000000, 0.0000000000000000, 0.0000584100000000 ] - [ -0.0003678700000000, 0.0000000000000000, -0.0003127100000000 ] - [ -0.0002938500000000, 0.0000000000000000, -0.0004143000000000 ] - [ 0.0002132000000000, 0.0000000000000000, -0.0005814500000000 ] - [ -0.0003607800000000, 0.0000000000000000, -0.0003850500000000 ] - [ -0.0001594500000000, 0.0000000000000000, -0.0003852400000000 ] - [ -0.0003809400000000, 0.0000000000000000, -0.0003473500000000 ] - [ 0.0001108900000000, 0.0000112200000000, 0.0001351300000000 ] - [ 0.0002095900000000, -0.0001351400000000, -0.0000133500000000 ] - [ 0.0001108900000000, -0.0000112200000000, 0.0001351300000000 ] - [ 0.0002095900000000, 0.0001351400000000, -0.0000133500000000 ] - [ 0.0002188900000000, 0.0001511900000000, -0.0001705500000000 ] - [ 0.0002468200000000, -0.0001105000000000, 0.0000065500000000 ] - [ 0.0002188900000000, -0.0001511900000000, -0.0001705500000000 ] - [ 0.0002468200000000, 0.0001105000000000, 0.0000065500000000 ] - [ -0.0001561400000000, -0.0000261900000000, 0.0003726000000000 ] - [ -0.0001196000000000, -0.0000501300000000, 0.0002911600000000 ] - [ -0.0001561400000000, 0.0000261900000000, 0.0003726000000000 ] - [ -0.0001196000000000, 0.0000501300000000, 0.0002911600000000 ] - [ 0.0004774500000000, -0.0007071200000000, 0.0008123400000000 ] - [ -0.0002228000000000, 0.0000088100000000, 0.0002870000000000 ] - [ 0.0004774500000000, 0.0007071200000000, 0.0008123400000000 ] - [ -0.0002228000000000, -0.0000088100000000, 0.0002870000000000 ] - [ -0.0000552100000000, 0.0015705000000000, 0.0004450900000000 ] - [ 0.0002743600000000, 0.0000774400000000, 0.0003279200000000 ] - [ -0.0000552100000000, -0.0015705000000000, 0.0004450900000000 ] - [ 0.0002743600000000, -0.0000774400000000, 0.0003279200000000 ] - [ 0.0003218900000000, -0.0000169600000000, 0.0004036100000000 ] - [ 0.0003429800000000, -0.0000153700000000, 0.0003377700000000 ] - [ 0.0003218900000000, 0.0000169600000000, 0.0004036100000000 ] - [ 0.0003429800000000, 0.0000153700000000, 0.0003377700000000 ] - [ -0.3896467100000000, 0.0000000000000000, 0.1365511200000000 ] - [ 0.0001573400000000, 0.0000000000000000, 0.0001497500000000 ] - [ -0.0003390300000000, 0.0000000000000000, 0.0002346500000000 ] - [ 0.0000343800000000, 0.0000000000000000, 0.0001808600000000 ] - [ -0.0000988800000000, 0.0000000000000000, -0.0002630600000000 ] - [ -0.0001146100000000, 0.0000000000000000, 0.0000859200000000 ] - [ -0.0000945800000000, 0.0000000000000000, -0.0002818600000000 ] - [ -0.0001545500000000, 0.0000000000000000, 0.0000279300000000 ] - [ 0.0025792400000000, 0.0000000000000000, -0.0006183500000000 ] - [ -0.0004591800000000, 0.0000000000000000, -0.0004260200000000 ] - [ 0.0000529500000000, 0.0000000000000000, 0.0001986700000000 ] - [ 0.0006761600000000, 0.0000000000000000, 0.0002168500000000 ] - [ -0.0001917000000000, 0.0000000000000000, 0.0000127800000000 ] - [ 0.0000734500000000, 0.0000000000000000, 0.0003181800000000 ] - [ -0.0000446500000000, 0.0000000000000000, 0.0000647000000000 ] - [ 0.0000952000000000, 0.0000000000000000, 0.0003041500000000 ] - [ 0.0008756500000000, 0.0000000000000000, 0.0002080900000000 ] - [ 0.0008402300000000, 0.0000000000000000, 0.0018886500000000 ] - [ 0.0006681200000000, 0.0000000000000000, 0.0002815200000000 ] - [ -0.0002481000000000, 0.0000000000000000, 0.0005973700000000 ] - [ -0.0000113200000000, 0.0000000000000000, 0.0008953200000000 ] - [ 0.0007644700000000, 0.0000000000000000, 0.0005101900000000 ] - [ 0.0001032000000000, 0.0000000000000000, 0.0006565300000000 ] - [ 0.0006254600000000, 0.0000000000000000, 0.0004949700000000 ] - [ 0.0002193300000000, -0.0000322200000000, -0.0001381800000000 ] - [ -0.0000577900000000, 0.0000680700000000, -0.0001410300000000 ] - [ 0.0002193300000000, 0.0000322200000000, -0.0001381800000000 ] - [ -0.0000577900000000, -0.0000680700000000, -0.0001410300000000 ] - [ 0.0003609500000000, -0.0002715600000000, 0.0004377500000000 ] - [ 0.0002572800000000, -0.0001559800000000, 0.0001999700000000 ] - [ 0.0003609500000000, 0.0002715600000000, 0.0004377500000000 ] - [ 0.0002572800000000, 0.0001559800000000, 0.0001999700000000 ] - [ -0.0000592200000000, -0.0000838900000000, -0.0005288600000000 ] - [ 0.0002602300000000, 0.0000648600000000, -0.0000368900000000 ] - [ -0.0000592200000000, 0.0000838900000000, -0.0005288600000000 ] - [ 0.0002602300000000, -0.0000648600000000, -0.0000368900000000 ] - [ -0.0005008800000000, 0.0006556200000000, -0.0011105500000000 ] - [ 0.0001360500000000, 0.0000024300000000, -0.0001680300000000 ] - [ -0.0005008800000000, -0.0006556200000000, -0.0011105500000000 ] - [ 0.0001360500000000, -0.0000024300000000, -0.0001680300000000 ] - [ -0.0030960800000000, 0.0002016600000000, 0.0003331800000000 ] - [ -0.0001442300000000, -0.0000953000000000, -0.0006059400000000 ] - [ -0.0030960800000000, -0.0002016600000000, 0.0003331800000000 ] - [ -0.0001442300000000, 0.0000953000000000, -0.0006059400000000 ] - [ -0.0002114300000000, 0.0003436500000000, -0.0008022200000000 ] - [ -0.0005303600000000, -0.0000075400000000, -0.0003778800000000 ] - [ -0.0002114300000000, -0.0003436500000000, -0.0008022200000000 ] - [ -0.0005303600000000, 0.0000075400000000, -0.0003778800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000273700000000, -0.0042444100000000, -0.0000034900000000 ] - [ 0.0000255900000000, -0.0000441400000000, 0.0000149200000000 ] - [ 0.0000165300000000, 0.0038863500000000, 0.0000295200000000 ] - [ 0.0000271000000000, 0.0000352700000000, 0.0000165100000000 ] - [ 0.0000253700000000, 0.0010330200000000, 0.0000285200000000 ] - [ 0.0000282800000000, -0.0002278700000000, 0.0000178300000000 ] - [ 0.0000276400000000, 0.0005175800000000, 0.0000075400000000 ] - [ 0.0000251200000000, 0.0002265800000000, 0.0000171500000000 ] - [ -0.0003735800000000, -0.0000051500000000, 0.0000540500000000 ] - [ 0.0081678900000000, 0.0026201700000000, 0.0010519100000000 ] - [ 0.0003257500000000, 0.0000069500000000, -0.0000922800000000 ] - [ -0.0081509600000000, 0.0026626600000000, -0.0010517800000000 ] - [ -0.0004037500000000, -0.0000177200000000, -0.0004954900000000 ] - [ -0.0000402600000000, -0.0000024700000000, 0.0000919900000000 ] - [ 0.0003546500000000, -0.0000115800000000, 0.0004698300000000 ] - [ -0.0000118700000000, -0.0000023300000000, -0.0001170800000000 ] - [ 0.0018973500000000, -0.0099847100000000, -0.0007554000000000 ] - [ -0.0001425000000000, 0.0000215300000000, -0.0000531600000000 ] - [ -0.0001427000000000, 0.0014839600000000, -0.0000541200000000 ] - [ -0.0001421300000000, -0.0000234300000000, -0.0000528700000000 ] - [ -0.0001411100000000, -0.0000285500000000, -0.0000526200000000 ] - [ -0.0001427000000000, -0.0000111300000000, -0.0000523400000000 ] - [ -0.0001439000000000, 0.0000430600000000, -0.0000521500000000 ] - [ -0.0001414200000000, 0.0000079400000000, -0.0000526600000000 ] - [ 0.0001670500000000, -0.0007320500000000, -0.0003225200000000 ] - [ 0.0001483600000000, 0.0001993900000000, -0.0003229400000000 ] - [ 0.0001528000000000, 0.0003460700000000, -0.0003275000000000 ] - [ 0.0001542700000000, -0.0001735600000000, -0.0003265400000000 ] - [ 0.0001539600000000, 0.0000362900000000, -0.0003248900000000 ] - [ 0.0001546900000000, -0.0000376000000000, -0.0003256700000000 ] - [ 0.0001543600000000, -0.0000571000000000, -0.0003252400000000 ] - [ 0.0001543600000000, 0.0000412900000000, -0.0003255800000000 ] - [ -0.0003356000000000, -0.0000374300000000, -0.0003428900000000 ] - [ -0.0003366500000000, 0.0001995100000000, -0.0003402200000000 ] - [ -0.0003357500000000, 0.0000411200000000, -0.0003423300000000 ] - [ -0.0003347100000000, -0.0001736800000000, -0.0003418600000000 ] - [ -0.0003334700000000, -0.0007322200000000, -0.0003313300000000 ] - [ -0.0003351200000000, 0.0000362200000000, -0.0003428800000000 ] - [ -0.0003326300000000, 0.0003459900000000, -0.0003409500000000 ] - [ -0.0003351600000000, -0.0000570400000000, -0.0003427000000000 ] - [ 0.0001316200000000, 0.0000007800000000, 0.0000525700000000 ] - [ 0.0002787300000000, -0.0000102900000000, 0.0002011100000000 ] - [ 0.0001508300000000, 0.0000010400000000, 0.0000540200000000 ] - [ 0.0000072100000000, -0.0000084400000000, -0.0000937700000000 ] - [ -0.0000112400000000, 0.0000761900000000, -0.0002301900000000 ] - [ 0.0002518600000000, 0.0004360600000000, -0.0000099000000000 ] - [ 0.0002960000000000, 0.0000801000000000, 0.0003360100000000 ] - [ 0.0000332600000000, 0.0004376800000000, 0.0001139800000000 ] - [ -0.0000348100000000, 0.0000031100000000, 0.0003069300000000 ] - [ -0.0001928300000000, -0.0000037000000000, 0.0003239700000000 ] - [ -0.0002732200000000, 0.0000025000000000, 0.0003471000000000 ] - [ -0.0001162400000000, -0.0000033100000000, 0.0003273100000000 ] - [ 0.0002032500000000, 0.0020642600000000, -0.0012818800000000 ] - [ -0.0001884600000000, 0.0000006400000000, 0.0003259600000000 ] - [ -0.0005252500000000, 0.0020642800000000, 0.0019065300000000 ] - [ -0.0001199100000000, 0.0000009300000000, 0.0003269800000000 ] - [ -0.0025027700000000, 0.0020663800000000, 0.0011955900000000 ] - [ 0.0003245200000000, 0.0000022900000000, 0.0003176000000000 ] - [ 0.0031385900000000, 0.0020627400000000, -0.0005013900000000 ] - [ 0.0003444400000000, 0.0000033200000000, 0.0003650300000000 ] - [ 0.0003469700000000, -0.0000038600000000, 0.0002759000000000 ] - [ 0.0003395800000000, 0.0000008400000000, 0.0003519800000000 ] - [ 0.0003220000000000, -0.0000031400000000, 0.0004085100000000 ] - [ 0.0003320300000000, 0.0000007300000000, 0.0003345000000000 ] - [ -0.0022226700000000, 0.0045472700000000, 0.0007083300000000 ] - [ -0.0001509200000000, 0.0000152400000000, -0.0000003600000000 ] - [ -0.0001567100000000, -0.0021359400000000, 0.0000039300000000 ] - [ -0.0001497900000000, -0.0000145900000000, -0.0000008100000000 ] - [ -0.0001517700000000, 0.0000545200000000, -0.0000017800000000 ] - [ -0.0001493700000000, 0.0001032000000000, -0.0000033400000000 ] - [ -0.0001467600000000, -0.0000349700000000, -0.0000051900000000 ] - [ -0.0001521900000000, -0.0000943100000000, -0.0000016600000000 ] - [ 0.0000316900000000, 0.0013847500000000, 0.0002751400000000 ] - [ 0.0000544300000000, 0.0002420600000000, 0.0002716000000000 ] - [ 0.0000512400000000, -0.0010948000000000, 0.0002697500000000 ] - [ 0.0000414700000000, -0.0005240500000000, 0.0002696400000000 ] - [ 0.0000421600000000, 0.0001676700000000, 0.0002641800000000 ] - [ 0.0000444300000000, 0.0000570100000000, 0.0002669800000000 ] - [ 0.0000448600000000, -0.0002073600000000, 0.0002673300000000 ] - [ 0.0000447500000000, -0.0000592700000000, 0.0002673700000000 ] - [ 0.0004408200000000, 0.0000335900000000, 0.0005241800000000 ] - [ 0.0004461600000000, 0.0005604000000000, 0.0005276100000000 ] - [ 0.0004419600000000, -0.0000369700000000, 0.0005236700000000 ] - [ 0.0004391100000000, -0.0003155000000000, 0.0005199300000000 ] - [ 0.0004401100000000, 0.0004759600000000, 0.0005169700000000 ] - [ 0.0004442900000000, -0.0001034400000000, 0.0005225200000000 ] - [ 0.0004358000000000, -0.0003543600000000, 0.0005196200000000 ] - [ 0.0004421300000000, 0.0002377400000000, 0.0005231500000000 ] - [ 0.0001314600000000, -0.0000040200000000, 0.0000153700000000 ] - [ 0.0002553500000000, -0.0000170500000000, -0.0003943300000000 ] - [ 0.0001702900000000, -0.0000052700000000, -0.0000169300000000 ] - [ 0.0000418100000000, -0.0000206500000000, 0.0003876800000000 ] - [ 0.0004019600000000, -0.0000412600000000, 0.0001883900000000 ] - [ 0.0015248300000000, 0.0009773400000000, -0.0006034200000000 ] - [ -0.0001027500000000, -0.0000466700000000, -0.0001864500000000 ] - [ -0.0012314400000000, 0.0009544400000000, 0.0006131200000000 ] - [ 0.0000347100000000, -0.0000226400000000, -0.0005849400000000 ] - [ -0.0000361700000000, -0.0000069300000000, -0.0004110100000000 ] - [ -0.0001168500000000, -0.0000257500000000, 0.0000458000000000 ] - [ -0.0000598300000000, -0.0000102400000000, -0.0001295700000000 ] - [ -0.0005043300000000, -0.0007582900000000, 0.0005407500000000 ] - [ 0.0000011700000000, 0.0000003200000000, -0.0002661200000000 ] - [ 0.0004234800000000, -0.0007750200000000, -0.0010663300000000 ] - [ -0.0000916400000000, -0.0000006800000000, -0.0002730400000000 ] - [ 0.0009909000000000, -0.0046493300000000, -0.0063652000000000 ] - [ -0.0004289900000000, -0.0000019500000000, -0.0005011200000000 ] - [ -0.0018668200000000, -0.0046684400000000, 0.0052725800000000 ] - [ -0.0004494800000000, -0.0000035400000000, -0.0005404600000000 ] - [ -0.0006022300000000, -0.0001146500000000, -0.0004682300000000 ] - [ -0.0004166300000000, 0.0000017500000000, -0.0005272000000000 ] - [ -0.0002738200000000, -0.0001240000000000, -0.0005790800000000 ] - [ -0.0004689000000000, 0.0000008100000000, -0.0005217800000000 ]- atom: 17 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ -0.0021972400000000, 0.0000000000000000, 0.0060727900000000 ] - [ -0.0002648300000000, 0.0000000000000000, 0.0001204200000000 ] - [ -0.0004960700000000, 0.0000000000000000, 0.0021069000000000 ] - [ -0.0001876500000000, 0.0000000000000000, 0.0002617800000000 ] - [ -0.0046094500000000, 0.0000000000000000, 0.0017182300000000 ] - [ 0.0008809300000000, 0.0000000000000000, -0.0003254600000000 ] - [ -0.0016760600000000, 0.0000000000000000, 0.0002055800000000 ] - [ 0.0004774700000000, 0.0000000000000000, -0.0002371700000000 ] - [ -0.0011644200000000, 0.0003827400000000, -0.0003392900000000 ] - [ 0.0017289800000000, -0.0009845000000000, -0.0031260400000000 ] - [ -0.0011644200000000, -0.0003827400000000, -0.0003392900000000 ] - [ 0.0017289800000000, 0.0009845000000000, -0.0031260400000000 ] - [ 0.0005935200000000, -0.0002579400000000, 0.0012706900000000 ] - [ -0.0001886700000000, 0.0000262000000000, 0.0007070200000000 ] - [ 0.0005935200000000, 0.0002579400000000, 0.0012706900000000 ] - [ -0.0001886700000000, -0.0000262000000000, 0.0007070200000000 ] - [ 0.3202686000000000, 0.0000000000000000, -0.1281281600000000 ] - [ -0.0001791800000000, 0.0000000000000000, -0.0000057400000000 ] - [ 0.0002420800000000, 0.0000000000000000, -0.0009077200000000 ] - [ -0.0001761200000000, 0.0000000000000000, -0.0000352500000000 ] - [ -0.0002482600000000, 0.0000000000000000, -0.0000041300000000 ] - [ -0.0000670500000000, 0.0000000000000000, 0.0000268800000000 ] - [ -0.0002433500000000, 0.0000000000000000, 0.0000096700000000 ] - [ -0.0000997900000000, 0.0000000000000000, -0.0000219900000000 ] - [ -0.0001684000000000, 0.0000000000000000, -0.0011406100000000 ] - [ -0.0001940700000000, 0.0000000000000000, -0.0001913300000000 ] - [ 0.0000434300000000, 0.0000000000000000, -0.0005903200000000 ] - [ 0.0001321400000000, 0.0000000000000000, -0.0003898200000000 ] - [ 0.0001439200000000, 0.0000000000000000, -0.0002987100000000 ] - [ 0.0002395800000000, 0.0000000000000000, -0.0002072400000000 ] - [ 0.0001217900000000, 0.0000000000000000, -0.0002900700000000 ] - [ 0.0002566600000000, 0.0000000000000000, -0.0002315600000000 ] - [ -0.0004772300000000, 0.0000000000000000, -0.0002521900000000 ] - [ -0.0002767600000000, 0.0000000000000000, -0.0004348700000000 ] - [ -0.0004705400000000, 0.0000000000000000, -0.0002820700000000 ] - [ -0.0002715900000000, 0.0000000000000000, -0.0004117400000000 ] - [ 0.0005287800000000, 0.0000000000000000, 0.0010209200000000 ] - [ -0.0003555100000000, 0.0000000000000000, -0.0003746300000000 ] - [ -0.0000530800000000, 0.0000000000000000, -0.0004675600000000 ] - [ -0.0003478900000000, 0.0000000000000000, -0.0003689800000000 ] - [ 0.0000543500000000, 0.0000051800000000, 0.0001363100000000 ] - [ 0.0002319600000000, 0.0000599600000000, 0.0001635500000000 ] - [ 0.0000543500000000, -0.0000051800000000, 0.0001363100000000 ] - [ 0.0002319600000000, -0.0000599600000000, 0.0001635500000000 ] - [ 0.0003714000000000, -0.0001702300000000, -0.0001210600000000 ] - [ 0.0002299200000000, -0.0001058100000000, 0.0001366700000000 ] - [ 0.0003714000000000, 0.0001702300000000, -0.0001210600000000 ] - [ 0.0002299200000000, 0.0001058100000000, 0.0001366700000000 ] - [ -0.0001673100000000, -0.0000098200000000, 0.0003885200000000 ] - [ -0.0000138500000000, 0.0000131900000000, 0.0004197900000000 ] - [ -0.0001673100000000, 0.0000098200000000, 0.0003885200000000 ] - [ -0.0000138500000000, -0.0000131900000000, 0.0004197900000000 ] - [ -0.0000371800000000, -0.0028159100000000, 0.0008561900000000 ] - [ -0.0002048800000000, 0.0000031600000000, 0.0002910000000000 ] - [ -0.0000371800000000, 0.0028159100000000, 0.0008561900000000 ] - [ -0.0002048800000000, -0.0000031600000000, 0.0002910000000000 ] - [ -0.0001780400000000, 0.0011949000000000, -0.0002201500000000 ] - [ 0.0002888400000000, -0.0000417600000000, 0.0003244200000000 ] - [ -0.0001780400000000, -0.0011949000000000, -0.0002201500000000 ] - [ 0.0002888400000000, 0.0000417600000000, 0.0003244200000000 ] - [ 0.0001835700000000, 0.0000209600000000, 0.0004447900000000 ] - [ 0.0003943300000000, 0.0000189400000000, 0.0003888200000000 ] - [ 0.0001835700000000, -0.0000209600000000, 0.0004447900000000 ] - [ 0.0003943300000000, -0.0000189400000000, 0.0003888200000000 ] - [ -0.3161998100000000, 0.0000000000000000, 0.1267251700000000 ] - [ 0.0000769000000000, 0.0000000000000000, 0.0002661300000000 ] - [ -0.0004005900000000, 0.0000000000000000, 0.0011549700000000 ] - [ -0.0000089500000000, 0.0000000000000000, 0.0002672900000000 ] - [ 0.0000726800000000, 0.0000000000000000, -0.0006029800000000 ] - [ -0.0002942400000000, 0.0000000000000000, -0.0003807700000000 ] - [ 0.0000529000000000, 0.0000000000000000, -0.0005948800000000 ] - [ -0.0003003600000000, 0.0000000000000000, -0.0002798500000000 ] - [ 0.0021778400000000, 0.0000000000000000, 0.0002497200000000 ] - [ 0.0014595200000000, 0.0000000000000000, 0.0010341100000000 ] - [ 0.0009256500000000, 0.0000000000000000, 0.0005316400000000 ] - [ 0.0001801100000000, 0.0000000000000000, 0.0002770800000000 ] - [ 0.0003160100000000, 0.0000000000000000, -0.0000801100000000 ] - [ -0.0001365400000000, 0.0000000000000000, 0.0000263200000000 ] - [ 0.0002150800000000, 0.0000000000000000, -0.0002419800000000 ] - [ -0.0001412700000000, 0.0000000000000000, 0.0000516000000000 ] - [ 0.0009194400000000, 0.0000000000000000, 0.0002932700000000 ] - [ -0.0007383600000000, 0.0000000000000000, 0.0007119200000000 ] - [ 0.0008239300000000, 0.0000000000000000, 0.0003198200000000 ] - [ -0.0008695900000000, 0.0000000000000000, 0.0008524200000000 ] - [ -0.0002151500000000, 0.0000000000000000, -0.0000498200000000 ] - [ 0.0006982400000000, 0.0000000000000000, 0.0003615500000000 ] - [ -0.0001542000000000, 0.0000000000000000, 0.0005472900000000 ] - [ 0.0007455300000000, 0.0000000000000000, 0.0003379300000000 ] - [ 0.0002503600000000, 0.0000035500000000, -0.0003331900000000 ] - [ -0.0000748800000000, -0.0000844300000000, -0.0006871100000000 ] - [ 0.0002503600000000, -0.0000035500000000, -0.0003331900000000 ] - [ -0.0000748800000000, 0.0000844300000000, -0.0006871100000000 ] - [ 0.0000577000000000, 0.0000532900000000, 0.0005486000000000 ] - [ 0.0001103800000000, -0.0000206100000000, 0.0000611500000000 ] - [ 0.0000577000000000, -0.0000532900000000, 0.0005486000000000 ] - [ 0.0001103800000000, 0.0000206100000000, 0.0000611500000000 ] - [ 0.0004950200000000, -0.0000588500000000, -0.0004610600000000 ] - [ -0.0002158200000000, -0.0000657400000000, -0.0001199500000000 ] - [ 0.0004950200000000, 0.0000588500000000, -0.0004610600000000 ] - [ -0.0002158200000000, 0.0000657400000000, -0.0001199500000000 ] - [ 0.0005436800000000, 0.0019495100000000, -0.0019224500000000 ] - [ -0.0000806000000000, 0.0000169700000000, -0.0002824800000000 ] - [ 0.0005436800000000, -0.0019495100000000, -0.0019224500000000 ] - [ -0.0000806000000000, -0.0000169700000000, -0.0002824800000000 ] - [ -0.0020075100000000, -0.0030942000000000, -0.0003876600000000 ] - [ -0.0001485600000000, 0.0000557800000000, -0.0005457700000000 ] - [ -0.0020075100000000, 0.0030942000000000, -0.0003876600000000 ] - [ -0.0001485600000000, -0.0000557800000000, -0.0005457700000000 ] - [ -0.0000037700000000, -0.0002732700000000, -0.0008958900000000 ] - [ -0.0007885500000000, 0.0000581500000000, -0.0005572400000000 ] - [ -0.0000037700000000, 0.0002732700000000, -0.0008958900000000 ] - [ -0.0007885500000000, -0.0000581500000000, -0.0005572400000000 ]- atom: 17 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ 0.0022239000000000, 0.0000000000000000, -0.0059561400000000 ] - [ 0.0003056200000000, 0.0000000000000000, -0.0000930400000000 ] - [ 0.0005338600000000, 0.0000000000000000, -0.0020297700000000 ] - [ 0.0002257400000000, 0.0000000000000000, -0.0002369600000000 ] - [ 0.0047250400000000, 0.0000000000000000, -0.0016550900000000 ] - [ -0.0008371500000000, 0.0000000000000000, 0.0003613200000000 ] - [ 0.0017429100000000, 0.0000000000000000, -0.0001643900000000 ] - [ -0.0004310000000000, 0.0000000000000000, 0.0002691600000000 ] - [ 0.0011005500000000, -0.0003826000000000, 0.0003026400000000 ] - [ -0.0018353400000000, 0.0008684200000000, 0.0030128200000000 ] - [ 0.0011005500000000, 0.0003826000000000, 0.0003026400000000 ] - [ -0.0018353400000000, -0.0008684200000000, 0.0030128200000000 ] - [ -0.0006427400000000, 0.0002607700000000, -0.0013063200000000 ] - [ 0.0001323700000000, -0.0000190900000000, -0.0007275100000000 ] - [ -0.0006427400000000, -0.0002607700000000, -0.0013063200000000 ] - [ 0.0001323700000000, 0.0000190900000000, -0.0007275100000000 ] - [ -0.3394705200000000, 0.0000000000000000, 0.1304564900000000 ] - [ -0.0001089800000000, 0.0000000000000000, -0.0000979600000000 ] - [ -0.0005232700000000, 0.0000000000000000, 0.0007925300000000 ] - [ -0.0001070800000000, 0.0000000000000000, -0.0000706300000000 ] - [ -0.0000318500000000, 0.0000000000000000, -0.0001008700000000 ] - [ -0.0002165700000000, 0.0000000000000000, -0.0001338100000000 ] - [ -0.0000510800000000, 0.0000000000000000, -0.0001101800000000 ] - [ -0.0001821400000000, 0.0000000000000000, -0.0000841300000000 ] - [ 0.0004856100000000, 0.0000000000000000, 0.0004797600000000 ] - [ 0.0004903600000000, 0.0000000000000000, -0.0004509500000000 ] - [ 0.0002630500000000, 0.0000000000000000, -0.0000696800000000 ] - [ 0.0001765200000000, 0.0000000000000000, -0.0002712700000000 ] - [ 0.0001623600000000, 0.0000000000000000, -0.0003483400000000 ] - [ 0.0000683500000000, 0.0000000000000000, -0.0004365100000000 ] - [ 0.0001857000000000, 0.0000000000000000, -0.0003592900000000 ] - [ 0.0000522800000000, 0.0000000000000000, -0.0004219000000000 ] - [ -0.0001928900000000, 0.0000000000000000, -0.0004315200000000 ] - [ -0.0003978600000000, 0.0000000000000000, -0.0002442300000000 ] - [ -0.0002029400000000, 0.0000000000000000, -0.0004046800000000 ] - [ -0.0003942200000000, 0.0000000000000000, -0.0002720200000000 ] - [ -0.0012160900000000, 0.0000000000000000, -0.0017133500000000 ] - [ -0.0003210100000000, 0.0000000000000000, -0.0003146300000000 ] - [ -0.0006110400000000, 0.0000000000000000, -0.0002118800000000 ] - [ -0.0003207300000000, 0.0000000000000000, -0.0003127700000000 ] - [ 0.0002243900000000, -0.0000054900000000, -0.0000282300000000 ] - [ 0.0000496300000000, -0.0000610100000000, -0.0000567800000000 ] - [ 0.0002243900000000, 0.0000054900000000, -0.0000282300000000 ] - [ 0.0000496300000000, 0.0000610100000000, -0.0000567800000000 ] - [ -0.0000870600000000, 0.0001701500000000, 0.0002273400000000 ] - [ 0.0000476400000000, 0.0001100000000000, -0.0000292500000000 ] - [ -0.0000870600000000, -0.0001701500000000, 0.0002273400000000 ] - [ 0.0000476400000000, -0.0001100000000000, -0.0000292500000000 ] - [ -0.0001401500000000, 0.0000107300000000, 0.0002664800000000 ] - [ -0.0002927100000000, -0.0000138900000000, 0.0002321500000000 ] - [ -0.0001401500000000, -0.0000107300000000, 0.0002664800000000 ] - [ -0.0002927100000000, 0.0000138900000000, 0.0002321500000000 ] - [ -0.0002717900000000, 0.0028332800000000, -0.0001881800000000 ] - [ -0.0001046200000000, -0.0000033800000000, 0.0003640100000000 ] - [ -0.0002717900000000, -0.0028332800000000, -0.0001881800000000 ] - [ -0.0001046200000000, 0.0000033800000000, 0.0003640100000000 ] - [ 0.0008473000000000, -0.0011905300000000, 0.0008876100000000 ] - [ 0.0003802300000000, 0.0000427900000000, 0.0003609100000000 ] - [ 0.0008473000000000, 0.0011905300000000, 0.0008876100000000 ] - [ 0.0003802300000000, -0.0000427900000000, 0.0003609100000000 ] - [ 0.0004850000000000, -0.0000216000000000, 0.0002391800000000 ] - [ 0.0002796300000000, -0.0000184800000000, 0.0002998300000000 ] - [ 0.0004850000000000, 0.0000216000000000, 0.0002391800000000 ] - [ 0.0002796300000000, 0.0000184800000000, 0.0002998300000000 ] - [ 0.3349400700000000, 0.0000000000000000, -0.1291531400000000 ] - [ -0.0003638200000000, 0.0000000000000000, -0.0002630700000000 ] - [ 0.0000912800000000, 0.0000000000000000, -0.0011461100000000 ] - [ -0.0002857500000000, 0.0000000000000000, -0.0002613900000000 ] - [ -0.0003754300000000, 0.0000000000000000, 0.0006011300000000 ] - [ -0.0000034400000000, 0.0000000000000000, 0.0003848700000000 ] - [ -0.0003312600000000, 0.0000000000000000, 0.0005807400000000 ] - [ 0.0000006200000000, 0.0000000000000000, 0.0002865700000000 ] - [ -0.0020766500000000, 0.0000000000000000, 0.0002983500000000 ] - [ -0.0013639200000000, 0.0000000000000000, -0.0005069000000000 ] - [ -0.0008242100000000, 0.0000000000000000, 0.0000149800000000 ] - [ -0.0000894100000000, 0.0000000000000000, 0.0002762700000000 ] - [ -0.0002373600000000, 0.0000000000000000, 0.0006059700000000 ] - [ 0.0002210400000000, 0.0000000000000000, 0.0004973500000000 ] - [ -0.0001319900000000, 0.0000000000000000, 0.0007777600000000 ] - [ 0.0002241300000000, 0.0000000000000000, 0.0004864300000000 ] - [ -0.0000301000000000, 0.0000000000000000, 0.0007438700000000 ] - [ 0.0016249200000000, 0.0000000000000000, 0.0003623900000000 ] - [ 0.0000702300000000, 0.0000000000000000, 0.0007206800000000 ] - [ 0.0017261900000000, 0.0000000000000000, 0.0001862300000000 ] - [ 0.0011107500000000, 0.0000000000000000, 0.0010963500000000 ] - [ 0.0002006600000000, 0.0000000000000000, 0.0006767100000000 ] - [ 0.0010273600000000, 0.0000000000000000, 0.0004895400000000 ] - [ 0.0001377000000000, 0.0000000000000000, 0.0006901700000000 ] - [ 0.0000547900000000, -0.0000031500000000, 0.0003274100000000 ] - [ 0.0003712000000000, 0.0000883600000000, 0.0006719300000000 ] - [ 0.0000547900000000, 0.0000031500000000, 0.0003274100000000 ] - [ 0.0003712000000000, -0.0000883600000000, 0.0006719300000000 ] - [ 0.0002414200000000, -0.0000523000000000, -0.0005469100000000 ] - [ 0.0002113100000000, 0.0000439600000000, -0.0000811600000000 ] - [ 0.0002414200000000, 0.0000523000000000, -0.0005469100000000 ] - [ 0.0002113100000000, -0.0000439600000000, -0.0000811600000000 ] - [ -0.0005712700000000, 0.0000598400000000, -0.0000811500000000 ] - [ 0.0001332100000000, 0.0000688900000000, -0.0004080000000000 ] - [ -0.0005712700000000, -0.0000598400000000, -0.0000811500000000 ] - [ 0.0001332100000000, -0.0000688900000000, -0.0004080000000000 ] - [ -0.0006397700000000, -0.0019662100000000, 0.0013923100000000 ] - [ 0.0000002200000000, -0.0000157800000000, -0.0002577400000000 ] - [ -0.0006397700000000, 0.0019662100000000, 0.0013923100000000 ] - [ 0.0000002200000000, 0.0000157800000000, -0.0002577400000000 ] - [ 0.0010858100000000, 0.0030458500000000, -0.0006473000000000 ] - [ -0.0007287800000000, -0.0000555700000000, -0.0004955600000000 ] - [ 0.0010858100000000, -0.0030458500000000, -0.0006473000000000 ] - [ -0.0007287800000000, 0.0000555700000000, -0.0004955600000000 ] - [ -0.0008731400000000, 0.0002834700000000, -0.0001497400000000 ] - [ -0.0001005700000000, -0.0000569000000000, -0.0004853000000000 ] - [ -0.0008731400000000, -0.0002834700000000, -0.0001497400000000 ] - [ -0.0001005700000000, 0.0000569000000000, -0.0004853000000000 ]- atom: 25 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ -0.0000044900000000, 0.0000000000000000, 0.0039323100000000 ] - [ -0.0000620400000000, 0.0000000000000000, -0.0002130600000000 ] - [ -0.0005815600000000, 0.0000000000000000, 0.0010268300000000 ] - [ 0.0003762400000000, 0.0000000000000000, -0.0001237200000000 ] - [ 0.0007528900000000, 0.0000000000000000, -0.0008578600000000 ] - [ 0.0014245700000000, 0.0000000000000000, 0.0049807200000000 ] - [ 0.0004330200000000, 0.0000000000000000, -0.0003506600000000 ] - [ 0.0008487900000000, 0.0000000000000000, 0.0011371000000000 ] - [ 0.0018660200000000, -0.0029761700000000, -0.0063831500000000 ] - [ 0.0010655600000000, 0.0003638800000000, 0.0004414700000000 ] - [ 0.0018660200000000, 0.0029761700000000, -0.0063831500000000 ] - [ 0.0010655600000000, -0.0003638800000000, 0.0004414700000000 ] - [ -0.0005448000000000, 0.0004699900000000, -0.0001311700000000 ] - [ 0.0005032400000000, -0.0000756000000000, 0.0001731200000000 ] - [ -0.0005448000000000, -0.0004699900000000, -0.0001311700000000 ] - [ 0.0005032400000000, 0.0000756000000000, 0.0001731200000000 ] - [ 0.0014280200000000, 0.0000000000000000, 0.0004687900000000 ] - [ -0.0004020100000000, 0.0000000000000000, -0.0005914900000000 ] - [ -0.0001596000000000, 0.0000000000000000, -0.0001888000000000 ] - [ -0.0001296200000000, 0.0000000000000000, -0.0000702400000000 ] - [ -0.0001259500000000, 0.0000000000000000, -0.0000548500000000 ] - [ -0.0002080800000000, 0.0000000000000000, 0.0000082300000000 ] - [ -0.0001485600000000, 0.0000000000000000, -0.0000918700000000 ] - [ -0.0001646300000000, 0.0000000000000000, 0.0000510800000000 ] - [ -0.0325371500000000, 0.0000000000000000, 0.0830222800000000 ] - [ 0.0003388200000000, 0.0000000000000000, -0.0003075000000000 ] - [ -0.0002235900000000, 0.0000000000000000, -0.0007330700000000 ] - [ 0.0002234800000000, 0.0000000000000000, -0.0003122200000000 ] - [ 0.0001421000000000, 0.0000000000000000, -0.0002919700000000 ] - [ 0.0000770700000000, 0.0000000000000000, -0.0002949900000000 ] - [ 0.0001764200000000, 0.0000000000000000, -0.0003403600000000 ] - [ 0.0001105600000000, 0.0000000000000000, -0.0002966400000000 ] - [ -0.0004422300000000, 0.0000000000000000, 0.0002845000000000 ] - [ -0.0003530800000000, 0.0000000000000000, -0.0003606900000000 ] - [ -0.0004250800000000, 0.0000000000000000, -0.0003849200000000 ] - [ -0.0003524500000000, 0.0000000000000000, -0.0003105000000000 ] - [ 0.0004085000000000, 0.0000000000000000, -0.0013381400000000 ] - [ -0.0001869200000000, 0.0000000000000000, -0.0002810700000000 ] - [ -0.0005819500000000, 0.0000000000000000, -0.0003370400000000 ] - [ -0.0002156500000000, 0.0000000000000000, -0.0003645500000000 ] - [ 0.0001444200000000, 0.0001196400000000, 0.0000386900000000 ] - [ 0.0001101200000000, -0.0000380900000000, 0.0001937800000000 ] - [ 0.0001444200000000, -0.0001196400000000, 0.0000386900000000 ] - [ 0.0001101200000000, 0.0000380900000000, 0.0001937800000000 ] - [ -0.0004926300000000, 0.0003544200000000, -0.0001605000000000 ] - [ 0.0002106900000000, -0.0000339700000000, 0.0000339500000000 ] - [ -0.0004926300000000, -0.0003544200000000, -0.0001605000000000 ] - [ 0.0002106900000000, 0.0000339700000000, 0.0000339500000000 ] - [ -0.0000480000000000, -0.0000004000000000, 0.0004013600000000 ] - [ -0.0001804000000000, 0.0000057400000000, 0.0003736700000000 ] - [ -0.0000480000000000, 0.0000004000000000, 0.0004013600000000 ] - [ -0.0001804000000000, -0.0000057400000000, 0.0003736700000000 ] - [ -0.0000360100000000, 0.0003223100000000, 0.0002142500000000 ] - [ 0.0000110300000000, -0.0001940800000000, 0.0003917300000000 ] - [ -0.0000360100000000, -0.0003223100000000, 0.0002142500000000 ] - [ 0.0000110300000000, 0.0001940800000000, 0.0003917300000000 ] - [ 0.0001026200000000, 0.0021355600000000, 0.0008041600000000 ] - [ 0.0004978900000000, -0.0000628100000000, 0.0003144600000000 ] - [ 0.0001026200000000, -0.0021355600000000, 0.0008041600000000 ] - [ 0.0004978900000000, 0.0000628100000000, 0.0003144600000000 ] - [ 0.0003450800000000, 0.0000055600000000, 0.0003270600000000 ] - [ 0.0003428500000000, -0.0000155800000000, 0.0003601300000000 ] - [ 0.0003450800000000, -0.0000055600000000, 0.0003270600000000 ] - [ 0.0003428500000000, 0.0000155800000000, 0.0003601300000000 ] - [ -0.0010815900000000, 0.0000000000000000, -0.0002874700000000 ] - [ -0.0019687500000000, 0.0000000000000000, 0.0007739100000000 ] - [ -0.0003760600000000, 0.0000000000000000, 0.0001738900000000 ] - [ -0.0002355400000000, 0.0000000000000000, 0.0006657900000000 ] - [ -0.0003123800000000, 0.0000000000000000, -0.0000101800000000 ] - [ -0.0000527200000000, 0.0000000000000000, 0.0000019700000000 ] - [ -0.0002137900000000, 0.0000000000000000, -0.0001812200000000 ] - [ -0.0000416500000000, 0.0000000000000000, -0.0001140900000000 ] - [ 0.0267602300000000, 0.0000000000000000, -0.0756228200000000 ] - [ -0.0004545700000000, 0.0000000000000000, 0.0001814200000000 ] - [ 0.0008120000000000, 0.0000000000000000, 0.0007807400000000 ] - [ -0.0003006100000000, 0.0000000000000000, 0.0002400800000000 ] - [ 0.0001044000000000, 0.0000000000000000, 0.0003973000000000 ] - [ -0.0001665900000000, 0.0000000000000000, -0.0000525300000000 ] - [ 0.0000971300000000, 0.0000000000000000, 0.0003484100000000 ] - [ -0.0001569300000000, 0.0000000000000000, -0.0000102900000000 ] - [ 0.0026631000000000, 0.0000000000000000, -0.0004110400000000 ] - [ 0.0006191100000000, 0.0000000000000000, 0.0000313000000000 ] - [ 0.0002387900000000, 0.0000000000000000, 0.0009741200000000 ] - [ 0.0003038100000000, 0.0000000000000000, 0.0001382300000000 ] - [ 0.0009915900000000, 0.0000000000000000, 0.0012699100000000 ] - [ 0.0000894800000000, 0.0000000000000000, 0.0005597200000000 ] - [ 0.0011542500000000, 0.0000000000000000, -0.0000712200000000 ] - [ 0.0001033600000000, 0.0000000000000000, 0.0005971600000000 ] - [ 0.0002003800000000, -0.0001505700000000, 0.0000306900000000 ] - [ 0.0001692100000000, 0.0006195700000000, -0.0002293800000000 ] - [ 0.0002003800000000, 0.0001505700000000, 0.0000306900000000 ] - [ 0.0001692100000000, -0.0006195700000000, -0.0002293800000000 ] - [ 0.0000425200000000, 0.0032967900000000, -0.0013335600000000 ] - [ -0.0001369800000000, -0.0000656800000000, 0.0001341700000000 ] - [ 0.0000425200000000, -0.0032967900000000, -0.0013335600000000 ] - [ -0.0001369800000000, 0.0000656800000000, 0.0001341700000000 ] - [ -0.0002306700000000, -0.0001203100000000, -0.0001882200000000 ] - [ -0.0001983100000000, -0.0000354600000000, -0.0003911100000000 ] - [ -0.0002306700000000, 0.0001203100000000, -0.0001882200000000 ] - [ -0.0001983100000000, 0.0000354600000000, -0.0003911100000000 ] - [ -0.0000939800000000, -0.0003229600000000, 0.0000545600000000 ] - [ -0.0005234700000000, 0.0001526900000000, -0.0005215300000000 ] - [ -0.0000939800000000, 0.0003229600000000, 0.0000545600000000 ] - [ -0.0005234700000000, -0.0001526900000000, -0.0005215300000000 ] - [ -0.0006237600000000, -0.0013176300000000, -0.0018418800000000 ] - [ -0.0007534200000000, 0.0001302100000000, -0.0001500700000000 ] - [ -0.0006237600000000, 0.0013176300000000, -0.0018418800000000 ] - [ -0.0007534200000000, -0.0001302100000000, -0.0001500700000000 ] - [ -0.0006470100000000, -0.0000140300000000, -0.0003857800000000 ] - [ -0.0001081600000000, -0.0000246300000000, -0.0009652600000000 ] - [ -0.0006470100000000, 0.0000140300000000, -0.0003857800000000 ] - [ -0.0001081600000000, 0.0000246300000000, -0.0009652600000000 ]- atom: 25 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ 0.0000166100000000, 0.0000000000000000, -0.0038723400000000 ] - [ 0.0001060600000000, 0.0000000000000000, 0.0002533800000000 ] - [ 0.0006225700000000, 0.0000000000000000, -0.0009948900000000 ] - [ -0.0003330900000000, 0.0000000000000000, 0.0001597200000000 ] - [ -0.0007084600000000, 0.0000000000000000, 0.0008814400000000 ] - [ -0.0013366800000000, 0.0000000000000000, -0.0049657700000000 ] - [ -0.0003880200000000, 0.0000000000000000, 0.0003793700000000 ] - [ -0.0007844800000000, 0.0000000000000000, -0.0010944300000000 ] - [ -0.0018930300000000, 0.0030749500000000, 0.0063811300000000 ] - [ -0.0011157000000000, -0.0003534800000000, -0.0004708800000000 ] - [ -0.0018930300000000, -0.0030749500000000, 0.0063811300000000 ] - [ -0.0011157000000000, 0.0003534800000000, -0.0004708800000000 ] - [ 0.0004886800000000, -0.0004726000000000, 0.0001127700000000 ] - [ -0.0005514500000000, 0.0000822700000000, -0.0002049100000000 ] - [ 0.0004886800000000, 0.0004726000000000, 0.0001127700000000 ] - [ -0.0005514500000000, -0.0000822700000000, -0.0002049100000000 ] - [ -0.0017023000000000, 0.0000000000000000, -0.0005730700000000 ] - [ 0.0001198700000000, 0.0000000000000000, 0.0004966000000000 ] - [ -0.0001264300000000, 0.0000000000000000, 0.0000825000000000 ] - [ -0.0001551000000000, 0.0000000000000000, -0.0000355100000000 ] - [ -0.0001560800000000, 0.0000000000000000, -0.0000521700000000 ] - [ -0.0000762700000000, 0.0000000000000000, -0.0001126100000000 ] - [ -0.0001422000000000, 0.0000000000000000, -0.0000116900000000 ] - [ -0.0001183900000000, 0.0000000000000000, -0.0001560200000000 ] - [ 0.0308276600000000, 0.0000000000000000, -0.0806606400000000 ] - [ -0.0000331800000000, 0.0000000000000000, -0.0003369600000000 ] - [ 0.0005301800000000, 0.0000000000000000, 0.0000776500000000 ] - [ 0.0000851900000000, 0.0000000000000000, -0.0003441600000000 ] - [ 0.0001659600000000, 0.0000000000000000, -0.0003560200000000 ] - [ 0.0002306400000000, 0.0000000000000000, -0.0003521200000000 ] - [ 0.0001318100000000, 0.0000000000000000, -0.0003090000000000 ] - [ 0.0001976100000000, 0.0000000000000000, -0.0003556500000000 ] - [ -0.0002220800000000, 0.0000000000000000, -0.0009742000000000 ] - [ -0.0003188200000000, 0.0000000000000000, -0.0003253200000000 ] - [ -0.0002441200000000, 0.0000000000000000, -0.0003014600000000 ] - [ -0.0003163600000000, 0.0000000000000000, -0.0003731100000000 ] - [ -0.0010961500000000, 0.0000000000000000, 0.0006586600000000 ] - [ -0.0004863500000000, 0.0000000000000000, -0.0004087700000000 ] - [ -0.0000850100000000, 0.0000000000000000, -0.0003425600000000 ] - [ -0.0004528400000000, 0.0000000000000000, -0.0003202400000000 ] - [ 0.0001371700000000, -0.0001194500000000, 0.0000689200000000 ] - [ 0.0001722700000000, 0.0000385000000000, -0.0000869300000000 ] - [ 0.0001371700000000, 0.0001194500000000, 0.0000689200000000 ] - [ 0.0001722700000000, -0.0000385000000000, -0.0000869300000000 ] - [ 0.0007726300000000, -0.0003907000000000, 0.0002978900000000 ] - [ 0.0000702100000000, 0.0000344400000000, 0.0000723000000000 ] - [ 0.0007726300000000, 0.0003907000000000, 0.0002978900000000 ] - [ 0.0000702100000000, -0.0000344400000000, 0.0000723000000000 ] - [ -0.0002601300000000, 0.0000035300000000, 0.0002532400000000 ] - [ -0.0001273200000000, -0.0000059500000000, 0.0002784400000000 ] - [ -0.0002601300000000, -0.0000035300000000, 0.0002532400000000 ] - [ -0.0001273200000000, 0.0000059500000000, 0.0002784400000000 ] - [ -0.0002751400000000, -0.0003212000000000, 0.0004357600000000 ] - [ -0.0003196200000000, 0.0001974700000000, 0.0002591300000000 ] - [ -0.0002751400000000, 0.0003212000000000, 0.0004357600000000 ] - [ -0.0003196200000000, -0.0001974700000000, 0.0002591300000000 ] - [ 0.0005485500000000, -0.0021337800000000, -0.0001308300000000 ] - [ 0.0001712000000000, 0.0000648000000000, 0.0003703700000000 ] - [ 0.0005485500000000, 0.0021337800000000, -0.0001308300000000 ] - [ 0.0001712000000000, -0.0000648000000000, 0.0003703700000000 ] - [ 0.0003241200000000, -0.0000053600000000, 0.0003575300000000 ] - [ 0.0003298200000000, 0.0000162500000000, 0.0003268000000000 ] - [ 0.0003241200000000, 0.0000053600000000, 0.0003575300000000 ] - [ 0.0003298200000000, -0.0000162500000000, 0.0003268000000000 ] - [ 0.0007803000000000, 0.0000000000000000, 0.0002888500000000 ] - [ 0.0016967500000000, 0.0000000000000000, -0.0007696600000000 ] - [ 0.0000805400000000, 0.0000000000000000, -0.0001706800000000 ] - [ -0.0000663900000000, 0.0000000000000000, -0.0006537700000000 ] - [ 0.0000126600000000, 0.0000000000000000, 0.0000114000000000 ] - [ -0.0002444600000000, 0.0000000000000000, -0.0000080900000000 ] - [ -0.0000718600000000, 0.0000000000000000, 0.0001774100000000 ] - [ -0.0002593200000000, 0.0000000000000000, 0.0001113800000000 ] - [ -0.0245433100000000, 0.0000000000000000, 0.0730799700000000 ] - [ 0.0005427300000000, 0.0000000000000000, 0.0003392000000000 ] - [ -0.0007317200000000, 0.0000000000000000, -0.0002316900000000 ] - [ 0.0003879600000000, 0.0000000000000000, 0.0003034600000000 ] - [ -0.0000135300000000, 0.0000000000000000, 0.0001324200000000 ] - [ 0.0002508000000000, 0.0000000000000000, 0.0005822300000000 ] - [ -0.0000067800000000, 0.0000000000000000, 0.0001852500000000 ] - [ 0.0002394600000000, 0.0000000000000000, 0.0005461000000000 ] - [ -0.0017828300000000, 0.0000000000000000, 0.0014449300000000 ] - [ 0.0002676100000000, 0.0000000000000000, 0.0010104600000000 ] - [ 0.0006485100000000, 0.0000000000000000, 0.0000587700000000 ] - [ 0.0005780700000000, 0.0000000000000000, 0.0009012700000000 ] - [ -0.0000957700000000, 0.0000000000000000, -0.0002577200000000 ] - [ 0.0007982100000000, 0.0000000000000000, 0.0004878800000000 ] - [ -0.0002794700000000, 0.0000000000000000, 0.0011032200000000 ] - [ 0.0007776700000000, 0.0000000000000000, 0.0004454200000000 ] - [ 0.0001031300000000, 0.0001500400000000, -0.0000383100000000 ] - [ 0.0001289000000000, -0.0006234600000000, 0.0002239700000000 ] - [ 0.0001031300000000, -0.0001500400000000, -0.0000383100000000 ] - [ 0.0001289000000000, 0.0006234600000000, 0.0002239700000000 ] - [ 0.0001882400000000, -0.0032584600000000, 0.0013065700000000 ] - [ 0.0004395900000000, 0.0000653600000000, -0.0001344700000000 ] - [ 0.0001882400000000, 0.0032584600000000, 0.0013065700000000 ] - [ 0.0004395900000000, -0.0000653600000000, -0.0001344700000000 ] - [ 0.0001444700000000, 0.0001344500000000, -0.0003396400000000 ] - [ 0.0001114300000000, 0.0000360000000000, -0.0001454300000000 ] - [ 0.0001444700000000, -0.0001344500000000, -0.0003396400000000 ] - [ 0.0001114300000000, -0.0000360000000000, -0.0001454300000000 ] - [ 0.0000130000000000, 0.0003240500000000, -0.0005881700000000 ] - [ 0.0004298900000000, -0.0001563800000000, -0.0000126500000000 ] - [ 0.0000130000000000, -0.0003240500000000, -0.0005881700000000 ] - [ 0.0004298900000000, 0.0001563800000000, -0.0000126500000000 ] - [ -0.0002523600000000, 0.0013072400000000, 0.0008044800000000 ] - [ -0.0001254900000000, -0.0001344600000000, -0.0008957400000000 ] - [ -0.0002523600000000, -0.0013072400000000, 0.0008044800000000 ] - [ -0.0001254900000000, 0.0001344600000000, -0.0008957400000000 ] - [ -0.0002330900000000, 0.0000142500000000, -0.0006559100000000 ] - [ -0.0007787500000000, 0.0000235300000000, -0.0000847100000000 ] - [ -0.0002330900000000, -0.0000142500000000, -0.0006559100000000 ] - [ -0.0007787500000000, -0.0000235300000000, -0.0000847100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000123000000000, 0.0010337100000000, 0.0000100400000000 ] - [ 0.0000247500000000, -0.0000441500000000, 0.0000172100000000 ] - [ 0.0000295200000000, 0.0005170600000000, 0.0000229500000000 ] - [ 0.0000216800000000, 0.0000352700000000, 0.0000173200000000 ] - [ 0.0000212000000000, -0.0002277300000000, 0.0000188400000000 ] - [ 0.0000388300000000, -0.0042450000000000, 0.0000293100000000 ] - [ 0.0000233300000000, 0.0002264600000000, 0.0000161900000000 ] - [ 0.0000164000000000, 0.0038868700000000, 0.0000032900000000 ] - [ -0.0050449500000000, 0.0026188700000000, 0.0065452100000000 ] - [ 0.0005802200000000, -0.0000171300000000, -0.0001045700000000 ] - [ 0.0049361700000000, 0.0026642800000000, -0.0065365600000000 ] - [ -0.0006344900000000, -0.0000121200000000, 0.0000699200000000 ] - [ 0.0000896400000000, -0.0000043200000000, -0.0003536200000000 ] - [ -0.0001102800000000, -0.0000024500000000, -0.0000841600000000 ] - [ -0.0001339700000000, 0.0000060900000000, 0.0003253500000000 ] - [ 0.0000566400000000, -0.0000023400000000, 0.0000447800000000 ] - [ -0.0001516500000000, -0.0007319700000000, -0.0000571900000000 ] - [ -0.0001441000000000, 0.0001993800000000, -0.0000549700000000 ] - [ -0.0001411500000000, 0.0003460000000000, -0.0000525600000000 ] - [ -0.0001427400000000, -0.0001735400000000, -0.0000528500000000 ] - [ -0.0001407800000000, 0.0000362000000000, -0.0000530900000000 ] - [ -0.0001422800000000, -0.0000376600000000, -0.0000530900000000 ] - [ -0.0001431300000000, -0.0000570100000000, -0.0000524900000000 ] - [ -0.0001413800000000, 0.0000413500000000, -0.0000538000000000 ] - [ -0.0002569800000000, -0.0099812200000000, 0.0017907800000000 ] - [ 0.0001531500000000, -0.0000110900000000, -0.0003232500000000 ] - [ 0.0001555800000000, 0.0014840100000000, -0.0003262400000000 ] - [ 0.0001536000000000, 0.0000078900000000, -0.0003255500000000 ] - [ 0.0001544000000000, 0.0000217600000000, -0.0003250400000000 ] - [ 0.0001536100000000, -0.0000287100000000, -0.0003265000000000 ] - [ 0.0001540300000000, -0.0000236700000000, -0.0003250100000000 ] - [ 0.0001539700000000, 0.0000432200000000, -0.0003265600000000 ] - [ -0.0003325100000000, 0.0001995000000000, -0.0003470900000000 ] - [ -0.0003356000000000, 0.0000361800000000, -0.0003427900000000 ] - [ -0.0003346000000000, -0.0001737300000000, -0.0003421400000000 ] - [ -0.0003350700000000, -0.0000569900000000, -0.0003420500000000 ] - [ -0.0003445400000000, -0.0007323700000000, -0.0003327600000000 ] - [ -0.0003358000000000, -0.0000374500000000, -0.0003422600000000 ] - [ -0.0003305300000000, 0.0003460700000000, -0.0003404500000000 ] - [ -0.0003359900000000, 0.0000411500000000, -0.0003427200000000 ] - [ 0.0001688600000000, 0.0000020900000000, 0.0000561000000000 ] - [ 0.0001920800000000, -0.0000038500000000, 0.0000970300000000 ] - [ 0.0001138600000000, 0.0000035200000000, 0.0000508800000000 ] - [ 0.0000921100000000, -0.0000031400000000, 0.0000083000000000 ] - [ 0.0008214200000000, 0.0020664300000000, -0.0028310500000000 ] - [ 0.0001333500000000, 0.0000008300000000, 0.0000515800000000 ] - [ -0.0005289400000000, 0.0020623100000000, 0.0029028600000000 ] - [ 0.0001513300000000, 0.0000007300000000, 0.0000540300000000 ] - [ -0.0001548300000000, 0.0004361900000000, 0.0004535600000000 ] - [ -0.0001483400000000, 0.0000007000000000, 0.0003160600000000 ] - [ -0.0001522400000000, 0.0004375200000000, 0.0002000100000000 ] - [ -0.0001596600000000, 0.0000011200000000, 0.0003337000000000 ] - [ 0.0001678300000000, 0.0000760600000000, 0.0003340000000000 ] - [ -0.0003508400000000, -0.0000103600000000, 0.0003710900000000 ] - [ -0.0004759800000000, 0.0000802400000000, 0.0003159800000000 ] - [ 0.0000408200000000, -0.0000083600000000, 0.0002810400000000 ] - [ 0.0015479400000000, 0.0020637500000000, 0.0014544400000000 ] - [ 0.0003554800000000, -0.0000034500000000, 0.0003091100000000 ] - [ -0.0008500500000000, 0.0020639700000000, -0.0007699800000000 ] - [ 0.0003124800000000, -0.0000035500000000, 0.0003722100000000 ] - [ 0.0003522200000000, 0.0000006800000000, 0.0003124400000000 ] - [ 0.0002939400000000, 0.0000029500000000, 0.0004571600000000 ] - [ 0.0003166500000000, 0.0000008900000000, 0.0003709600000000 ] - [ 0.0003762500000000, 0.0000026800000000, 0.0002286000000000 ] - [ -0.0001464300000000, 0.0004760300000000, 0.0000021400000000 ] - [ -0.0001554600000000, 0.0005607600000000, 0.0000000000000000 ] - [ -0.0001510300000000, -0.0003543000000000, -0.0000012200000000 ] - [ -0.0001465300000000, -0.0003155800000000, -0.0000010400000000 ] - [ -0.0001533100000000, -0.0001032500000000, 0.0000031900000000 ] - [ -0.0001494800000000, 0.0000337400000000, -0.0000021600000000 ] - [ -0.0001487100000000, 0.0002378100000000, -0.0000012800000000 ] - [ -0.0001523000000000, -0.0000368400000000, 0.0000002500000000 ] - [ 0.0004672400000000, 0.0045443900000000, -0.0018797100000000 ] - [ 0.0000470100000000, 0.0001031500000000, 0.0002633900000000 ] - [ 0.0000438400000000, -0.0021359200000000, 0.0002608100000000 ] - [ 0.0000468800000000, -0.0000942900000000, 0.0002667100000000 ] - [ 0.0000448800000000, 0.0000149800000000, 0.0002654000000000 ] - [ 0.0000465700000000, 0.0000544400000000, 0.0002700600000000 ] - [ 0.0000449200000000, -0.0000143200000000, 0.0002668600000000 ] - [ 0.0000471000000000, -0.0000348700000000, 0.0002710400000000 ] - [ 0.0004286300000000, 0.0002420000000000, 0.0005267500000000 ] - [ 0.0004454200000000, 0.0001675700000000, 0.0005217800000000 ] - [ 0.0004412600000000, -0.0005242200000000, 0.0005188400000000 ] - [ 0.0004406100000000, -0.0002075500000000, 0.0005223600000000 ] - [ 0.0004412000000000, 0.0013849600000000, 0.0005071200000000 ] - [ 0.0004429100000000, 0.0000569000000000, 0.0005233100000000 ] - [ 0.0004310300000000, -0.0010949700000000, 0.0005234600000000 ] - [ 0.0004428700000000, -0.0000594600000000, 0.0005237400000000 ] - [ 0.0001256800000000, -0.0000019600000000, 0.0000001200000000 ] - [ 0.0001866100000000, -0.0001149500000000, -0.0001676100000000 ] - [ 0.0001766700000000, -0.0000038100000000, -0.0000013200000000 ] - [ 0.0001137000000000, -0.0001240400000000, 0.0001745900000000 ] - [ 0.0044948500000000, -0.0046494900000000, 0.0041610800000000 ] - [ 0.0001390300000000, 0.0000016300000000, 0.0000256800000000 ] - [ -0.0041556500000000, -0.0046684100000000, -0.0041320200000000 ] - [ 0.0001616300000000, 0.0000005900000000, -0.0000230000000000 ] - [ -0.0002089100000000, 0.0009771700000000, 0.0012224400000000 ] - [ -0.0000483500000000, -0.0000041300000000, -0.0002898700000000 ] - [ 0.0001154900000000, 0.0009543700000000, -0.0017681300000000 ] - [ -0.0000395300000000, -0.0000052100000000, -0.0002428100000000 ] - [ -0.0003333100000000, -0.0000410900000000, -0.0001424600000000 ] - [ 0.0002447600000000, -0.0000169200000000, 0.0000190400000000 ] - [ 0.0002435200000000, -0.0000468600000000, -0.0003905400000000 ] - [ -0.0003260400000000, -0.0000208200000000, -0.0005521700000000 ] - [ -0.0009095700000000, -0.0007581300000000, -0.0013238900000000 ] - [ -0.0003197100000000, -0.0000067800000000, -0.0004425200000000 ] - [ 0.0000197900000000, -0.0007747200000000, 0.0002838200000000 ] - [ -0.0005475400000000, -0.0000100400000000, -0.0006011000000000 ] - [ -0.0004651800000000, 0.0000004600000000, -0.0004834600000000 ] - [ -0.0002104800000000, -0.0000224500000000, -0.0002977900000000 ] - [ -0.0004122700000000, -0.0000005600000000, -0.0005600600000000 ] - [ -0.0006765600000000, -0.0000256300000000, -0.0007417500000000 ]- atom: 25 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ -0.0008540400000000, 0.0000000000000000, 0.0009568700000000 ] - [ 0.0000560300000000, 0.0000000000000000, 0.0005473600000000 ] - [ -0.0000638700000000, 0.0000000000000000, 0.0005691400000000 ] - [ -0.0002211800000000, 0.0000000000000000, 0.0004586300000000 ] - [ -0.0005734100000000, 0.0000000000000000, -0.0000249600000000 ] - [ 0.0027417100000000, 0.0000000000000000, -0.0000229600000000 ] - [ -0.0003768800000000, 0.0000000000000000, -0.0001355400000000 ] - [ 0.0007365900000000, 0.0000000000000000, 0.0003763000000000 ] - [ -0.0036681400000000, 0.0039715700000000, 0.0033020100000000 ] - [ 0.0002989200000000, -0.0000976100000000, -0.0003625800000000 ] - [ -0.0036681400000000, -0.0039715700000000, 0.0033020100000000 ] - [ 0.0002989200000000, 0.0000976100000000, -0.0003625800000000 ] - [ -0.0003477700000000, -0.0008438300000000, 0.0009214500000000 ] - [ -0.0000132100000000, 0.0000593300000000, 0.0002885200000000 ] - [ -0.0003477700000000, 0.0008438300000000, 0.0009214500000000 ] - [ -0.0000132100000000, -0.0000593300000000, 0.0002885200000000 ] - [ -0.0000969300000000, 0.0000000000000000, -0.0006443200000000 ] - [ 0.0000661900000000, 0.0000000000000000, 0.0003941000000000 ] - [ -0.0000973000000000, 0.0000000000000000, -0.0002204900000000 ] - [ -0.0001852400000000, 0.0000000000000000, -0.0001227600000000 ] - [ -0.0001892300000000, 0.0000000000000000, -0.0000520200000000 ] - [ -0.0000698400000000, 0.0000000000000000, 0.0000533300000000 ] - [ -0.0001743600000000, 0.0000000000000000, -0.0000132300000000 ] - [ -0.0001323100000000, 0.0000000000000000, -0.0000104500000000 ] - [ 0.0857058800000000, 0.0000000000000000, -0.4477160600000000 ] - [ 0.0000735200000000, 0.0000000000000000, -0.0003600100000000 ] - [ -0.0000115200000000, 0.0000000000000000, -0.0006745500000000 ] - [ 0.0001327500000000, 0.0000000000000000, -0.0003650200000000 ] - [ 0.0001876700000000, 0.0000000000000000, -0.0003020600000000 ] - [ 0.0002173500000000, 0.0000000000000000, -0.0002344400000000 ] - [ 0.0001299500000000, 0.0000000000000000, -0.0002705700000000 ] - [ 0.0002010500000000, 0.0000000000000000, -0.0002441500000000 ] - [ -0.0002807700000000, 0.0000000000000000, -0.0006127200000000 ] - [ -0.0003024200000000, 0.0000000000000000, -0.0003055200000000 ] - [ -0.0003063500000000, 0.0000000000000000, -0.0003120600000000 ] - [ -0.0003022400000000, 0.0000000000000000, -0.0003281300000000 ] - [ -0.0019405100000000, 0.0000000000000000, 0.0005309700000000 ] - [ -0.0003451300000000, 0.0000000000000000, -0.0004250600000000 ] - [ -0.0003625500000000, 0.0000000000000000, -0.0003762200000000 ] - [ -0.0003194200000000, 0.0000000000000000, -0.0003603200000000 ] - [ 0.0000980800000000, -0.0000771900000000, 0.0000993300000000 ] - [ 0.0001850000000000, 0.0000171700000000, 0.0000939600000000 ] - [ 0.0000980800000000, 0.0000771900000000, 0.0000993300000000 ] - [ 0.0001850000000000, -0.0000171700000000, 0.0000939600000000 ] - [ 0.0000407200000000, -0.0015598500000000, 0.0004564900000000 ] - [ 0.0001366600000000, 0.0000158700000000, 0.0000453200000000 ] - [ 0.0000407200000000, 0.0015598500000000, 0.0004564900000000 ] - [ 0.0001366600000000, -0.0000158700000000, 0.0000453200000000 ] - [ -0.0001429000000000, 0.0001096100000000, 0.0002152400000000 ] - [ -0.0000990200000000, -0.0000110900000000, 0.0003921500000000 ] - [ -0.0001429000000000, -0.0001096100000000, 0.0002152400000000 ] - [ -0.0000990200000000, 0.0000110900000000, 0.0003921500000000 ] - [ -0.0003101100000000, -0.0001519300000000, 0.0001529200000000 ] - [ -0.0001787100000000, 0.0001352800000000, 0.0002367200000000 ] - [ -0.0003101100000000, 0.0001519300000000, 0.0001529200000000 ] - [ -0.0001787100000000, -0.0001352800000000, 0.0002367200000000 ] - [ 0.0010646200000000, 0.0006715600000000, 0.0000283400000000 ] - [ 0.0003221400000000, 0.0000507800000000, 0.0002968800000000 ] - [ 0.0010646200000000, -0.0006715600000000, 0.0000283400000000 ] - [ 0.0003221400000000, -0.0000507800000000, 0.0002968800000000 ] - [ 0.0002680600000000, -0.0000085300000000, 0.0003823500000000 ] - [ 0.0003757200000000, 0.0000261700000000, 0.0003692800000000 ] - [ 0.0002680600000000, 0.0000085300000000, 0.0003823500000000 ] - [ 0.0003757200000000, -0.0000261700000000, 0.0003692800000000 ] - [ -0.0000431200000000, 0.0000000000000000, 0.0005750000000000 ] - [ 0.0012562800000000, 0.0000000000000000, 0.0003390700000000 ] - [ -0.0001892100000000, 0.0000000000000000, 0.0003508800000000 ] - [ -0.0004218700000000, 0.0000000000000000, 0.0006271000000000 ] - [ -0.0000013300000000, 0.0000000000000000, -0.0002787900000000 ] - [ -0.0002020800000000, 0.0000000000000000, -0.0005237800000000 ] - [ -0.0000717500000000, 0.0000000000000000, -0.0001726900000000 ] - [ -0.0002421700000000, 0.0000000000000000, -0.0003106400000000 ] - [ -0.0784998200000000, 0.0000000000000000, 0.4357412700000000 ] - [ 0.0001405500000000, 0.0000000000000000, 0.0002745300000000 ] - [ 0.0001376700000000, 0.0000000000000000, 0.0005490000000000 ] - [ 0.0000694300000000, 0.0000000000000000, 0.0002936500000000 ] - [ 0.0003205600000000, 0.0000000000000000, 0.0000747600000000 ] - [ -0.0001562200000000, 0.0000000000000000, 0.0000885800000000 ] - [ 0.0002868300000000, 0.0000000000000000, 0.0001976800000000 ] - [ -0.0001700500000000, 0.0000000000000000, 0.0000897400000000 ] - [ -0.0004111400000000, 0.0000000000000000, 0.0006111800000000 ] - [ 0.0001124700000000, 0.0000000000000000, 0.0006017900000000 ] - [ 0.0007146700000000, 0.0000000000000000, -0.0000543000000000 ] - [ 0.0002255900000000, 0.0000000000000000, 0.0004982100000000 ] - [ 0.0009380500000000, 0.0000000000000000, -0.0020774500000000 ] - [ 0.0005063900000000, 0.0000000000000000, 0.0005238200000000 ] - [ 0.0003778300000000, 0.0000000000000000, 0.0004755500000000 ] - [ 0.0004982400000000, 0.0000000000000000, 0.0004933900000000 ] - [ 0.0002256800000000, 0.0000944300000000, -0.0002989000000000 ] - [ 0.0000246900000000, -0.0003423000000000, -0.0003333100000000 ] - [ 0.0002256800000000, -0.0000944300000000, -0.0002989000000000 ] - [ 0.0000246900000000, 0.0003423000000000, -0.0003333100000000 ] - [ -0.0004374100000000, -0.0002157300000000, 0.0027217200000000 ] - [ 0.0002371700000000, 0.0000087700000000, 0.0001425700000000 ] - [ -0.0004374100000000, 0.0002157300000000, 0.0027217200000000 ] - [ 0.0002371700000000, -0.0000087700000000, 0.0001425700000000 ] - [ 0.0001783800000000, 0.0001631400000000, -0.0002649400000000 ] - [ -0.0001229800000000, 0.0000326500000000, -0.0003927100000000 ] - [ 0.0001783800000000, -0.0001631400000000, -0.0002649400000000 ] - [ -0.0001229800000000, -0.0000326500000000, -0.0003927100000000 ] - [ 0.0004356400000000, 0.0002702400000000, -0.0002379200000000 ] - [ -0.0002639500000000, -0.0000678800000000, -0.0001602500000000 ] - [ 0.0004356400000000, -0.0002702400000000, -0.0002379200000000 ] - [ -0.0002639500000000, 0.0000678800000000, -0.0001602500000000 ] - [ -0.0013879800000000, -0.0006340700000000, -0.0005300200000000 ] - [ -0.0000883500000000, -0.0000651300000000, -0.0006712800000000 ] - [ -0.0013879800000000, 0.0006340700000000, -0.0005300200000000 ] - [ -0.0000883500000000, 0.0000651300000000, -0.0006712800000000 ] - [ -0.0002650200000000, -0.0000015700000000, -0.0006265500000000 ] - [ -0.0006754000000000, 0.0000832300000000, -0.0006371000000000 ] - [ -0.0002650200000000, 0.0000015700000000, -0.0006265500000000 ] - [ -0.0006754000000000, -0.0000832300000000, -0.0006371000000000 ]- atom: 25 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ 0.0008696400000000, 0.0000000000000000, -0.0010071900000000 ] - [ -0.0000112200000000, 0.0000000000000000, -0.0005200700000000 ] - [ 0.0001201600000000, 0.0000000000000000, -0.0005555000000000 ] - [ 0.0002642000000000, 0.0000000000000000, -0.0004326300000000 ] - [ 0.0006234200000000, 0.0000000000000000, 0.0000668200000000 ] - [ -0.0027038300000000, 0.0000000000000000, 0.0000805100000000 ] - [ 0.0004275300000000, 0.0000000000000000, 0.0001744400000000 ] - [ -0.0006973900000000, 0.0000000000000000, -0.0003521100000000 ] - [ 0.0036260200000000, -0.0039316300000000, -0.0033057800000000 ] - [ -0.0003699300000000, 0.0001005200000000, 0.0003315800000000 ] - [ 0.0036260200000000, 0.0039316300000000, -0.0033057800000000 ] - [ -0.0003699300000000, -0.0001005200000000, 0.0003315800000000 ] - [ 0.0003071800000000, 0.0008634800000000, -0.0009629500000000 ] - [ -0.0000395700000000, -0.0000542700000000, -0.0003285800000000 ] - [ 0.0003071800000000, -0.0008634800000000, -0.0009629500000000 ] - [ -0.0000395700000000, 0.0000542700000000, -0.0003285800000000 ] - [ -0.0002086200000000, 0.0000000000000000, 0.0005411300000000 ] - [ -0.0003513100000000, 0.0000000000000000, -0.0004936900000000 ] - [ -0.0001894800000000, 0.0000000000000000, 0.0001195100000000 ] - [ -0.0001006000000000, 0.0000000000000000, 0.0000188100000000 ] - [ -0.0000918500000000, 0.0000000000000000, -0.0000541000000000 ] - [ -0.0002164100000000, 0.0000000000000000, -0.0001611600000000 ] - [ -0.0001163200000000, 0.0000000000000000, -0.0000897400000000 ] - [ -0.0001510100000000, 0.0000000000000000, -0.0000963300000000 ] - [ -0.0833315300000000, 0.0000000000000000, 0.4171385800000000 ] - [ 0.0002319000000000, 0.0000000000000000, -0.0002827800000000 ] - [ 0.0003245000000000, 0.0000000000000000, 0.0000271100000000 ] - [ 0.0001756300000000, 0.0000000000000000, -0.0002907500000000 ] - [ 0.0001191500000000, 0.0000000000000000, -0.0003455300000000 ] - [ 0.0000885700000000, 0.0000000000000000, -0.0004138000000000 ] - [ 0.0001784000000000, 0.0000000000000000, -0.0003789300000000 ] - [ 0.0001063600000000, 0.0000000000000000, -0.0004108500000000 ] - [ -0.0003832500000000, 0.0000000000000000, -0.0000760600000000 ] - [ -0.0003700700000000, 0.0000000000000000, -0.0003810800000000 ] - [ -0.0003619800000000, 0.0000000000000000, -0.0003743300000000 ] - [ -0.0003669700000000, 0.0000000000000000, -0.0003557600000000 ] - [ 0.0012955500000000, 0.0000000000000000, -0.0012218700000000 ] - [ -0.0003291000000000, 0.0000000000000000, -0.0002627400000000 ] - [ -0.0003006900000000, 0.0000000000000000, -0.0003018700000000 ] - [ -0.0003506800000000, 0.0000000000000000, -0.0003238500000000 ] - [ 0.0001843100000000, 0.0000772900000000, 0.0000075900000000 ] - [ 0.0000962000000000, -0.0000169200000000, 0.0000106700000000 ] - [ 0.0001843100000000, -0.0000772900000000, 0.0000075900000000 ] - [ 0.0000962000000000, 0.0000169200000000, 0.0000106700000000 ] - [ 0.0002479300000000, 0.0015706700000000, -0.0003363800000000 ] - [ 0.0001433900000000, -0.0000153500000000, 0.0000616900000000 ] - [ 0.0002479300000000, -0.0015706700000000, -0.0003363800000000 ] - [ 0.0001433900000000, 0.0000153500000000, 0.0000616900000000 ] - [ -0.0001660800000000, -0.0001103600000000, 0.0004393500000000 ] - [ -0.0002094500000000, 0.0000111500000000, 0.0002566900000000 ] - [ -0.0001660800000000, 0.0001103600000000, 0.0004393500000000 ] - [ -0.0002094500000000, -0.0000111500000000, 0.0002566900000000 ] - [ 0.0000012800000000, 0.0001510800000000, 0.0005028400000000 ] - [ -0.0001300500000000, -0.0001352100000000, 0.0004165900000000 ] - [ 0.0000012800000000, -0.0001510800000000, 0.0005028400000000 ] - [ -0.0001300500000000, 0.0001352100000000, 0.0004165900000000 ] - [ -0.0004027100000000, -0.0007068100000000, 0.0006456500000000 ] - [ 0.0003468300000000, -0.0000498900000000, 0.0003884100000000 ] - [ -0.0004027100000000, 0.0007068100000000, 0.0006456500000000 ] - [ 0.0003468300000000, 0.0000498900000000, 0.0003884100000000 ] - [ 0.0004030900000000, 0.0000088200000000, 0.0003020600000000 ] - [ 0.0002960300000000, -0.0000263200000000, 0.0003175100000000 ] - [ 0.0004030900000000, -0.0000088200000000, 0.0003020600000000 ] - [ 0.0002960300000000, 0.0000263200000000, 0.0003175100000000 ] - [ -0.0002472400000000, 0.0000000000000000, -0.0005782900000000 ] - [ -0.0015311800000000, 0.0000000000000000, -0.0003392800000000 ] - [ -0.0001025300000000, 0.0000000000000000, -0.0003580000000000 ] - [ 0.0001305800000000, 0.0000000000000000, -0.0006350300000000 ] - [ -0.0003013100000000, 0.0000000000000000, 0.0002862500000000 ] - [ -0.0000935200000000, 0.0000000000000000, 0.0005329500000000 ] - [ -0.0002155900000000, 0.0000000000000000, 0.0001717700000000 ] - [ -0.0000554700000000, 0.0000000000000000, 0.0003170600000000 ] - [ 0.0765235400000000, 0.0000000000000000, -0.4053325600000000 ] - [ -0.0000476200000000, 0.0000000000000000, 0.0002481600000000 ] - [ -0.0000648700000000, 0.0000000000000000, -0.0000128900000000 ] - [ 0.0000223800000000, 0.0000000000000000, 0.0002501200000000 ] - [ -0.0002395200000000, 0.0000000000000000, 0.0004566400000000 ] - [ 0.0002464100000000, 0.0000000000000000, 0.0004443000000000 ] - [ -0.0002045900000000, 0.0000000000000000, 0.0003346300000000 ] - [ 0.0002606000000000, 0.0000000000000000, 0.0004537900000000 ] - [ 0.0012878300000000, 0.0000000000000000, 0.0004299200000000 ] - [ 0.0007803800000000, 0.0000000000000000, 0.0004449700000000 ] - [ 0.0001680000000000, 0.0000000000000000, 0.0010937600000000 ] - [ 0.0006604200000000, 0.0000000000000000, 0.0005459200000000 ] - [ -0.0000594000000000, 0.0000000000000000, 0.0031605400000000 ] - [ 0.0003836200000000, 0.0000000000000000, 0.0005224300000000 ] - [ 0.0004912800000000, 0.0000000000000000, 0.0005601100000000 ] - [ 0.0003851800000000, 0.0000000000000000, 0.0005485000000000 ] - [ 0.0000753000000000, -0.0000951800000000, 0.0002987000000000 ] - [ 0.0002763000000000, 0.0003436300000000, 0.0003398200000000 ] - [ 0.0000753000000000, 0.0000951800000000, 0.0002987000000000 ] - [ 0.0002763000000000, -0.0003436300000000, 0.0003398200000000 ] - [ 0.0007364000000000, 0.0002020400000000, -0.0027272200000000 ] - [ 0.0000673800000000, -0.0000076100000000, -0.0001481800000000 ] - [ 0.0007364000000000, -0.0002020400000000, -0.0027272200000000 ] - [ 0.0000673800000000, 0.0000076100000000, -0.0001481800000000 ] - [ -0.0002706700000000, -0.0001558600000000, -0.0002738400000000 ] - [ 0.0000409000000000, -0.0000324200000000, -0.0001363600000000 ] - [ -0.0002706700000000, 0.0001558600000000, -0.0002738400000000 ] - [ 0.0000409000000000, 0.0000324200000000, -0.0001363600000000 ] - [ -0.0005288200000000, -0.0002715200000000, -0.0003016400000000 ] - [ 0.0001817400000000, 0.0000682500000000, -0.0003751100000000 ] - [ -0.0005288200000000, 0.0002715200000000, -0.0003016400000000 ] - [ 0.0001817400000000, -0.0000682500000000, -0.0003751100000000 ] - [ 0.0005183300000000, 0.0006553500000000, -0.0004956900000000 ] - [ -0.0007906700000000, 0.0000648700000000, -0.0003720900000000 ] - [ 0.0005183300000000, -0.0006553500000000, -0.0004956900000000 ] - [ -0.0007906700000000, -0.0000648700000000, -0.0003720900000000 ] - [ -0.0006176800000000, 0.0000024500000000, -0.0004154300000000 ] - [ -0.0002080200000000, -0.0000840400000000, -0.0004049000000000 ] - [ -0.0006176800000000, -0.0000024500000000, -0.0004154300000000 ] - [ -0.0002080200000000, 0.0000840400000000, -0.0004049000000000 ]- atom: 33 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ 0.0063796100000000, 0.0000000000000000, -0.0010908300000000 ] - [ 0.0038158800000000, 0.0000000000000000, 0.0031770800000000 ] - [ 0.0020944100000000, 0.0000000000000000, -0.0005791900000000 ] - [ 0.0010397200000000, 0.0000000000000000, 0.0013927900000000 ] - [ -0.0007030000000000, 0.0000000000000000, -0.0005553700000000 ] - [ 0.0002592400000000, 0.0000000000000000, 0.0002164800000000 ] - [ -0.0004227600000000, 0.0000000000000000, -0.0002498900000000 ] - [ 0.0003439200000000, 0.0000000000000000, 0.0000763500000000 ] - [ -0.0035958900000000, -0.0009873600000000, 0.0000182100000000 ] - [ 0.0006834300000000, 0.0000229800000000, -0.0002359200000000 ] - [ -0.0035958900000000, 0.0009873600000000, 0.0000182100000000 ] - [ 0.0006834300000000, -0.0000229800000000, -0.0002359200000000 ] - [ 0.0007801700000000, -0.0002598900000000, -0.0011940800000000 ] - [ 0.0002670600000000, 0.0003844400000000, 0.0011329500000000 ] - [ 0.0007801700000000, 0.0002598900000000, -0.0011940800000000 ] - [ 0.0002670600000000, -0.0003844400000000, 0.0011329500000000 ] - [ -0.0000854400000000, 0.0000000000000000, -0.0001854200000000 ] - [ 0.0001422000000000, 0.0000000000000000, 0.0001834000000000 ] - [ -0.0001097200000000, 0.0000000000000000, -0.0001900600000000 ] - [ -0.0001830500000000, 0.0000000000000000, -0.0000030600000000 ] - [ -0.0006834600000000, 0.0000000000000000, 0.0006328300000000 ] - [ -0.0001163200000000, 0.0000000000000000, -0.0000570100000000 ] - [ -0.0003150000000000, 0.0000000000000000, 0.0001744700000000 ] - [ -0.0000951200000000, 0.0000000000000000, -0.0000428400000000 ] - [ 0.0000449700000000, 0.0000000000000000, -0.0003314500000000 ] - [ 0.0001371100000000, 0.0000000000000000, -0.0002930100000000 ] - [ 0.0000623300000000, 0.0000000000000000, -0.0003448300000000 ] - [ 0.0001375400000000, 0.0000000000000000, -0.0002989500000000 ] - [ 0.0009046000000000, 0.0000000000000000, -0.0017598000000000 ] - [ 0.0003038200000000, 0.0000000000000000, -0.0002481100000000 ] - [ -0.0000958200000000, 0.0000000000000000, -0.0005036200000000 ] - [ 0.0002747500000000, 0.0000000000000000, -0.0002404000000000 ] - [ -0.2713802000000000, 0.0000000000000000, -0.2137738100000000 ] - [ -0.0002388100000000, 0.0000000000000000, -0.0002733500000000 ] - [ -0.0012688400000000, 0.0000000000000000, -0.0002482600000000 ] - [ -0.0002338500000000, 0.0000000000000000, -0.0002883600000000 ] - [ -0.0003032400000000, 0.0000000000000000, -0.0004467600000000 ] - [ -0.0002773600000000, 0.0000000000000000, -0.0003349100000000 ] - [ -0.0003262000000000, 0.0000000000000000, -0.0003909700000000 ] - [ -0.0003029600000000, 0.0000000000000000, -0.0003216200000000 ] - [ 0.0005409100000000, -0.0028163000000000, -0.0003123300000000 ] - [ 0.0002026800000000, -0.0000103000000000, 0.0000337300000000 ] - [ 0.0005409100000000, 0.0028163000000000, -0.0003123300000000 ] - [ 0.0002026800000000, 0.0000103000000000, 0.0000337300000000 ] - [ 0.0001534300000000, 0.0000134400000000, -0.0001152300000000 ] - [ 0.0001356900000000, 0.0000031800000000, 0.0001155400000000 ] - [ 0.0001534300000000, -0.0000134400000000, -0.0001152300000000 ] - [ 0.0001356900000000, -0.0000031800000000, 0.0001155400000000 ] - [ -0.0003846800000000, 0.0011952800000000, 0.0010509900000000 ] - [ 0.0000104100000000, 0.0000206800000000, 0.0004041400000000 ] - [ -0.0003846800000000, -0.0011952800000000, 0.0010509900000000 ] - [ 0.0000104100000000, -0.0000206800000000, 0.0004041400000000 ] - [ -0.0001441800000000, 0.0000186000000000, 0.0002520200000000 ] - [ -0.0001468600000000, -0.0000425200000000, 0.0003762800000000 ] - [ -0.0001441800000000, -0.0000186000000000, 0.0002520200000000 ] - [ -0.0001468600000000, 0.0000425200000000, 0.0003762800000000 ] - [ 0.0003834300000000, 0.0000596900000000, 0.0002068000000000 ] - [ 0.0003596600000000, -0.0001062300000000, 0.0002202900000000 ] - [ 0.0003834300000000, -0.0000596900000000, 0.0002068000000000 ] - [ 0.0003596600000000, 0.0001062300000000, 0.0002202900000000 ] - [ 0.0000689800000000, -0.0001709900000000, 0.0002298800000000 ] - [ 0.0004505300000000, 0.0000052200000000, 0.0003759000000000 ] - [ 0.0000689800000000, 0.0001709900000000, 0.0002298800000000 ] - [ 0.0004505300000000, -0.0000052200000000, 0.0003759000000000 ] - [ -0.0002678400000000, 0.0000000000000000, 0.0002725700000000 ] - [ -0.0001871100000000, 0.0000000000000000, -0.0016162400000000 ] - [ -0.0002511800000000, 0.0000000000000000, 0.0002669800000000 ] - [ -0.0002167000000000, 0.0000000000000000, -0.0001224100000000 ] - [ -0.0012401800000000, 0.0000000000000000, -0.0018387700000000 ] - [ -0.0005844800000000, 0.0000000000000000, -0.0000658500000000 ] - [ -0.0003657100000000, 0.0000000000000000, -0.0008971100000000 ] - [ -0.0006793300000000, 0.0000000000000000, 0.0001046800000000 ] - [ 0.0008013500000000, 0.0000000000000000, 0.0011949600000000 ] - [ -0.0002197000000000, 0.0000000000000000, 0.0001252200000000 ] - [ 0.0009895700000000, 0.0000000000000000, 0.0012342800000000 ] - [ -0.0002629500000000, 0.0000000000000000, 0.0000918000000000 ] - [ -0.0001204300000000, 0.0000000000000000, 0.0011276700000000 ] - [ -0.0003898800000000, 0.0000000000000000, -0.0000320900000000 ] - [ 0.0003664200000000, 0.0000000000000000, 0.0007646300000000 ] - [ -0.0003187900000000, 0.0000000000000000, 0.0000390000000000 ] - [ 0.2681364700000000, 0.0000000000000000, 0.2108559800000000 ] - [ -0.0001947300000000, 0.0000000000000000, 0.0006326400000000 ] - [ 0.0015662700000000, 0.0000000000000000, 0.0001653900000000 ] - [ -0.0001706600000000, 0.0000000000000000, 0.0006518900000000 ] - [ 0.0001820500000000, 0.0000000000000000, 0.0008394500000000 ] - [ 0.0005602200000000, 0.0000000000000000, 0.0001976000000000 ] - [ 0.0002663400000000, 0.0000000000000000, 0.0007912500000000 ] - [ 0.0006027600000000, 0.0000000000000000, 0.0002706400000000 ] - [ -0.0015730200000000, 0.0019487300000000, 0.0003188400000000 ] - [ -0.0002844200000000, -0.0000592500000000, -0.0003674400000000 ] - [ -0.0015730200000000, -0.0019487300000000, 0.0003188400000000 ] - [ -0.0002844200000000, 0.0000592500000000, -0.0003674400000000 ] - [ 0.0003650300000000, -0.0000665400000000, 0.0000775200000000 ] - [ 0.0001588300000000, 0.0000160600000000, 0.0000413300000000 ] - [ 0.0003650300000000, 0.0000665400000000, 0.0000775200000000 ] - [ 0.0001588300000000, -0.0000160600000000, 0.0000413300000000 ] - [ 0.0008517900000000, -0.0030942100000000, 0.0010228900000000 ] - [ -0.0005898300000000, -0.0002745300000000, -0.0004559800000000 ] - [ 0.0008517900000000, 0.0030942100000000, 0.0010228900000000 ] - [ -0.0005898300000000, 0.0002745300000000, -0.0004559800000000 ] - [ 0.0000957200000000, 0.0000575200000000, 0.0000518700000000 ] - [ -0.0002136800000000, 0.0000556600000000, -0.0005099400000000 ] - [ 0.0000957200000000, -0.0000575200000000, 0.0000518700000000 ] - [ -0.0002136800000000, -0.0000556600000000, -0.0005099400000000 ] - [ -0.0009194600000000, -0.0000852500000000, 0.0000145000000000 ] - [ -0.0003594300000000, -0.0000219500000000, -0.0005170400000000 ] - [ -0.0009194600000000, 0.0000852500000000, 0.0000145000000000 ] - [ -0.0003594300000000, 0.0000219500000000, -0.0005170400000000 ] - [ 0.0000816800000000, 0.0000531000000000, -0.0007186800000000 ] - [ -0.0007783400000000, 0.0000033300000000, -0.0004448900000000 ] - [ 0.0000816800000000, -0.0000531000000000, -0.0007186800000000 ] - [ -0.0007783400000000, -0.0000033300000000, -0.0004448900000000 ]- atom: 33 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ -0.0062458800000000, 0.0000000000000000, 0.0010944400000000 ] - [ -0.0037703600000000, 0.0000000000000000, -0.0032209600000000 ] - [ -0.0020021400000000, 0.0000000000000000, 0.0005973400000000 ] - [ -0.0009920900000000, 0.0000000000000000, -0.0013844000000000 ] - [ 0.0007499400000000, 0.0000000000000000, 0.0005886600000000 ] - [ -0.0002120800000000, 0.0000000000000000, -0.0001685400000000 ] - [ 0.0004701700000000, 0.0000000000000000, 0.0002839400000000 ] - [ -0.0002950100000000, 0.0000000000000000, -0.0000322300000000 ] - [ 0.0035032800000000, 0.0008621900000000, 0.0000362500000000 ] - [ -0.0007204200000000, -0.0000182500000000, 0.0002038700000000 ] - [ 0.0035032800000000, -0.0008621900000000, 0.0000362500000000 ] - [ -0.0007204200000000, 0.0000182500000000, 0.0002038700000000 ] - [ -0.0008339400000000, 0.0002609300000000, 0.0011658900000000 ] - [ -0.0003100300000000, -0.0003770300000000, -0.0011502000000000 ] - [ -0.0008339400000000, -0.0002609300000000, 0.0011658900000000 ] - [ -0.0003100300000000, 0.0003770300000000, -0.0011502000000000 ] - [ -0.0001957300000000, 0.0000000000000000, 0.0000773600000000 ] - [ -0.0004251900000000, 0.0000000000000000, -0.0002788800000000 ] - [ -0.0001746300000000, 0.0000000000000000, 0.0000835900000000 ] - [ -0.0001016300000000, 0.0000000000000000, -0.0001010000000000 ] - [ 0.0003945700000000, 0.0000000000000000, -0.0007450100000000 ] - [ -0.0001667700000000, 0.0000000000000000, -0.0000485000000000 ] - [ 0.0000233300000000, 0.0000000000000000, -0.0002743700000000 ] - [ -0.0001864000000000, 0.0000000000000000, -0.0000632800000000 ] - [ 0.0002706800000000, 0.0000000000000000, -0.0003233600000000 ] - [ 0.0001707700000000, 0.0000000000000000, -0.0003491200000000 ] - [ 0.0002445300000000, 0.0000000000000000, -0.0003096200000000 ] - [ 0.0001732800000000, 0.0000000000000000, -0.0003550600000000 ] - [ -0.0005930000000000, 0.0000000000000000, 0.0011205000000000 ] - [ 0.0000050200000000, 0.0000000000000000, -0.0003998800000000 ] - [ 0.0004040300000000, 0.0000000000000000, -0.0001470600000000 ] - [ 0.0000345400000000, 0.0000000000000000, -0.0004121000000000 ] - [ 0.2822715500000000, 0.0000000000000000, 0.2282545200000000 ] - [ -0.0004310200000000, 0.0000000000000000, -0.0004128100000000 ] - [ 0.0005845600000000, 0.0000000000000000, -0.0004374700000000 ] - [ -0.0004324100000000, 0.0000000000000000, -0.0003943300000000 ] - [ -0.0003708500000000, 0.0000000000000000, -0.0002402900000000 ] - [ -0.0003946400000000, 0.0000000000000000, -0.0003521600000000 ] - [ -0.0003387200000000, 0.0000000000000000, -0.0002888200000000 ] - [ -0.0003651700000000, 0.0000000000000000, -0.0003618000000000 ] - [ -0.0002479100000000, 0.0028328800000000, 0.0004128400000000 ] - [ 0.0000803400000000, 0.0000105600000000, 0.0000718200000000 ] - [ -0.0002479100000000, -0.0028328800000000, 0.0004128400000000 ] - [ 0.0000803400000000, -0.0000105600000000, 0.0000718200000000 ] - [ 0.0001293100000000, -0.0000131400000000, 0.0002202300000000 ] - [ 0.0001446600000000, -0.0000027700000000, -0.0000067600000000 ] - [ 0.0001293100000000, 0.0000131400000000, 0.0002202300000000 ] - [ 0.0001446600000000, 0.0000027700000000, -0.0000067600000000 ] - [ 0.0000616600000000, -0.0011903200000000, -0.0003917500000000 ] - [ -0.0003181500000000, -0.0000218200000000, 0.0002463400000000 ] - [ 0.0000616600000000, 0.0011903200000000, -0.0003917500000000 ] - [ -0.0003181500000000, 0.0000218200000000, 0.0002463400000000 ] - [ -0.0001641000000000, -0.0000183900000000, 0.0003986200000000 ] - [ -0.0001605300000000, 0.0000420400000000, 0.0002795600000000 ] - [ -0.0001641000000000, 0.0000183900000000, 0.0003986200000000 ] - [ -0.0001605300000000, -0.0000420400000000, 0.0002795600000000 ] - [ 0.0002824500000000, -0.0000611900000000, 0.0004744700000000 ] - [ 0.0003086200000000, 0.0001104700000000, 0.0004631100000000 ] - [ 0.0002824500000000, 0.0000611900000000, 0.0004744700000000 ] - [ 0.0003086200000000, -0.0001104700000000, 0.0004631100000000 ] - [ 0.0005996900000000, 0.0001697100000000, 0.0004530400000000 ] - [ 0.0002230500000000, -0.0000050900000000, 0.0003116500000000 ] - [ 0.0005996900000000, -0.0001697100000000, 0.0004530400000000 ] - [ 0.0002230500000000, 0.0000050900000000, 0.0003116500000000 ] - [ -0.0000390600000000, 0.0000000000000000, -0.0002677900000000 ] - [ -0.0001045300000000, 0.0000000000000000, 0.0016011500000000 ] - [ -0.0000497400000000, 0.0000000000000000, -0.0002652600000000 ] - [ -0.0000813800000000, 0.0000000000000000, 0.0001139800000000 ] - [ 0.0009310800000000, 0.0000000000000000, 0.0018255200000000 ] - [ 0.0002868200000000, 0.0000000000000000, 0.0000738400000000 ] - [ 0.0000704700000000, 0.0000000000000000, 0.0008773100000000 ] - [ 0.0003796400000000, 0.0000000000000000, -0.0001010100000000 ] - [ -0.0006869400000000, 0.0000000000000000, -0.0006719000000000 ] - [ 0.0002973900000000, 0.0000000000000000, 0.0003944800000000 ] - [ -0.0008889400000000, 0.0000000000000000, -0.0006756100000000 ] - [ 0.0003406400000000, 0.0000000000000000, 0.0004520100000000 ] - [ 0.0002066900000000, 0.0000000000000000, -0.0005949200000000 ] - [ 0.0004717500000000, 0.0000000000000000, 0.0005599700000000 ] - [ -0.0002775300000000, 0.0000000000000000, -0.0002302300000000 ] - [ 0.0004003100000000, 0.0000000000000000, 0.0004954800000000 ] - [ -0.2788767400000000, 0.0000000000000000, -0.2250858800000000 ] - [ 0.0010722500000000, 0.0000000000000000, 0.0004144000000000 ] - [ -0.0006674900000000, 0.0000000000000000, 0.0008882300000000 ] - [ 0.0010383600000000, 0.0000000000000000, 0.0003902100000000 ] - [ 0.0007073200000000, 0.0000000000000000, 0.0002048400000000 ] - [ 0.0003280900000000, 0.0000000000000000, 0.0008427500000000 ] - [ 0.0006064300000000, 0.0000000000000000, 0.0002434400000000 ] - [ 0.0002793500000000, 0.0000000000000000, 0.0007664900000000 ] - [ 0.0018883400000000, -0.0019672100000000, -0.0003163100000000 ] - [ 0.0005778700000000, 0.0000608800000000, 0.0003609300000000 ] - [ 0.0018883400000000, 0.0019672100000000, -0.0003163100000000 ] - [ 0.0005778700000000, -0.0000608800000000, 0.0003609300000000 ] - [ -0.0000614500000000, 0.0000680700000000, -0.0000831700000000 ] - [ 0.0001421700000000, -0.0000151600000000, -0.0000474300000000 ] - [ -0.0000614500000000, -0.0000680700000000, -0.0000831700000000 ] - [ 0.0001421700000000, 0.0000151600000000, -0.0000474300000000 ] - [ -0.0009143300000000, 0.0030451100000000, -0.0015258900000000 ] - [ 0.0004948100000000, 0.0002837500000000, -0.0000776600000000 ] - [ -0.0009143300000000, -0.0030451100000000, -0.0015258900000000 ] - [ 0.0004948100000000, -0.0002837500000000, -0.0000776600000000 ] - [ -0.0001822100000000, -0.0000567400000000, -0.0005861200000000 ] - [ 0.0001239900000000, -0.0000549400000000, -0.0000343900000000 ] - [ -0.0001822100000000, 0.0000567400000000, -0.0005861200000000 ] - [ 0.0001239900000000, 0.0000549400000000, -0.0000343900000000 ] - [ 0.0000359000000000, 0.0000879400000000, -0.0010452900000000 ] - [ -0.0005377600000000, 0.0000432000000000, -0.0005314200000000 ] - [ 0.0000359000000000, -0.0000879400000000, -0.0010452900000000 ] - [ -0.0005377600000000, -0.0000432000000000, -0.0005314200000000 ] - [ -0.0009593500000000, -0.0000514000000000, -0.0003256700000000 ] - [ -0.0001096800000000, -0.0000024000000000, -0.0006019600000000 ] - [ -0.0009593500000000, 0.0000514000000000, -0.0003256700000000 ] - [ -0.0001096800000000, 0.0000024000000000, -0.0006019600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000045400000000, -0.0042421200000000, 0.0000205100000000 ] - [ 0.0000357500000000, 0.0010326400000000, 0.0000091000000000 ] - [ 0.0000391000000000, 0.0038843100000000, 0.0000154000000000 ] - [ 0.0000138700000000, 0.0005176700000000, 0.0000159700000000 ] - [ 0.0000220800000000, -0.0002287300000000, 0.0000102100000000 ] - [ 0.0000213800000000, -0.0000450000000000, 0.0000188100000000 ] - [ 0.0000241800000000, 0.0002274400000000, 0.0000144100000000 ] - [ 0.0000235200000000, 0.0000360800000000, 0.0000142000000000 ] - [ -0.0031930600000000, 0.0026168800000000, -0.0076447400000000 ] - [ 0.0000753700000000, 0.0000010600000000, -0.0000551300000000 ] - [ 0.0031421900000000, 0.0026643700000000, 0.0075363800000000 ] - [ -0.0001193300000000, -0.0000057400000000, 0.0000244100000000 ] - [ -0.0002498700000000, -0.0000161900000000, 0.0005527700000000 ] - [ 0.0002112700000000, -0.0000007000000000, 0.0002512200000000 ] - [ 0.0002055100000000, -0.0000130400000000, -0.0005854200000000 ] - [ -0.0002659000000000, 0.0000024900000000, -0.0002816800000000 ] - [ -0.0001396300000000, -0.0000375600000000, -0.0000536600000000 ] - [ -0.0001402900000000, 0.0001992400000000, -0.0000477700000000 ] - [ -0.0001426100000000, 0.0000412500000000, -0.0000524400000000 ] - [ -0.0001418600000000, -0.0001734000000000, -0.0000527300000000 ] - [ -0.0001436800000000, -0.0007322400000000, -0.0000660400000000 ] - [ -0.0001409800000000, 0.0000358400000000, -0.0000532100000000 ] - [ -0.0001459100000000, 0.0003460000000000, -0.0000494000000000 ] - [ -0.0001411000000000, -0.0000566500000000, -0.0000530900000000 ] - [ 0.0001568300000000, 0.0001991300000000, -0.0003288400000000 ] - [ 0.0001527800000000, 0.0000358900000000, -0.0003216600000000 ] - [ 0.0001543500000000, -0.0001733700000000, -0.0003283000000000 ] - [ 0.0001543500000000, -0.0000567000000000, -0.0003287400000000 ] - [ 0.0001623300000000, -0.0007320700000000, -0.0003314100000000 ] - [ 0.0001532200000000, -0.0000375200000000, -0.0003225100000000 ] - [ 0.0001530800000000, 0.0003457500000000, -0.0003242800000000 ] - [ 0.0001542700000000, 0.0000412100000000, -0.0003263300000000 ] - [ -0.0019619100000000, -0.0099910900000000, -0.0017571000000000 ] - [ -0.0003347300000000, -0.0000286500000000, -0.0003430100000000 ] - [ -0.0003365000000000, 0.0014832500000000, -0.0003425200000000 ] - [ -0.0003334200000000, 0.0000431500000000, -0.0003416200000000 ] - [ -0.0003372900000000, -0.0000110900000000, -0.0003452300000000 ] - [ -0.0003369800000000, 0.0000218500000000, -0.0003441800000000 ] - [ -0.0003329600000000, 0.0000079000000000, -0.0003411400000000 ] - [ -0.0003337900000000, -0.0000237600000000, -0.0003419700000000 ] - [ -0.0014300100000000, 0.0020642500000000, 0.0005474200000000 ] - [ 0.0000629200000000, 0.0000031800000000, -0.0000402000000000 ] - [ 0.0016945700000000, 0.0020646800000000, -0.0004155500000000 ] - [ 0.0002167300000000, 0.0000024300000000, 0.0001463200000000 ] - [ 0.0001581900000000, -0.0000029900000000, 0.0000878400000000 ] - [ 0.0001529000000000, 0.0000010100000000, 0.0000846200000000 ] - [ 0.0001260200000000, -0.0000040100000000, 0.0000186600000000 ] - [ 0.0001232700000000, 0.0000005500000000, 0.0000235700000000 ] - [ 0.0020039900000000, 0.0020662800000000, 0.0023568200000000 ] - [ -0.0002168000000000, -0.0000039500000000, 0.0003463500000000 ] - [ -0.0022861500000000, 0.0020616300000000, -0.0016803000000000 ] - [ -0.0000903300000000, -0.0000030400000000, 0.0003055000000000 ] - [ -0.0001485000000000, 0.0000012000000000, 0.0003196800000000 ] - [ -0.0001700700000000, 0.0000020000000000, 0.0003492900000000 ] - [ -0.0001595200000000, 0.0000003700000000, 0.0003339300000000 ] - [ -0.0001381600000000, 0.0000036300000000, 0.0003049500000000 ] - [ 0.0003928600000000, -0.0000103600000000, 0.0001494200000000 ] - [ 0.0002275600000000, 0.0004366700000000, 0.0002807400000000 ] - [ 0.0002739900000000, -0.0000083700000000, 0.0005320600000000 ] - [ 0.0004427600000000, 0.0004370300000000, 0.0004067800000000 ] - [ 0.0001665900000000, 0.0000761500000000, 0.0006173500000000 ] - [ 0.0003423800000000, 0.0000010500000000, 0.0003546900000000 ] - [ 0.0005024500000000, 0.0000803200000000, 0.0000671000000000 ] - [ 0.0003303900000000, 0.0000007800000000, 0.0003336800000000 ] - [ -0.0001527800000000, 0.0000568500000000, 0.0000049900000000 ] - [ -0.0001411600000000, 0.0002419200000000, -0.0000123400000000 ] - [ -0.0001457500000000, -0.0000591200000000, 0.0000019400000000 ] - [ -0.0001438600000000, -0.0005238400000000, 0.0000037100000000 ] - [ -0.0001375300000000, 0.0013850900000000, 0.0000114700000000 ] - [ -0.0001487300000000, 0.0001678000000000, 0.0000047800000000 ] - [ -0.0001410500000000, -0.0010949600000000, -0.0000075500000000 ] - [ -0.0001485400000000, -0.0002075200000000, 0.0000026200000000 ] - [ 0.0000426200000000, 0.0005607500000000, 0.0002698400000000 ] - [ 0.0000395500000000, -0.0001035100000000, 0.0002590900000000 ] - [ 0.0000396000000000, -0.0003154800000000, 0.0002769200000000 ] - [ 0.0000398900000000, 0.0002380300000000, 0.0002754800000000 ] - [ 0.0000374300000000, 0.0004761900000000, 0.0002708100000000 ] - [ 0.0000423500000000, 0.0000337900000000, 0.0002651700000000 ] - [ 0.0000419500000000, -0.0003543700000000, 0.0002684600000000 ] - [ 0.0000404600000000, -0.0000368900000000, 0.0002707000000000 ] - [ 0.0020899000000000, 0.0045541200000000, 0.0019579800000000 ] - [ 0.0004398000000000, 0.0000545000000000, 0.0005199400000000 ] - [ 0.0004507800000000, -0.0021362500000000, 0.0005226100000000 ] - [ 0.0004358100000000, -0.0000352000000000, 0.0005168800000000 ] - [ 0.0004451400000000, 0.0001026000000000, 0.0005238300000000 ] - [ 0.0004463600000000, 0.0000148600000000, 0.0005219500000000 ] - [ 0.0004353500000000, -0.0000939400000000, 0.0005177000000000 ] - [ 0.0004394700000000, -0.0000144700000000, 0.0005169300000000 ] - [ 0.0010775100000000, -0.0007586600000000, -0.0000074700000000 ] - [ -0.0001639300000000, -0.0000217200000000, 0.0000854300000000 ] - [ -0.0007758300000000, -0.0007747800000000, -0.0000099800000000 ] - [ 0.0004583400000000, -0.0000266700000000, -0.0000982600000000 ] - [ 0.0000205400000000, -0.0000069000000000, 0.0000619000000000 ] - [ 0.0001350900000000, 0.0000010900000000, -0.0000476500000000 ] - [ 0.0002697300000000, -0.0000102400000000, -0.0000548800000000 ] - [ 0.0001687600000000, -0.0000015100000000, 0.0000402100000000 ] - [ -0.0058154100000000, -0.0046481200000000, 0.0014093000000000 ] - [ 0.0000860100000000, -0.0001140600000000, -0.0001519300000000 ] - [ 0.0056903400000000, -0.0046669400000000, -0.0019311800000000 ] - [ -0.0001738400000000, -0.0001248300000000, -0.0003873000000000 ] - [ -0.0000574600000000, 0.0000022800000000, -0.0002920600000000 ] - [ -0.0000281900000000, -0.0000016500000000, -0.0002939000000000 ] - [ -0.0000267000000000, -0.0000000200000000, -0.0002475000000000 ] - [ -0.0000522200000000, -0.0000041300000000, -0.0002488900000000 ] - [ -0.0008329300000000, -0.0000164600000000, -0.0004099600000000 ] - [ -0.0016548800000000, 0.0009773700000000, -0.0014091800000000 ] - [ -0.0000498000000000, -0.0000210000000000, -0.0006171100000000 ] - [ 0.0007795700000000, 0.0009544700000000, 0.0003710800000000 ] - [ -0.0004035500000000, -0.0000404600000000, -0.0008306300000000 ] - [ -0.0004253600000000, -0.0000033200000000, -0.0005133100000000 ] - [ -0.0004752400000000, -0.0000472800000000, -0.0002048300000000 ] - [ -0.0004637300000000, -0.0000056500000000, -0.0005257300000000 ]- atom: 33 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ -0.0049748200000000, 0.0000000000000000, -0.0012523300000000 ] - [ -0.0033515700000000, 0.0000000000000000, -0.0019678000000000 ] - [ -0.0013589500000000, 0.0000000000000000, 0.0001698900000000 ] - [ -0.0005482000000000, 0.0000000000000000, -0.0010146200000000 ] - [ 0.0004168600000000, 0.0000000000000000, 0.0010835700000000 ] - [ 0.0002656000000000, 0.0000000000000000, 0.0000560700000000 ] - [ 0.0001374900000000, 0.0000000000000000, 0.0005530300000000 ] - [ -0.0000312000000000, 0.0000000000000000, 0.0003908800000000 ] - [ 0.0045440100000000, -0.0029753500000000, 0.0048041100000000 ] - [ -0.0004528100000000, -0.0000753500000000, 0.0003462000000000 ] - [ 0.0045440100000000, 0.0029753500000000, 0.0048041100000000 ] - [ -0.0004528100000000, 0.0000753500000000, 0.0003462000000000 ] - [ -0.0009659900000000, 0.0003634200000000, 0.0007000700000000 ] - [ 0.0003356400000000, 0.0004701000000000, -0.0004095100000000 ] - [ -0.0009659900000000, -0.0003634200000000, 0.0007000700000000 ] - [ 0.0003356400000000, -0.0004701000000000, -0.0004095100000000 ] - [ -0.0002689900000000, 0.0000000000000000, 0.0000446100000000 ] - [ -0.0006327400000000, 0.0000000000000000, -0.0004589400000000 ] - [ -0.0001830200000000, 0.0000000000000000, 0.0000617000000000 ] - [ -0.0000606700000000, 0.0000000000000000, -0.0001095700000000 ] - [ 0.0003497800000000, 0.0000000000000000, 0.0010877400000000 ] - [ -0.0001188400000000, 0.0000000000000000, -0.0000588500000000 ] - [ -0.0000212900000000, 0.0000000000000000, -0.0002700700000000 ] - [ -0.0001602100000000, 0.0000000000000000, -0.0000841700000000 ] - [ 0.0007502100000000, 0.0000000000000000, -0.0002814000000000 ] - [ 0.0001470600000000, 0.0000000000000000, -0.0003079000000000 ] - [ 0.0001627900000000, 0.0000000000000000, -0.0003062400000000 ] - [ 0.0001906400000000, 0.0000000000000000, -0.0003100600000000 ] - [ -0.0010834000000000, 0.0000000000000000, 0.0007738600000000 ] - [ 0.0001338700000000, 0.0000000000000000, -0.0004129500000000 ] - [ 0.0002806000000000, 0.0000000000000000, -0.0002727200000000 ] - [ 0.0000753500000000, 0.0000000000000000, -0.0003981400000000 ] - [ -0.0561953100000000, 0.0000000000000000, -0.0703737600000000 ] - [ -0.0003237400000000, 0.0000000000000000, -0.0004247300000000 ] - [ 0.0002060900000000, 0.0000000000000000, -0.0004664000000000 ] - [ -0.0003384500000000, 0.0000000000000000, -0.0003944100000000 ] - [ -0.0004408600000000, 0.0000000000000000, -0.0001893300000000 ] - [ -0.0003582500000000, 0.0000000000000000, -0.0003697200000000 ] - [ -0.0003786500000000, 0.0000000000000000, -0.0002865000000000 ] - [ -0.0003332500000000, 0.0000000000000000, -0.0003156600000000 ] - [ -0.0001426900000000, 0.0021354700000000, -0.0003794500000000 ] - [ 0.0001238000000000, -0.0000155200000000, 0.0000505300000000 ] - [ -0.0001426900000000, -0.0021354700000000, -0.0003794500000000 ] - [ 0.0001238000000000, 0.0000155200000000, 0.0000505300000000 ] - [ 0.0000842600000000, -0.0000627000000000, 0.0002078300000000 ] - [ 0.0001503600000000, 0.0000055800000000, 0.0000691600000000 ] - [ 0.0000842600000000, 0.0000627000000000, 0.0002078300000000 ] - [ 0.0001503600000000, -0.0000055800000000, 0.0000691600000000 ] - [ 0.0003476100000000, 0.0003536700000000, -0.0001171700000000 ] - [ -0.0002597600000000, -0.0000382200000000, 0.0002261300000000 ] - [ 0.0003476100000000, -0.0003536700000000, -0.0001171700000000 ] - [ -0.0002597600000000, 0.0000382200000000, 0.0002261300000000 ] - [ -0.0001716400000000, -0.0000338800000000, 0.0003930800000000 ] - [ -0.0001428900000000, 0.0001196000000000, 0.0003353300000000 ] - [ -0.0001716400000000, 0.0000338800000000, 0.0003930800000000 ] - [ -0.0001428900000000, -0.0001196000000000, 0.0003353300000000 ] - [ 0.0001950500000000, -0.0001939600000000, 0.0004520300000000 ] - [ 0.0002158700000000, -0.0000002800000000, 0.0003954700000000 ] - [ 0.0001950500000000, 0.0001939600000000, 0.0004520300000000 ] - [ 0.0002158700000000, 0.0000002800000000, 0.0003954700000000 ] - [ 0.0003713300000000, 0.0003224200000000, 0.0004991000000000 ] - [ 0.0003068600000000, 0.0000058200000000, 0.0002958400000000 ] - [ 0.0003713300000000, -0.0003224200000000, 0.0004991000000000 ] - [ 0.0003068600000000, -0.0000058200000000, 0.0002958400000000 ] - [ -0.0000068500000000, 0.0000000000000000, -0.0003233300000000 ] - [ -0.0004507500000000, 0.0000000000000000, 0.0023904100000000 ] - [ -0.0000447500000000, 0.0000000000000000, -0.0003308300000000 ] - [ -0.0004393500000000, 0.0000000000000000, -0.0004015100000000 ] - [ -0.0010743800000000, 0.0000000000000000, 0.0001045900000000 ] - [ 0.0001894400000000, 0.0000000000000000, 0.0003973700000000 ] - [ 0.0000046500000000, 0.0000000000000000, 0.0009151400000000 ] - [ 0.0002506600000000, 0.0000000000000000, 0.0000732400000000 ] - [ 0.0002833300000000, 0.0000000000000000, -0.0016944100000000 ] - [ 0.0001341200000000, 0.0000000000000000, 0.0001266600000000 ] - [ -0.0004895900000000, 0.0000000000000000, -0.0001400900000000 ] - [ 0.0002328800000000, 0.0000000000000000, 0.0002995000000000 ] - [ 0.0007589500000000, 0.0000000000000000, -0.0003961400000000 ] - [ -0.0000058500000000, 0.0000000000000000, 0.0003499600000000 ] - [ 0.0000060000000000, 0.0000000000000000, -0.0000152300000000 ] - [ 0.0000889200000000, 0.0000000000000000, 0.0004197800000000 ] - [ 0.0528294600000000, 0.0000000000000000, 0.0616507500000000 ] - [ 0.0008255900000000, 0.0000000000000000, 0.0004998900000000 ] - [ -0.0003867500000000, 0.0000000000000000, 0.0009304300000000 ] - [ 0.0007825300000000, 0.0000000000000000, 0.0004862900000000 ] - [ 0.0007603600000000, 0.0000000000000000, 0.0001298600000000 ] - [ 0.0002987900000000, 0.0000000000000000, 0.0005094200000000 ] - [ 0.0006322400000000, 0.0000000000000000, 0.0002332300000000 ] - [ 0.0003448300000000, 0.0000000000000000, 0.0005277500000000 ] - [ 0.0013852000000000, -0.0013176500000000, 0.0005013000000000 ] - [ 0.0003653100000000, -0.0000246000000000, 0.0005108900000000 ] - [ 0.0013852000000000, 0.0013176500000000, 0.0005013000000000 ] - [ 0.0003653100000000, 0.0000246000000000, 0.0005108900000000 ] - [ -0.0000147800000000, 0.0001301700000000, -0.0004570000000000 ] - [ 0.0001339400000000, -0.0000141000000000, -0.0002458400000000 ] - [ -0.0000147800000000, -0.0001301700000000, -0.0004570000000000 ] - [ 0.0001339400000000, 0.0000141000000000, -0.0002458400000000 ] - [ 0.0011654400000000, 0.0032972100000000, 0.0003043900000000 ] - [ 0.0001449200000000, 0.0006194900000000, -0.0001327700000000 ] - [ 0.0011654400000000, -0.0032972100000000, 0.0003043900000000 ] - [ 0.0001449200000000, -0.0006194900000000, -0.0001327700000000 ] - [ -0.0000167700000000, -0.0000653900000000, -0.0005793900000000 ] - [ -0.0000958200000000, -0.0001506100000000, -0.0002395400000000 ] - [ -0.0000167700000000, 0.0000653900000000, -0.0005793900000000 ] - [ -0.0000958200000000, 0.0001506100000000, -0.0002395400000000 ] - [ 0.0000189400000000, 0.0001526300000000, -0.0008100000000000 ] - [ -0.0004147700000000, -0.0001200600000000, -0.0007217000000000 ] - [ 0.0000189400000000, -0.0001526300000000, -0.0008100000000000 ] - [ -0.0004147700000000, 0.0001200600000000, -0.0007217000000000 ] - [ -0.0006925700000000, -0.0003230600000000, -0.0007241200000000 ] - [ -0.0002572600000000, -0.0000354700000000, -0.0005938800000000 ] - [ -0.0006925700000000, 0.0003230600000000, -0.0007241200000000 ] - [ -0.0002572600000000, 0.0000354700000000, -0.0005938800000000 ]- atom: 33 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ 0.0050191200000000, 0.0000000000000000, 0.0013280700000000 ] - [ 0.0033924800000000, 0.0000000000000000, 0.0019548500000000 ] - [ 0.0013909700000000, 0.0000000000000000, -0.0001291800000000 ] - [ 0.0005984800000000, 0.0000000000000000, 0.0010388100000000 ] - [ -0.0003615700000000, 0.0000000000000000, -0.0010536300000000 ] - [ -0.0002233800000000, 0.0000000000000000, -0.0000289500000000 ] - [ -0.0000851600000000, 0.0000000000000000, -0.0005244300000000 ] - [ 0.0000760400000000, 0.0000000000000000, -0.0003629800000000 ] - [ -0.0046282300000000, 0.0030747800000000, -0.0048368900000000 ] - [ 0.0004004400000000, 0.0000825200000000, -0.0003763200000000 ] - [ -0.0046282300000000, -0.0030747800000000, -0.0048368900000000 ] - [ 0.0004004400000000, -0.0000825200000000, -0.0003763200000000 ] - [ 0.0009157500000000, -0.0003553200000000, -0.0007309700000000 ] - [ -0.0003922500000000, -0.0004701300000000, 0.0003646500000000 ] - [ 0.0009157500000000, 0.0003553200000000, -0.0007309700000000 ] - [ -0.0003922500000000, 0.0004701300000000, 0.0003646500000000 ] - [ -0.0000087200000000, 0.0000000000000000, -0.0001506800000000 ] - [ 0.0003475000000000, 0.0000000000000000, 0.0003610000000000 ] - [ -0.0001015700000000, 0.0000000000000000, -0.0001661300000000 ] - [ -0.0002250700000000, 0.0000000000000000, 0.0000056400000000 ] - [ -0.0006302100000000, 0.0000000000000000, -0.0012110700000000 ] - [ -0.0001650000000000, 0.0000000000000000, -0.0000475800000000 ] - [ -0.0002688200000000, 0.0000000000000000, 0.0001648800000000 ] - [ -0.0001225200000000, 0.0000000000000000, -0.0000222500000000 ] - [ -0.0004524000000000, 0.0000000000000000, -0.0003746900000000 ] - [ 0.0001603400000000, 0.0000000000000000, -0.0003350600000000 ] - [ 0.0001462700000000, 0.0000000000000000, -0.0003494500000000 ] - [ 0.0001189400000000, 0.0000000000000000, -0.0003460600000000 ] - [ 0.0013861900000000, 0.0000000000000000, -0.0014184700000000 ] - [ 0.0001719100000000, 0.0000000000000000, -0.0002344900000000 ] - [ 0.0000293200000000, 0.0000000000000000, -0.0003776100000000 ] - [ 0.0002318800000000, 0.0000000000000000, -0.0002553800000000 ] - [ 0.0539265400000000, 0.0000000000000000, 0.0664348500000000 ] - [ -0.0003491700000000, 0.0000000000000000, -0.0002614100000000 ] - [ -0.0008756800000000, 0.0000000000000000, -0.0002212900000000 ] - [ -0.0003299500000000, 0.0000000000000000, -0.0002885800000000 ] - [ -0.0002318000000000, 0.0000000000000000, -0.0004990200000000 ] - [ -0.0003160100000000, 0.0000000000000000, -0.0003185100000000 ] - [ -0.0002840500000000, 0.0000000000000000, -0.0003921500000000 ] - [ -0.0003353100000000, 0.0000000000000000, -0.0003679500000000 ] - [ 0.0004412000000000, -0.0021337600000000, 0.0004771200000000 ] - [ 0.0001574200000000, 0.0000163300000000, 0.0000566900000000 ] - [ 0.0004412000000000, 0.0021337600000000, 0.0004771200000000 ] - [ 0.0001574200000000, -0.0000163300000000, 0.0000566900000000 ] - [ 0.0001998200000000, 0.0000648600000000, -0.0001026700000000 ] - [ 0.0001291100000000, -0.0000050300000000, 0.0000378300000000 ] - [ 0.0001998200000000, -0.0000648600000000, -0.0001026700000000 ] - [ 0.0001291100000000, 0.0000050300000000, 0.0000378300000000 ] - [ -0.0006810500000000, -0.0003901400000000, 0.0007510300000000 ] - [ -0.0000487400000000, 0.0000382100000000, 0.0004243500000000 ] - [ -0.0006810500000000, 0.0003901400000000, 0.0007510300000000 ] - [ -0.0000487400000000, -0.0000382100000000, 0.0004243500000000 ] - [ -0.0001360600000000, 0.0000344200000000, 0.0002585500000000 ] - [ -0.0001661600000000, -0.0001193400000000, 0.0003185500000000 ] - [ -0.0001360600000000, -0.0000344200000000, 0.0002585500000000 ] - [ -0.0001661600000000, 0.0001193400000000, 0.0003185500000000 ] - [ 0.0004747800000000, 0.0001975500000000, 0.0002318900000000 ] - [ 0.0004524300000000, 0.0000036600000000, 0.0002876500000000 ] - [ 0.0004747800000000, -0.0001975500000000, 0.0002318900000000 ] - [ 0.0004524300000000, -0.0000036600000000, 0.0002876500000000 ] - [ 0.0002999900000000, -0.0003215700000000, 0.0001824400000000 ] - [ 0.0003648000000000, -0.0000055200000000, 0.0003913300000000 ] - [ 0.0002999900000000, 0.0003215700000000, 0.0001824400000000 ] - [ 0.0003648000000000, 0.0000055200000000, 0.0003913300000000 ] - [ -0.0003014400000000, 0.0000000000000000, 0.0003261000000000 ] - [ 0.0001625200000000, 0.0000000000000000, -0.0023896600000000 ] - [ -0.0002558400000000, 0.0000000000000000, 0.0003303800000000 ] - [ 0.0001489400000000, 0.0000000000000000, 0.0004083100000000 ] - [ 0.0007936700000000, 0.0000000000000000, -0.0000776000000000 ] - [ -0.0004874400000000, 0.0000000000000000, -0.0003959600000000 ] - [ -0.0002929500000000, 0.0000000000000000, -0.0009147000000000 ] - [ -0.0005528400000000, 0.0000000000000000, -0.0000698700000000 ] - [ -0.0002112000000000, 0.0000000000000000, 0.0022507300000000 ] - [ -0.0000453200000000, 0.0000000000000000, 0.0003974200000000 ] - [ 0.0005695700000000, 0.0000000000000000, 0.0006706600000000 ] - [ -0.0001465000000000, 0.0000000000000000, 0.0002427400000000 ] - [ -0.0006699400000000, 0.0000000000000000, 0.0009308400000000 ] - [ 0.0000986700000000, 0.0000000000000000, 0.0001832100000000 ] - [ 0.0000788900000000, 0.0000000000000000, 0.0005490400000000 ] - [ 0.0000026700000000, 0.0000000000000000, 0.0001198300000000 ] - [ -0.0503426400000000, 0.0000000000000000, -0.0572196000000000 ] - [ 0.0000640000000000, 0.0000000000000000, 0.0005445100000000 ] - [ 0.0012692200000000, 0.0000000000000000, 0.0001052900000000 ] - [ 0.0001021100000000, 0.0000000000000000, 0.0005534500000000 ] - [ 0.0001295300000000, 0.0000000000000000, 0.0009189600000000 ] - [ 0.0005908000000000, 0.0000000000000000, 0.0005421700000000 ] - [ 0.0002394100000000, 0.0000000000000000, 0.0008049400000000 ] - [ 0.0005359900000000, 0.0000000000000000, 0.0005178600000000 ] - [ -0.0010846100000000, 0.0013068200000000, -0.0005026900000000 ] - [ -0.0000582500000000, 0.0000239000000000, -0.0005111300000000 ] - [ -0.0010846100000000, -0.0013068200000000, -0.0005026900000000 ] - [ -0.0000582500000000, -0.0000239000000000, -0.0005111300000000 ] - [ 0.0003174500000000, -0.0001340700000000, 0.0004609000000000 ] - [ 0.0001707800000000, 0.0000144300000000, 0.0002434100000000 ] - [ 0.0003174500000000, 0.0001340700000000, 0.0004609000000000 ] - [ 0.0001707800000000, -0.0000144300000000, 0.0002434100000000 ] - [ -0.0011964300000000, -0.0032591000000000, -0.0008865500000000 ] - [ -0.0002295700000000, -0.0006232500000000, -0.0003988700000000 ] - [ -0.0011964300000000, 0.0032591000000000, -0.0008865500000000 ] - [ -0.0002295700000000, 0.0006232500000000, -0.0003988700000000 ] - [ -0.0000738700000000, 0.0000653400000000, 0.0000454800000000 ] - [ 0.0000116100000000, 0.0001508500000000, -0.0002939900000000 ] - [ -0.0000738700000000, -0.0000653400000000, 0.0000454800000000 ] - [ 0.0000116100000000, -0.0001508500000000, -0.0002939900000000 ] - [ -0.0008986800000000, -0.0001561300000000, -0.0002401900000000 ] - [ -0.0004758200000000, 0.0001343900000000, -0.0003269100000000 ] - [ -0.0008986800000000, 0.0001561300000000, -0.0002401900000000 ] - [ -0.0004758200000000, -0.0001343900000000, -0.0003269100000000 ] - [ -0.0001922000000000, 0.0003242900000000, -0.0003136100000000 ] - [ -0.0006283800000000, 0.0000359400000000, -0.0004511600000000 ] - [ -0.0001922000000000, -0.0003242900000000, -0.0003136100000000 ] - [ -0.0006283800000000, -0.0000359400000000, -0.0004511600000000 ]- atom: 65 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ 0.0000332700000000, 0.0000000000000000, 0.0036961200000000 ] - [ -0.0019029600000000, 0.0000000000000000, -0.0023762400000000 ] - [ 0.0005235000000000, 0.0000000000000000, 0.0033394500000000 ] - [ -0.0013243600000000, 0.0000000000000000, -0.0012466300000000 ] - [ 0.0149894300000000, 0.0000000000000000, -0.0082470700000000 ] - [ -0.0018775200000000, 0.0000000000000000, -0.0003042900000000 ] - [ 0.0054495500000000, 0.0000000000000000, 0.0014614000000000 ] - [ -0.0013276100000000, 0.0000000000000000, -0.0003707600000000 ] - [ -0.0023659000000000, 0.0003089800000000, 0.0003056000000000 ] - [ 0.0141914800000000, 0.0048475000000000, 0.0043449800000000 ] - [ -0.0023659000000000, -0.0003089800000000, 0.0003056000000000 ] - [ 0.0141914800000000, -0.0048475000000000, 0.0043449800000000 ] - [ -0.0004702000000000, 0.0001097800000000, -0.0025910100000000 ] - [ -0.0009472300000000, -0.0000826800000000, 0.0013654900000000 ] - [ -0.0004702000000000, -0.0001097800000000, -0.0025910100000000 ] - [ -0.0009472300000000, 0.0000826800000000, 0.0013654900000000 ] - [ 0.3892941000000000, 0.0000000000000000, -0.1392696500000000 ] - [ -0.0004485900000000, 0.0000000000000000, 0.0000263300000000 ] - [ 0.0000463800000000, 0.0000000000000000, -0.0002362300000000 ] - [ -0.0003229700000000, 0.0000000000000000, -0.0000001400000000 ] - [ -0.0001929000000000, 0.0000000000000000, 0.0001773000000000 ] - [ -0.0001782200000000, 0.0000000000000000, -0.0002367600000000 ] - [ -0.0002003600000000, 0.0000000000000000, 0.0001428900000000 ] - [ -0.0001395900000000, 0.0000000000000000, -0.0002231800000000 ] - [ -0.0007632700000000, 0.0000000000000000, -0.0007434800000000 ] - [ -0.0016774500000000, 0.0000000000000000, 0.0002420400000000 ] - [ -0.0000741500000000, 0.0000000000000000, -0.0005130800000000 ] - [ 0.0000645900000000, 0.0000000000000000, -0.0007063800000000 ] - [ -0.0000093000000000, 0.0000000000000000, -0.0002426400000000 ] - [ 0.0002488700000000, 0.0000000000000000, -0.0003257000000000 ] - [ 0.0000872600000000, 0.0000000000000000, -0.0002838700000000 ] - [ 0.0002637100000000, 0.0000000000000000, -0.0003693900000000 ] - [ -0.0004515200000000, 0.0000000000000000, -0.0002393700000000 ] - [ -0.0003629700000000, 0.0000000000000000, -0.0007303800000000 ] - [ -0.0004370200000000, 0.0000000000000000, -0.0002763800000000 ] - [ -0.0004020500000000, 0.0000000000000000, -0.0007149200000000 ] - [ -0.0014128100000000, 0.0000000000000000, -0.0020118500000000 ] - [ -0.0007712800000000, 0.0000000000000000, -0.0002058400000000 ] - [ -0.0005438600000000, 0.0000000000000000, -0.0002924900000000 ] - [ -0.0008620500000000, 0.0000000000000000, -0.0001810600000000 ] - [ 0.0000700100000000, -0.0000171900000000, 0.0001299600000000 ] - [ 0.0003441300000000, 0.0001098000000000, -0.0000805600000000 ] - [ 0.0000700100000000, 0.0000171900000000, 0.0001299600000000 ] - [ 0.0003441300000000, -0.0001098000000000, -0.0000805600000000 ] - [ -0.0000667500000000, 0.0002471500000000, -0.0001735300000000 ] - [ 0.0000400400000000, 0.0013872900000000, -0.0000697700000000 ] - [ -0.0000667500000000, -0.0002471500000000, -0.0001735300000000 ] - [ 0.0000400400000000, -0.0013872900000000, -0.0000697700000000 ] - [ -0.0001046100000000, -0.0000224200000000, 0.0004424600000000 ] - [ -0.0001334300000000, 0.0000373200000000, 0.0001967800000000 ] - [ -0.0001046100000000, 0.0000224200000000, 0.0004424600000000 ] - [ -0.0001334300000000, -0.0000373200000000, 0.0001967800000000 ] - [ -0.0002470100000000, 0.0042755400000000, -0.0003914200000000 ] - [ -0.0004414800000000, -0.0000121300000000, 0.0002588100000000 ] - [ -0.0002470100000000, -0.0042755400000000, -0.0003914200000000 ] - [ -0.0004414800000000, 0.0000121300000000, 0.0002588100000000 ] - [ -0.0013901000000000, 0.0009183800000000, 0.0007668900000000 ] - [ -0.0000925500000000, -0.0003111600000000, 0.0003405200000000 ] - [ -0.0013901000000000, -0.0009183800000000, 0.0007668900000000 ] - [ -0.0000925500000000, 0.0003111600000000, 0.0003405200000000 ] - [ 0.0005428800000000, -0.0001274700000000, 0.0002742300000000 ] - [ 0.0003465700000000, -0.0000172900000000, 0.0003340500000000 ] - [ 0.0005428800000000, 0.0001274700000000, 0.0002742300000000 ] - [ 0.0003465700000000, 0.0000172900000000, 0.0003340500000000 ] - [ -0.4393493000000000, 0.0000000000000000, 0.1441517500000000 ] - [ 0.0006572900000000, 0.0000000000000000, 0.0000441100000000 ] - [ -0.0029932700000000, 0.0000000000000000, -0.0010702200000000 ] - [ 0.0005596500000000, 0.0000000000000000, 0.0000536000000000 ] - [ -0.0000391700000000, 0.0000000000000000, -0.0008552200000000 ] - [ -0.0000597000000000, 0.0000000000000000, 0.0010386600000000 ] - [ 0.0001044100000000, 0.0000000000000000, -0.0010280200000000 ] - [ 0.0000825300000000, 0.0000000000000000, 0.0008328900000000 ] - [ 0.0020578000000000, 0.0000000000000000, -0.0002662800000000 ] - [ 0.0091183300000000, 0.0000000000000000, 0.0053872000000000 ] - [ 0.0013246100000000, 0.0000000000000000, 0.0001879000000000 ] - [ 0.0010096300000000, 0.0000000000000000, 0.0006571200000000 ] - [ -0.0014355100000000, 0.0000000000000000, 0.0000790900000000 ] - [ 0.0003951900000000, 0.0000000000000000, 0.0001836600000000 ] - [ -0.0006464800000000, 0.0000000000000000, 0.0009446000000000 ] - [ 0.0003705800000000, 0.0000000000000000, 0.0002115500000000 ] - [ 0.0013320200000000, 0.0000000000000000, 0.0002824400000000 ] - [ -0.0019707000000000, 0.0000000000000000, 0.0019499200000000 ] - [ 0.0011609400000000, 0.0000000000000000, 0.0003517900000000 ] - [ -0.0033602300000000, 0.0000000000000000, 0.0029263200000000 ] - [ 0.0010611500000000, 0.0000000000000000, 0.0018596500000000 ] - [ 0.0013544100000000, 0.0000000000000000, -0.0006739600000000 ] - [ 0.0009819900000000, 0.0000000000000000, 0.0010175900000000 ] - [ 0.0010559600000000, 0.0000000000000000, -0.0009243600000000 ] - [ 0.0003840900000000, 0.0002052900000000, 0.0005479300000000 ] - [ -0.0004384000000000, -0.0000210200000000, -0.0007773600000000 ] - [ 0.0003840900000000, -0.0002052900000000, 0.0005479300000000 ] - [ -0.0004384000000000, 0.0000210200000000, -0.0007773600000000 ] - [ 0.0009254700000000, -0.0002277800000000, 0.0003390100000000 ] - [ 0.0055182400000000, 0.0056229600000000, -0.0038892900000000 ] - [ 0.0009254700000000, 0.0002277800000000, 0.0003390100000000 ] - [ 0.0055182400000000, -0.0056229600000000, -0.0038892900000000 ] - [ 0.0006062900000000, 0.0000565900000000, -0.0007398100000000 ] - [ 0.0005045100000000, -0.0000463300000000, 0.0008180200000000 ] - [ 0.0006062900000000, -0.0000565900000000, -0.0007398100000000 ] - [ 0.0005045100000000, 0.0000463300000000, 0.0008180200000000 ] - [ -0.0022680000000000, -0.0048247200000000, 0.0046669200000000 ] - [ 0.0008190900000000, -0.0000005100000000, -0.0002823400000000 ] - [ -0.0022680000000000, 0.0048247200000000, 0.0046669200000000 ] - [ 0.0008190900000000, 0.0000005100000000, -0.0002823400000000 ] - [ 0.0004365000000000, -0.0059006200000000, -0.0072936600000000 ] - [ 0.0007561600000000, 0.0003886500000000, -0.0003772500000000 ] - [ 0.0004365000000000, 0.0059006200000000, -0.0072936600000000 ] - [ 0.0007561600000000, -0.0003886500000000, -0.0003772500000000 ] - [ -0.0004297900000000, 0.0016366000000000, -0.0013052900000000 ] - [ -0.0001349700000000, -0.0000738400000000, -0.0002001300000000 ] - [ -0.0004297900000000, -0.0016366000000000, -0.0013052900000000 ] - [ -0.0001349700000000, 0.0000738400000000, -0.0002001300000000 ]- atom: 65 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ -0.0000005000000000, 0.0000000000000000, -0.0036967000000000 ] - [ 0.0019623100000000, 0.0000000000000000, 0.0024103400000000 ] - [ -0.0004870900000000, 0.0000000000000000, -0.0032934000000000 ] - [ 0.0013851800000000, 0.0000000000000000, 0.0012876500000000 ] - [ -0.0149539200000000, 0.0000000000000000, 0.0080194900000000 ] - [ 0.0019513000000000, 0.0000000000000000, 0.0003458600000000 ] - [ -0.0054223600000000, 0.0000000000000000, -0.0014449400000000 ] - [ 0.0013875400000000, 0.0000000000000000, 0.0004099900000000 ] - [ 0.0023260700000000, -0.0003191000000000, -0.0003504700000000 ] - [ -0.0142501900000000, -0.0046779300000000, -0.0042643400000000 ] - [ 0.0023260700000000, 0.0003191000000000, -0.0003504700000000 ] - [ -0.0142501900000000, 0.0046779300000000, -0.0042643400000000 ] - [ 0.0004194900000000, -0.0001184100000000, 0.0025842500000000 ] - [ 0.0009029700000000, 0.0000900800000000, -0.0013952500000000 ] - [ 0.0004194900000000, 0.0001184100000000, 0.0025842500000000 ] - [ 0.0009029700000000, -0.0000900800000000, -0.0013952500000000 ] - [ -0.4165605100000000, 0.0000000000000000, 0.1525827800000000 ] - [ 0.0001610800000000, 0.0000000000000000, -0.0001309900000000 ] - [ -0.0003313600000000, 0.0000000000000000, 0.0001252400000000 ] - [ 0.0000390600000000, 0.0000000000000000, -0.0001055500000000 ] - [ -0.0000898200000000, 0.0000000000000000, -0.0002846200000000 ] - [ -0.0001064100000000, 0.0000000000000000, 0.0001347900000000 ] - [ -0.0000909600000000, 0.0000000000000000, -0.0002476100000000 ] - [ -0.0001439800000000, 0.0000000000000000, 0.0001189900000000 ] - [ 0.0010992400000000, 0.0000000000000000, 0.0000906100000000 ] - [ 0.0019857700000000, 0.0000000000000000, -0.0008712500000000 ] - [ 0.0003807300000000, 0.0000000000000000, -0.0001438100000000 ] - [ 0.0002438500000000, 0.0000000000000000, 0.0000464400000000 ] - [ 0.0003173200000000, 0.0000000000000000, -0.0004078700000000 ] - [ 0.0000571800000000, 0.0000000000000000, -0.0003198500000000 ] - [ 0.0002199300000000, 0.0000000000000000, -0.0003678400000000 ] - [ 0.0000440800000000, 0.0000000000000000, -0.0002823700000000 ] - [ -0.0002197200000000, 0.0000000000000000, -0.0004467400000000 ] - [ -0.0002997100000000, 0.0000000000000000, 0.0000380400000000 ] - [ -0.0002360900000000, 0.0000000000000000, -0.0004100600000000 ] - [ -0.0002662500000000, 0.0000000000000000, 0.0000342500000000 ] - [ 0.0007595600000000, 0.0000000000000000, 0.0013804700000000 ] - [ 0.0000985400000000, 0.0000000000000000, -0.0004812700000000 ] - [ -0.0001222300000000, 0.0000000000000000, -0.0003876100000000 ] - [ 0.0001931700000000, 0.0000000000000000, -0.0005044600000000 ] - [ 0.0002101500000000, 0.0000169100000000, -0.0000238900000000 ] - [ -0.0000628700000000, -0.0001070100000000, 0.0001887500000000 ] - [ 0.0002101500000000, -0.0000169100000000, -0.0000238900000000 ] - [ -0.0000628700000000, 0.0001070100000000, 0.0001887500000000 ] - [ 0.0003541000000000, -0.0002544800000000, 0.0002835500000000 ] - [ 0.0002528700000000, -0.0013754200000000, 0.0001685300000000 ] - [ 0.0003541000000000, 0.0002544800000000, 0.0002835500000000 ] - [ 0.0002528700000000, 0.0013754200000000, 0.0001685300000000 ] - [ -0.0002041900000000, 0.0000231800000000, 0.0002108300000000 ] - [ -0.0001770800000000, -0.0000360700000000, 0.0004569000000000 ] - [ -0.0002041900000000, -0.0000231800000000, 0.0002108300000000 ] - [ -0.0001770800000000, 0.0000360700000000, 0.0004569000000000 ] - [ -0.0001043700000000, -0.0043339100000000, 0.0010739400000000 ] - [ 0.0001340100000000, 0.0000120100000000, 0.0003957100000000 ] - [ -0.0001043700000000, 0.0043339100000000, 0.0010739400000000 ] - [ 0.0001340100000000, -0.0000120100000000, 0.0003957100000000 ] - [ 0.0020701900000000, -0.0009382500000000, -0.0000991000000000 ] - [ 0.0007647300000000, 0.0003093000000000, 0.0003439500000000 ] - [ 0.0020701900000000, 0.0009382500000000, -0.0000991000000000 ] - [ 0.0007647300000000, -0.0003093000000000, 0.0003439500000000 ] - [ 0.0001221200000000, 0.0001260500000000, 0.0004109100000000 ] - [ 0.0003246600000000, 0.0000183100000000, 0.0003532200000000 ] - [ 0.0001221200000000, -0.0001260500000000, 0.0004109100000000 ] - [ 0.0003246600000000, -0.0000183100000000, 0.0003532200000000 ] - [ 0.4658057600000000, 0.0000000000000000, -0.1575179100000000 ] - [ -0.0009556800000000, 0.0000000000000000, -0.0000433500000000 ] - [ 0.0027061600000000, 0.0000000000000000, 0.0010874600000000 ] - [ -0.0008599500000000, 0.0000000000000000, -0.0000521900000000 ] - [ -0.0002634400000000, 0.0000000000000000, 0.0008589100000000 ] - [ -0.0002399700000000, 0.0000000000000000, -0.0010515400000000 ] - [ -0.0003910300000000, 0.0000000000000000, 0.0010232300000000 ] - [ -0.0003855200000000, 0.0000000000000000, -0.0008398300000000 ] - [ -0.0019994100000000, 0.0000000000000000, 0.0008247800000000 ] - [ -0.0088857300000000, 0.0000000000000000, -0.0047915900000000 ] - [ -0.0012298200000000, 0.0000000000000000, 0.0003593600000000 ] - [ -0.0009535300000000, 0.0000000000000000, -0.0001051700000000 ] - [ 0.0015203900000000, 0.0000000000000000, 0.0004514500000000 ] - [ -0.0003144900000000, 0.0000000000000000, 0.0003444400000000 ] - [ 0.0007381800000000, 0.0000000000000000, -0.0004138400000000 ] - [ -0.0002907700000000, 0.0000000000000000, 0.0003244900000000 ] - [ -0.0004532100000000, 0.0000000000000000, 0.0007614700000000 ] - [ 0.0028453400000000, 0.0000000000000000, -0.0009500300000000 ] - [ -0.0002785600000000, 0.0000000000000000, 0.0006928400000000 ] - [ 0.0042268700000000, 0.0000000000000000, -0.0018768500000000 ] - [ -0.0001873300000000, 0.0000000000000000, -0.0008497500000000 ] - [ -0.0004789600000000, 0.0000000000000000, 0.0017167300000000 ] - [ -0.0001129500000000, 0.0000000000000000, 0.0000128900000000 ] - [ -0.0001741800000000, 0.0000000000000000, 0.0019629400000000 ] - [ -0.0000851900000000, -0.0002039900000000, -0.0005552200000000 ] - [ 0.0007368900000000, 0.0000208700000000, 0.0007710500000000 ] - [ -0.0000851900000000, 0.0002039900000000, -0.0005552200000000 ] - [ 0.0007368900000000, -0.0000208700000000, 0.0007710500000000 ] - [ -0.0006380000000000, 0.0002354000000000, -0.0003406600000000 ] - [ -0.0051567300000000, -0.0055342400000000, 0.0038476100000000 ] - [ -0.0006380000000000, -0.0002354000000000, -0.0003406600000000 ] - [ -0.0051567300000000, 0.0055342400000000, 0.0038476100000000 ] - [ -0.0006877800000000, -0.0000541900000000, 0.0002027600000000 ] - [ -0.0006011800000000, 0.0000475200000000, -0.0013715700000000 ] - [ -0.0006877800000000, 0.0000541900000000, 0.0002027600000000 ] - [ -0.0006011800000000, -0.0000475200000000, -0.0013715700000000 ] - [ 0.0022466100000000, 0.0048620100000000, -0.0052279900000000 ] - [ -0.0009128800000000, 0.0000008400000000, -0.0002601900000000 ] - [ 0.0022466100000000, -0.0048620100000000, -0.0052279900000000 ] - [ -0.0009128800000000, -0.0000008400000000, -0.0002601900000000 ] - [ -0.0013122000000000, 0.0059058300000000, 0.0062722100000000 ] - [ -0.0016438200000000, -0.0003847600000000, -0.0006631400000000 ] - [ -0.0013122000000000, -0.0059058300000000, 0.0062722100000000 ] - [ -0.0016438200000000, 0.0003847600000000, -0.0006631400000000 ] - [ -0.0004448700000000, -0.0016491800000000, 0.0002724400000000 ] - [ -0.0007550500000000, 0.0000762100000000, -0.0008482600000000 ] - [ -0.0004448700000000, 0.0016491800000000, 0.0002724400000000 ] - [ -0.0007550500000000, -0.0000762100000000, -0.0008482600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000169200000000, 0.0040716200000000, 0.0000158500000000 ] - [ 0.0000192000000000, 0.0011549100000000, 0.0000156400000000 ] - [ 0.0000261700000000, -0.0041506500000000, 0.0000144500000000 ] - [ 0.0000152100000000, -0.0011982300000000, 0.0000137400000000 ] - [ 0.0000722000000000, 0.0098615500000000, -0.0000269800000000 ] - [ 0.0000219200000000, 0.0003460400000000, 0.0000196500000000 ] - [ 0.0000159500000000, -0.0061493800000000, 0.0000198200000000 ] - [ 0.0000249200000000, -0.0003406900000000, 0.0000172700000000 ] - [ 0.0002926400000000, 0.0000031300000000, -0.0000626800000000 ] - [ -0.0012646900000000, 0.0104269600000000, 0.0039895200000000 ] - [ -0.0003421500000000, 0.0000038500000000, 0.0000315500000000 ] - [ 0.0015924200000000, 0.0097280000000000, -0.0034355000000000 ] - [ 0.0014615600000000, 0.0001911900000000, 0.0017071800000000 ] - [ -0.0000902900000000, -0.0000024000000000, 0.0000792400000000 ] - [ -0.0015123900000000, 0.0001826400000000, -0.0017482100000000 ] - [ 0.0000459500000000, -0.0000109000000000, -0.0001175700000000 ] - [ 0.0020187800000000, 0.0045485900000000, -0.0007817400000000 ] - [ -0.0001432900000000, 0.0000146600000000, -0.0000515500000000 ] - [ -0.0001389900000000, -0.0021363700000000, -0.0000552800000000 ] - [ -0.0001417700000000, -0.0000144000000000, -0.0000521800000000 ] - [ -0.0001408900000000, 0.0000543500000000, -0.0000533700000000 ] - [ -0.0001410300000000, 0.0001028400000000, -0.0000536600000000 ] - [ -0.0001449500000000, -0.0000351800000000, -0.0000521800000000 ] - [ -0.0001408000000000, -0.0000943400000000, -0.0000537200000000 ] - [ 0.0001537200000000, 0.0004756800000000, -0.0003277500000000 ] - [ 0.0001502100000000, 0.0005601900000000, -0.0003213200000000 ] - [ 0.0001544500000000, -0.0003543500000000, -0.0003270600000000 ] - [ 0.0001549000000000, -0.0003153500000000, -0.0003250700000000 ] - [ 0.0001535000000000, -0.0001031500000000, -0.0003250400000000 ] - [ 0.0001529400000000, 0.0000335900000000, -0.0003227500000000 ] - [ 0.0001534100000000, 0.0002373300000000, -0.0003258200000000 ] - [ 0.0001539000000000, -0.0000370900000000, -0.0003266100000000 ] - [ -0.0003346400000000, 0.0000573100000000, -0.0003425400000000 ] - [ -0.0003299100000000, 0.0002420100000000, -0.0003503000000000 ] - [ -0.0003356000000000, -0.0000599900000000, -0.0003434400000000 ] - [ -0.0003321100000000, -0.0005243300000000, -0.0003442300000000 ] - [ -0.0003443300000000, 0.0013847700000000, -0.0003494100000000 ] - [ -0.0003365900000000, 0.0001678100000000, -0.0003428400000000 ] - [ -0.0003342800000000, -0.0010950100000000, -0.0003401800000000 ] - [ -0.0003327000000000, -0.0002079400000000, -0.0003417400000000 ] - [ 0.0001732500000000, -0.0000048700000000, 0.0000752400000000 ] - [ 0.0000720200000000, -0.0000172900000000, -0.0000859600000000 ] - [ 0.0001070000000000, -0.0000046400000000, 0.0000314800000000 ] - [ 0.0002083500000000, -0.0000206400000000, 0.0001925000000000 ] - [ 0.0004123100000000, -0.0000428700000000, 0.0002692800000000 ] - [ 0.0003001400000000, 0.0009591000000000, 0.0001076300000000 ] - [ -0.0001295000000000, -0.0000452800000000, -0.0001624200000000 ] - [ -0.0000196100000000, 0.0009726700000000, -0.0000000900000000 ] - [ -0.0003049600000000, -0.0000025700000000, 0.0003512500000000 ] - [ 0.0004712800000000, -0.0001198100000000, 0.0002859900000000 ] - [ -0.0000035600000000, -0.0000034200000000, 0.0003001700000000 ] - [ -0.0007726900000000, -0.0001194300000000, 0.0003677800000000 ] - [ 0.0031365200000000, -0.0046489700000000, 0.0019855500000000 ] - [ -0.0002190100000000, 0.0000009100000000, 0.0002998300000000 ] - [ -0.0034358100000000, -0.0046690400000000, -0.0012854100000000 ] - [ -0.0000883600000000, 0.0000011400000000, 0.0003554300000000 ] - [ 0.0022904000000000, -0.0007660000000000, -0.0000575200000000 ] - [ 0.0002757400000000, -0.0000236000000000, 0.0002836900000000 ] - [ -0.0016179100000000, -0.0007677700000000, 0.0007355000000000 ] - [ 0.0003938700000000, -0.0000249900000000, 0.0004050600000000 ] - [ 0.0002678800000000, -0.0000088600000000, 0.0004573000000000 ] - [ 0.0003527000000000, -0.0000000100000000, 0.0003373300000000 ] - [ 0.0003997800000000, -0.0000084800000000, 0.0002276600000000 ] - [ 0.0003196000000000, -0.0000005700000000, 0.0003495500000000 ] - [ -0.0026867400000000, -0.0542228500000000, 0.0001671800000000 ] - [ -0.0001438100000000, -0.0000625500000000, -0.0000012500000000 ] - [ -0.0001421700000000, 0.0092537000000000, -0.0000062200000000 ] - [ -0.0001471900000000, 0.0000651600000000, 0.0000000900000000 ] - [ -0.0001505300000000, -0.0000767000000000, 0.0000046400000000 ] - [ -0.0001474200000000, -0.0008568200000000, 0.0000043400000000 ] - [ -0.0001406300000000, 0.0000297200000000, 0.0000007800000000 ] - [ -0.0001480000000000, 0.0007458000000000, 0.0000054400000000 ] - [ 0.0000417600000000, -0.0011904100000000, 0.0002740900000000 ] - [ 0.0000569800000000, -0.0038927900000000, 0.0002684800000000 ] - [ 0.0000412000000000, 0.0011902500000000, 0.0002734800000000 ] - [ 0.0000491100000000, 0.0050434600000000, 0.0002666100000000 ] - [ 0.0000427600000000, -0.0006033900000000, 0.0002704700000000 ] - [ 0.0000406700000000, -0.0000693800000000, 0.0002657000000000 ] - [ 0.0000434200000000, 0.0008438300000000, 0.0002701300000000 ] - [ 0.0000393400000000, 0.0000770300000000, 0.0002721200000000 ] - [ 0.0004420600000000, -0.0000693200000000, 0.0005183300000000 ] - [ 0.0004265300000000, -0.0038920300000000, 0.0004946800000000 ] - [ 0.0004439600000000, 0.0000766900000000, 0.0005196800000000 ] - [ 0.0004309000000000, 0.0050426200000000, 0.0005188600000000 ] - [ 0.0004466100000000, -0.0011915100000000, 0.0005250600000000 ] - [ 0.0004391300000000, -0.0006037500000000, 0.0005210100000000 ] - [ 0.0004371100000000, 0.0011909900000000, 0.0005171600000000 ] - [ 0.0004367600000000, 0.0008440000000000, 0.0005205800000000 ] - [ 0.0003537600000000, 0.0000138400000000, -0.0000795800000000 ] - [ 0.0001279100000000, 0.0000744200000000, 0.0002905100000000 ] - [ -0.0000504600000000, 0.0000141400000000, 0.0000782800000000 ] - [ 0.0001712000000000, 0.0000763200000000, -0.0002926700000000 ] - [ -0.0000839000000000, 0.0000195500000000, -0.0001627400000000 ] - [ 0.0057108400000000, 0.0011728200000000, -0.0036447900000000 ] - [ 0.0003777200000000, 0.0000209900000000, 0.0001594600000000 ] - [ -0.0054077600000000, 0.0011621400000000, 0.0036189300000000 ] - [ -0.0001548400000000, 0.0000252500000000, 0.0001048400000000 ] - [ 0.0016147700000000, -0.0003664200000000, 0.0025785100000000 ] - [ 0.0000713600000000, 0.0000262800000000, -0.0006453300000000 ] - [ -0.0016800300000000, -0.0003602200000000, -0.0030823500000000 ] - [ -0.0025966000000000, 0.0058644400000000, -0.0085656900000000 ] - [ 0.0000250800000000, -0.0000002900000000, -0.0003223400000000 ] - [ 0.0024946200000000, 0.0058708100000000, 0.0079359800000000 ] - [ -0.0001106700000000, -0.0000004200000000, -0.0002216000000000 ] - [ -0.0062958100000000, 0.0058703500000000, 0.0085406500000000 ] - [ -0.0004973800000000, 0.0000258900000000, -0.0005535000000000 ] - [ 0.0053696200000000, 0.0058651600000000, -0.0095036800000000 ] - [ -0.0003819600000000, 0.0000258600000000, -0.0004884300000000 ] - [ -0.0002769800000000, -0.0003671500000000, -0.0005554400000000 ] - [ -0.0005470400000000, -0.0000001600000000, -0.0004594600000000 ] - [ -0.0006029200000000, -0.0003591100000000, -0.0004725400000000 ] - [ -0.0003412200000000, -0.0000002300000000, -0.0005784400000000 ]- atom: 65 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ 0.0046289400000000, 0.0000000000000000, -0.0052234600000000 ] - [ -0.0011024600000000, 0.0000000000000000, -0.0005059800000000 ] - [ 0.0022611700000000, 0.0000000000000000, -0.0044287000000000 ] - [ -0.0014284400000000, 0.0000000000000000, -0.0012938400000000 ] - [ -0.0056494000000000, 0.0000000000000000, 0.0159251200000000 ] - [ -0.0002129300000000, 0.0000000000000000, 0.0005217400000000 ] - [ 0.0001662700000000, 0.0000000000000000, 0.0009410700000000 ] - [ -0.0001378000000000, 0.0000000000000000, 0.0005610600000000 ] - [ 0.0016475800000000, -0.0000330700000000, 0.0006092700000000 ] - [ -0.0082940400000000, -0.0007491700000000, 0.0112494900000000 ] - [ 0.0016475800000000, 0.0000330700000000, 0.0006092700000000 ] - [ -0.0082940400000000, 0.0007491700000000, 0.0112494900000000 ] - [ -0.0026876100000000, 0.0002265100000000, -0.0023395800000000 ] - [ 0.0025114400000000, 0.0002498800000000, -0.0029139800000000 ] - [ -0.0026876100000000, -0.0002265100000000, -0.0023395800000000 ] - [ 0.0025114400000000, -0.0002498800000000, -0.0029139800000000 ] - [ -0.3326969900000000, 0.0000000000000000, 0.1305050900000000 ] - [ -0.0001186900000000, 0.0000000000000000, 0.0000988700000000 ] - [ -0.0004325200000000, 0.0000000000000000, 0.0010749300000000 ] - [ -0.0002049600000000, 0.0000000000000000, 0.0000952200000000 ] - [ 0.0001082900000000, 0.0000000000000000, -0.0006366400000000 ] - [ -0.0002049700000000, 0.0000000000000000, -0.0003887600000000 ] - [ 0.0001160600000000, 0.0000000000000000, -0.0005956100000000 ] - [ -0.0001709400000000, 0.0000000000000000, -0.0002651700000000 ] - [ 0.0003697400000000, 0.0000000000000000, 0.0003091200000000 ] - [ 0.0017330800000000, 0.0000000000000000, 0.0001182400000000 ] - [ 0.0004183800000000, 0.0000000000000000, 0.0002011200000000 ] - [ 0.0007752800000000, 0.0000000000000000, 0.0008085400000000 ] - [ 0.0002257300000000, 0.0000000000000000, -0.0006515500000000 ] - [ 0.0001091400000000, 0.0000000000000000, -0.0008475500000000 ] - [ 0.0000318500000000, 0.0000000000000000, -0.0006049100000000 ] - [ 0.0000008400000000, 0.0000000000000000, -0.0006757200000000 ] - [ -0.0000423000000000, 0.0000000000000000, -0.0005801500000000 ] - [ -0.0017057700000000, 0.0000000000000000, 0.0014641200000000 ] - [ -0.0000560200000000, 0.0000000000000000, -0.0005726100000000 ] - [ -0.0004031100000000, 0.0000000000000000, -0.0006151300000000 ] - [ -0.0013904200000000, 0.0000000000000000, -0.0003229100000000 ] - [ -0.0001787200000000, 0.0000000000000000, -0.0000510700000000 ] - [ -0.0009932700000000, 0.0000000000000000, 0.0001110600000000 ] - [ 0.0000176400000000, 0.0000000000000000, -0.0002965900000000 ] - [ 0.0002899000000000, 0.0000209800000000, -0.0002462000000000 ] - [ 0.0001569100000000, -0.0003950000000000, -0.0004878400000000 ] - [ 0.0002899000000000, -0.0000209800000000, -0.0002462000000000 ] - [ 0.0001569100000000, 0.0003950000000000, -0.0004878400000000 ] - [ -0.0001271000000000, 0.0000393000000000, 0.0004991300000000 ] - [ 0.0000262900000000, -0.0012046500000000, 0.0000865100000000 ] - [ -0.0001271000000000, -0.0000393000000000, 0.0004991300000000 ] - [ 0.0000262900000000, 0.0012046500000000, 0.0000865100000000 ] - [ -0.0001519400000000, 0.0000112400000000, -0.0000086400000000 ] - [ -0.0003678600000000, -0.0001672200000000, -0.0000548300000000 ] - [ -0.0001519400000000, -0.0000112400000000, -0.0000086400000000 ] - [ -0.0003678600000000, 0.0001672200000000, -0.0000548300000000 ] - [ -0.0012598200000000, 0.0014704600000000, 0.0027512500000000 ] - [ 0.0001027500000000, 0.0000270500000000, 0.0005736500000000 ] - [ -0.0012598200000000, -0.0014704600000000, 0.0027512500000000 ] - [ 0.0001027500000000, -0.0000270500000000, 0.0005736500000000 ] - [ 0.0014644300000000, -0.0004611900000000, 0.0007831400000000 ] - [ 0.0002330700000000, 0.0002353900000000, 0.0006696700000000 ] - [ 0.0014644300000000, 0.0004611900000000, 0.0007831400000000 ] - [ 0.0002330700000000, -0.0002353900000000, 0.0006696700000000 ] - [ 0.0002985000000000, 0.0001122600000000, -0.0000421400000000 ] - [ 0.0003641400000000, -0.0000284000000000, 0.0001224600000000 ] - [ 0.0002985000000000, -0.0001122600000000, -0.0000421400000000 ] - [ 0.0003641400000000, 0.0000284000000000, 0.0001224600000000 ] - [ 0.3630524200000000, 0.0000000000000000, -0.1964469100000000 ] - [ -0.0005091900000000, 0.0000000000000000, -0.0006801400000000 ] - [ 0.0003089500000000, 0.0000000000000000, -0.0040988600000000 ] - [ -0.0004594000000000, 0.0000000000000000, -0.0006577000000000 ] - [ -0.0009404400000000, 0.0000000000000000, 0.0019339200000000 ] - [ 0.0007194000000000, 0.0000000000000000, 0.0012339500000000 ] - [ -0.0011358400000000, 0.0000000000000000, 0.0021184900000000 ] - [ 0.0004639800000000, 0.0000000000000000, 0.0011228000000000 ] - [ -0.0018625800000000, 0.0000000000000000, -0.0001035200000000 ] - [ -0.0012217400000000, 0.0000000000000000, -0.0032195800000000 ] - [ -0.0019503300000000, 0.0000000000000000, -0.0002376700000000 ] - [ 0.0035706500000000, 0.0000000000000000, -0.0020785800000000 ] - [ 0.0020231500000000, 0.0000000000000000, 0.0024562000000000 ] - [ -0.0003114100000000, 0.0000000000000000, 0.0010902600000000 ] - [ 0.0008703500000000, 0.0000000000000000, 0.0014621300000000 ] - [ -0.0002107400000000, 0.0000000000000000, 0.0009544100000000 ] - [ -0.0000916500000000, 0.0000000000000000, 0.0009571100000000 ] - [ 0.0041452500000000, 0.0000000000000000, 0.0087948100000000 ] - [ -0.0000160500000000, 0.0000000000000000, 0.0009234700000000 ] - [ 0.0007200800000000, 0.0000000000000000, 0.0012914500000000 ] - [ 0.0017315700000000, 0.0000000000000000, 0.0004102800000000 ] - [ -0.0024429600000000, 0.0000000000000000, 0.0011731800000000 ] - [ 0.0018809700000000, 0.0000000000000000, 0.0003299300000000 ] - [ -0.0010032600000000, 0.0000000000000000, 0.0016361400000000 ] - [ 0.0005190200000000, -0.0001708500000000, 0.0011760300000000 ] - [ -0.0002168500000000, 0.0002674900000000, 0.0021780900000000 ] - [ 0.0005190200000000, 0.0001708500000000, 0.0011760300000000 ] - [ -0.0002168500000000, -0.0002674900000000, 0.0021780900000000 ] - [ 0.0000499200000000, -0.0000242200000000, -0.0010154400000000 ] - [ -0.0058139700000000, -0.0058498900000000, -0.0009923000000000 ] - [ 0.0000499200000000, 0.0000242200000000, -0.0010154400000000 ] - [ -0.0058139700000000, 0.0058498900000000, -0.0009923000000000 ] - [ -0.0013446000000000, -0.0000544400000000, 0.0003628400000000 ] - [ 0.0015658200000000, 0.0001681800000000, 0.0006530600000000 ] - [ -0.0013446000000000, 0.0000544400000000, 0.0003628400000000 ] - [ 0.0015658200000000, -0.0001681800000000, 0.0006530600000000 ] - [ 0.0035394800000000, -0.0058621200000000, 0.0028381600000000 ] - [ -0.0007748600000000, -0.0001004500000000, -0.0003317100000000 ] - [ 0.0035394800000000, 0.0058621200000000, 0.0028381600000000 ] - [ -0.0007748600000000, 0.0001004500000000, -0.0003317100000000 ] - [ -0.0049204000000000, 0.0084444400000000, 0.0057283900000000 ] - [ -0.0003365400000000, -0.0002732000000000, -0.0006749300000000 ] - [ -0.0049204000000000, -0.0084444400000000, 0.0057283900000000 ] - [ -0.0003365400000000, 0.0002732000000000, -0.0006749300000000 ] - [ -0.0020413700000000, -0.0032437500000000, 0.0018293000000000 ] - [ -0.0000142300000000, 0.0000079200000000, -0.0002751300000000 ] - [ -0.0020413700000000, 0.0032437500000000, 0.0018293000000000 ] - [ -0.0000142300000000, -0.0000079200000000, -0.0002751300000000 ]- atom: 65 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ -0.0045660800000000, 0.0000000000000000, 0.0052424400000000 ] - [ 0.0011707100000000, 0.0000000000000000, 0.0005606900000000 ] - [ -0.0022441800000000, 0.0000000000000000, 0.0044938700000000 ] - [ 0.0014904400000000, 0.0000000000000000, 0.0013326500000000 ] - [ 0.0063273000000000, 0.0000000000000000, -0.0174130000000000 ] - [ 0.0002513100000000, 0.0000000000000000, -0.0004885600000000 ] - [ -0.0000891700000000, 0.0000000000000000, -0.0009458500000000 ] - [ 0.0001814200000000, 0.0000000000000000, -0.0005307500000000 ] - [ -0.0016974700000000, 0.0000306600000000, -0.0006450000000000 ] - [ 0.0082275500000000, 0.0007743200000000, -0.0112825800000000 ] - [ -0.0016974700000000, -0.0000306600000000, -0.0006450000000000 ] - [ 0.0082275500000000, -0.0007743200000000, -0.0112825800000000 ] - [ 0.0026534600000000, -0.0002267400000000, 0.0023137900000000 ] - [ -0.0025881100000000, -0.0002481200000000, 0.0028986400000000 ] - [ 0.0026534600000000, 0.0002267400000000, 0.0023137900000000 ] - [ -0.0025881100000000, 0.0002481200000000, 0.0028986400000000 ] - [ 0.3135824200000000, 0.0000000000000000, -0.1281500400000000 ] - [ -0.0001663500000000, 0.0000000000000000, -0.0002048800000000 ] - [ 0.0001413000000000, 0.0000000000000000, -0.0011789600000000 ] - [ -0.0000773100000000, 0.0000000000000000, -0.0002026800000000 ] - [ -0.0003902700000000, 0.0000000000000000, 0.0005390100000000 ] - [ -0.0000806600000000, 0.0000000000000000, 0.0002829600000000 ] - [ -0.0004121300000000, 0.0000000000000000, 0.0005007700000000 ] - [ -0.0001114700000000, 0.0000000000000000, 0.0001623800000000 ] - [ -0.0000617000000000, 0.0000000000000000, -0.0009663400000000 ] - [ -0.0014279800000000, 0.0000000000000000, -0.0007695200000000 ] - [ -0.0001119100000000, 0.0000000000000000, -0.0008588500000000 ] - [ -0.0004698200000000, 0.0000000000000000, -0.0014777500000000 ] - [ 0.0000817700000000, 0.0000000000000000, 0.0000071100000000 ] - [ 0.0001990900000000, 0.0000000000000000, 0.0002028300000000 ] - [ 0.0002787400000000, 0.0000000000000000, -0.0000424500000000 ] - [ 0.0003061300000000, 0.0000000000000000, 0.0000237000000000 ] - [ -0.0006279900000000, 0.0000000000000000, -0.0001018800000000 ] - [ 0.0010297200000000, 0.0000000000000000, -0.0021057700000000 ] - [ -0.0006164600000000, 0.0000000000000000, -0.0001117400000000 ] - [ -0.0002648300000000, 0.0000000000000000, -0.0000628600000000 ] - [ 0.0007135600000000, 0.0000000000000000, -0.0003728600000000 ] - [ -0.0004939900000000, 0.0000000000000000, -0.0006417300000000 ] - [ 0.0003297800000000, 0.0000000000000000, -0.0007931300000000 ] - [ -0.0006879700000000, 0.0000000000000000, -0.0003853700000000 ] - [ -0.0000102300000000, -0.0000214800000000, 0.0003562700000000 ] - [ 0.0001227100000000, 0.0003889800000000, 0.0005987800000000 ] - [ -0.0000102300000000, 0.0000214800000000, 0.0003562700000000 ] - [ 0.0001227100000000, -0.0003889800000000, 0.0005987800000000 ] - [ 0.0004112100000000, -0.0000375200000000, -0.0003943600000000 ] - [ 0.0002624000000000, 0.0012174600000000, 0.0000178800000000 ] - [ 0.0004112100000000, 0.0000375200000000, -0.0003943600000000 ] - [ 0.0002624000000000, -0.0012174600000000, 0.0000178800000000 ] - [ -0.0001555900000000, -0.0000104600000000, 0.0006670600000000 ] - [ 0.0000567000000000, 0.0001650000000000, 0.0007087900000000 ] - [ -0.0001555900000000, 0.0000104600000000, 0.0006670600000000 ] - [ 0.0000567000000000, -0.0001650000000000, 0.0007087900000000 ] - [ 0.0009344500000000, -0.0014451200000000, -0.0021151700000000 ] - [ -0.0004127700000000, -0.0000273600000000, 0.0000799200000000 ] - [ 0.0009344500000000, 0.0014451200000000, -0.0021151700000000 ] - [ -0.0004127700000000, 0.0000273600000000, 0.0000799200000000 ] - [ -0.0008024100000000, 0.0004590200000000, -0.0001012300000000 ] - [ 0.0004399200000000, -0.0002306200000000, 0.0000132800000000 ] - [ -0.0008024100000000, -0.0004590200000000, -0.0001012300000000 ] - [ 0.0004399200000000, 0.0002306200000000, 0.0000132800000000 ] - [ 0.0003720800000000, -0.0001161800000000, 0.0007298900000000 ] - [ 0.0003066500000000, 0.0000282700000000, 0.0005672700000000 ] - [ 0.0003720800000000, 0.0001161800000000, 0.0007298900000000 ] - [ 0.0003066500000000, -0.0000282700000000, 0.0005672700000000 ] - [ -0.3451157700000000, 0.0000000000000000, 0.1954033500000000 ] - [ 0.0002192300000000, 0.0000000000000000, 0.0006870300000000 ] - [ -0.0006021700000000, 0.0000000000000000, 0.0041291700000000 ] - [ 0.0001631000000000, 0.0000000000000000, 0.0006673200000000 ] - [ 0.0006422200000000, 0.0000000000000000, -0.0019402900000000 ] - [ -0.0010198100000000, 0.0000000000000000, -0.0012386100000000 ] - [ 0.0008643900000000, 0.0000000000000000, -0.0021371200000000 ] - [ -0.0007683400000000, 0.0000000000000000, -0.0011253200000000 ] - [ 0.0019459900000000, 0.0000000000000000, 0.0006513500000000 ] - [ 0.0012259700000000, 0.0000000000000000, 0.0037327300000000 ] - [ 0.0020414800000000, 0.0000000000000000, 0.0007851100000000 ] - [ -0.0034984900000000, 0.0000000000000000, 0.0026506000000000 ] - [ -0.0019754000000000, 0.0000000000000000, -0.0019448700000000 ] - [ 0.0003993700000000, 0.0000000000000000, -0.0005637600000000 ] - [ -0.0007991400000000, 0.0000000000000000, -0.0009265500000000 ] - [ 0.0002977600000000, 0.0000000000000000, -0.0004125500000000 ] - [ 0.0009724500000000, 0.0000000000000000, 0.0000785300000000 ] - [ -0.0031813700000000, 0.0000000000000000, -0.0076227100000000 ] - [ 0.0009015600000000, 0.0000000000000000, 0.0001152100000000 ] - [ 0.0001987500000000, 0.0000000000000000, -0.0002984100000000 ] - [ -0.0008429900000000, 0.0000000000000000, 0.0006402100000000 ] - [ 0.0033679300000000, 0.0000000000000000, -0.0001240000000000 ] - [ -0.0010141100000000, 0.0000000000000000, 0.0007064700000000 ] - [ 0.0018908000000000, 0.0000000000000000, -0.0006059500000000 ] - [ -0.0002235900000000, 0.0001715700000000, -0.0011909700000000 ] - [ 0.0005188600000000, -0.0002582000000000, -0.0021974500000000 ] - [ -0.0002235900000000, -0.0001715700000000, -0.0011909700000000 ] - [ 0.0005188600000000, 0.0002582000000000, -0.0021974500000000 ] - [ 0.0002465700000000, 0.0000240900000000, 0.0010192400000000 ] - [ 0.0062006200000000, 0.0059665000000000, 0.0009924300000000 ] - [ 0.0002465700000000, -0.0000240900000000, 0.0010192400000000 ] - [ 0.0062006200000000, -0.0059665000000000, 0.0009924300000000 ] - [ 0.0012659400000000, 0.0000568700000000, -0.0009097600000000 ] - [ -0.0016646700000000, -0.0001596300000000, -0.0012099600000000 ] - [ 0.0012659400000000, -0.0000568700000000, -0.0009097600000000 ] - [ -0.0016646700000000, 0.0001596300000000, -0.0012099600000000 ] - [ -0.0036676500000000, 0.0059021400000000, -0.0033697300000000 ] - [ 0.0006999100000000, 0.0001030200000000, -0.0002057900000000 ] - [ -0.0036676500000000, -0.0059021400000000, -0.0033697300000000 ] - [ 0.0006999100000000, -0.0001030200000000, -0.0002057900000000 ] - [ 0.0040049200000000, -0.0083680200000000, -0.0067476700000000 ] - [ -0.0005536100000000, 0.0002690300000000, -0.0003631600000000 ] - [ 0.0040049200000000, 0.0083680200000000, -0.0067476700000000 ] - [ -0.0005536100000000, -0.0002690300000000, -0.0003631600000000 ] - [ 0.0011765900000000, 0.0033063000000000, -0.0028885400000000 ] - [ -0.0008728500000000, -0.0000064600000000, -0.0007670400000000 ] - [ 0.0011765900000000, -0.0033063000000000, -0.0028885400000000 ] - [ -0.0008728500000000, 0.0000064600000000, -0.0007670400000000 ]- atom: 73 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ 0.0119974800000000, 0.0000000000000000, -0.0033061200000000 ] - [ -0.0040478500000000, 0.0000000000000000, 0.0012079200000000 ] - [ 0.0048931200000000, 0.0000000000000000, -0.0036080900000000 ] - [ -0.0036163600000000, 0.0000000000000000, 0.0011590900000000 ] - [ -0.0008958300000000, 0.0000000000000000, 0.0019695500000000 ] - [ 0.0009900300000000, 0.0000000000000000, -0.0047527100000000 ] - [ -0.0005999800000000, 0.0000000000000000, 0.0014100700000000 ] - [ 0.0004001700000000, 0.0000000000000000, -0.0029533800000000 ] - [ 0.0161648300000000, -0.0036620800000000, 0.0026371300000000 ] - [ -0.0058473900000000, -0.0003385700000000, 0.0002218600000000 ] - [ 0.0161648300000000, 0.0036620800000000, 0.0026371300000000 ] - [ -0.0058473900000000, 0.0003385700000000, 0.0002218600000000 ] - [ 0.0004705600000000, -0.0002818600000000, 0.0010440200000000 ] - [ -0.0005379200000000, -0.0001578600000000, -0.0021858100000000 ] - [ 0.0004705600000000, 0.0002818600000000, 0.0010440200000000 ] - [ -0.0005379200000000, 0.0001578600000000, -0.0021858100000000 ] - [ -0.0026779500000000, 0.0000000000000000, 0.0009661900000000 ] - [ 0.0003567200000000, 0.0000000000000000, 0.0018474400000000 ] - [ -0.0001460500000000, 0.0000000000000000, 0.0009556000000000 ] - [ -0.0007714000000000, 0.0000000000000000, -0.0002588400000000 ] - [ 0.0000974000000000, 0.0000000000000000, 0.0004043500000000 ] - [ -0.0001707400000000, 0.0000000000000000, -0.0002747600000000 ] - [ -0.0000555600000000, 0.0000000000000000, 0.0002035800000000 ] - [ -0.0001926700000000, 0.0000000000000000, -0.0002914400000000 ] - [ 0.0246799400000000, 0.0000000000000000, -0.0759432400000000 ] - [ -0.0003474600000000, 0.0000000000000000, -0.0004977600000000 ] - [ 0.0009271700000000, 0.0000000000000000, 0.0002287800000000 ] - [ -0.0001928500000000, 0.0000000000000000, -0.0004982900000000 ] - [ 0.0002126300000000, 0.0000000000000000, 0.0000337200000000 ] - [ -0.0000567500000000, 0.0000000000000000, -0.0006725700000000 ] - [ 0.0002060100000000, 0.0000000000000000, -0.0000117200000000 ] - [ -0.0000465000000000, 0.0000000000000000, -0.0006864500000000 ] - [ 0.0004079700000000, 0.0000000000000000, 0.0003776000000000 ] - [ -0.0005937700000000, 0.0000000000000000, -0.0003878700000000 ] - [ 0.0005945100000000, 0.0000000000000000, -0.0004201400000000 ] - [ -0.0006355800000000, 0.0000000000000000, -0.0002975400000000 ] - [ -0.0005020300000000, 0.0000000000000000, 0.0003898500000000 ] - [ -0.0007690700000000, 0.0000000000000000, -0.0006515300000000 ] - [ -0.0000127000000000, 0.0000000000000000, -0.0002009400000000 ] - [ -0.0006950100000000, 0.0000000000000000, -0.0005004500000000 ] - [ 0.0001564400000000, 0.0000786000000000, 0.0006770200000000 ] - [ -0.0001661100000000, 0.0000133600000000, -0.0003261000000000 ] - [ 0.0001564400000000, -0.0000786000000000, 0.0006770200000000 ] - [ -0.0001661100000000, -0.0000133600000000, -0.0003261000000000 ] - [ 0.0006082700000000, -0.0004659700000000, 0.0010005400000000 ] - [ -0.0000423800000000, 0.0000465300000000, -0.0000968800000000 ] - [ 0.0006082700000000, 0.0004659700000000, 0.0010005400000000 ] - [ -0.0000423800000000, -0.0000465300000000, -0.0000968800000000 ] - [ -0.0003377500000000, -0.0001689800000000, 0.0004779300000000 ] - [ -0.0003078400000000, -0.0000042600000000, 0.0001428700000000 ] - [ -0.0003377500000000, 0.0001689800000000, 0.0004779300000000 ] - [ -0.0003078400000000, 0.0000042600000000, 0.0001428700000000 ] - [ -0.0002050300000000, -0.0002906200000000, 0.0008526600000000 ] - [ -0.0006311700000000, 0.0002818500000000, -0.0002033600000000 ] - [ -0.0002050300000000, 0.0002906200000000, 0.0008526600000000 ] - [ -0.0006311700000000, -0.0002818500000000, -0.0002033600000000 ] - [ 0.0012477600000000, -0.0057655600000000, 0.0022005300000000 ] - [ -0.0002036200000000, 0.0001292600000000, 0.0002494600000000 ] - [ 0.0012477600000000, 0.0057655600000000, 0.0022005300000000 ] - [ -0.0002036200000000, -0.0001292600000000, 0.0002494600000000 ] - [ 0.0004736700000000, -0.0000150200000000, 0.0004567200000000 ] - [ 0.0001693400000000, 0.0000123200000000, 0.0001878800000000 ] - [ 0.0004736700000000, 0.0000150200000000, 0.0004567200000000 ] - [ 0.0001693400000000, -0.0000123200000000, 0.0001878800000000 ] - [ 0.0018893900000000, 0.0000000000000000, -0.0010329800000000 ] - [ 0.0087713300000000, 0.0000000000000000, 0.0037083100000000 ] - [ 0.0011273600000000, 0.0000000000000000, -0.0015726500000000 ] - [ 0.0008558800000000, 0.0000000000000000, 0.0046440300000000 ] - [ -0.0016240200000000, 0.0000000000000000, 0.0014567200000000 ] - [ 0.0002058700000000, 0.0000000000000000, -0.0002092000000000 ] - [ -0.0008333300000000, 0.0000000000000000, 0.0005601800000000 ] - [ 0.0001831700000000, 0.0000000000000000, -0.0001037000000000 ] - [ -0.0868842600000000, 0.0000000000000000, 0.0609585700000000 ] - [ 0.0025014300000000, 0.0000000000000000, 0.0005717900000000 ] - [ -0.0056554400000000, 0.0000000000000000, -0.0002550000000000 ] - [ 0.0021647300000000, 0.0000000000000000, 0.0005180100000000 ] - [ -0.0002935800000000, 0.0000000000000000, -0.0004357800000000 ] - [ 0.0006378800000000, 0.0000000000000000, 0.0013915400000000 ] - [ -0.0002888000000000, 0.0000000000000000, -0.0003837300000000 ] - [ 0.0006191400000000, 0.0000000000000000, 0.0014777300000000 ] - [ 0.0057134700000000, 0.0000000000000000, -0.0053916200000000 ] - [ 0.0024479400000000, 0.0000000000000000, 0.0010793500000000 ] - [ 0.0009780800000000, 0.0000000000000000, -0.0043698900000000 ] - [ 0.0021364600000000, 0.0000000000000000, 0.0013339600000000 ] - [ -0.0002974600000000, 0.0000000000000000, -0.0000491400000000 ] - [ 0.0010944700000000, 0.0000000000000000, 0.0008933200000000 ] - [ -0.0004449700000000, 0.0000000000000000, 0.0008433700000000 ] - [ 0.0010209200000000, 0.0000000000000000, 0.0007602700000000 ] - [ 0.0007934600000000, -0.0001172000000000, -0.0011435700000000 ] - [ 0.0007080800000000, 0.0016260400000000, 0.0021682300000000 ] - [ 0.0007934600000000, 0.0001172000000000, -0.0011435700000000 ] - [ 0.0007080800000000, -0.0016260400000000, 0.0021682300000000 ] - [ -0.0020993900000000, -0.0025198300000000, 0.0028557400000000 ] - [ 0.0010166600000000, 0.0000697700000000, -0.0003624400000000 ] - [ -0.0020993900000000, 0.0025198300000000, 0.0028557400000000 ] - [ 0.0010166600000000, -0.0000697700000000, -0.0003624400000000 ] - [ -0.0045814700000000, 0.0003435500000000, -0.0021178200000000 ] - [ 0.0017661400000000, -0.0000332900000000, 0.0000768500000000 ] - [ -0.0045814700000000, -0.0003435500000000, -0.0021178200000000 ] - [ 0.0017661400000000, 0.0000332900000000, 0.0000768500000000 ] - [ -0.0002876900000000, 0.0002576800000000, -0.0012047000000000 ] - [ 0.0007114500000000, -0.0002387600000000, 0.0012641400000000 ] - [ -0.0002876900000000, -0.0002576800000000, -0.0012047000000000 ] - [ 0.0007114500000000, 0.0002387600000000, 0.0012641400000000 ] - [ 0.0072462000000000, 0.0107992900000000, 0.0023715300000000 ] - [ 0.0024035500000000, -0.0001161400000000, -0.0013808000000000 ] - [ 0.0072462000000000, -0.0107992900000000, 0.0023715300000000 ] - [ 0.0024035500000000, 0.0001161400000000, -0.0013808000000000 ] - [ -0.0004393800000000, 0.0001035200000000, -0.0006667800000000 ] - [ -0.0006306300000000, 0.0000015900000000, 0.0001364700000000 ] - [ -0.0004393800000000, -0.0001035200000000, -0.0006667800000000 ] - [ -0.0006306300000000, -0.0000015900000000, 0.0001364700000000 ]- atom: 73 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ -0.0117584200000000, 0.0000000000000000, 0.0037319600000000 ] - [ 0.0040890000000000, 0.0000000000000000, -0.0011808100000000 ] - [ -0.0048217000000000, 0.0000000000000000, 0.0036315600000000 ] - [ 0.0036657100000000, 0.0000000000000000, -0.0011322700000000 ] - [ 0.0009402900000000, 0.0000000000000000, -0.0019253700000000 ] - [ -0.0009655200000000, 0.0000000000000000, 0.0047743000000000 ] - [ 0.0006473900000000, 0.0000000000000000, -0.0013728300000000 ] - [ -0.0003756000000000, 0.0000000000000000, 0.0029681600000000 ] - [ -0.0167690400000000, 0.0043437400000000, -0.0026058900000000 ] - [ 0.0057789700000000, 0.0003394900000000, -0.0002594300000000 ] - [ -0.0167690400000000, -0.0043437400000000, -0.0026058900000000 ] - [ 0.0057789700000000, -0.0003394900000000, -0.0002594300000000 ] - [ -0.0005104600000000, 0.0002838700000000, -0.0010799900000000 ] - [ 0.0004809200000000, 0.0001616400000000, 0.0021544100000000 ] - [ -0.0005104600000000, -0.0002838700000000, -0.0010799900000000 ] - [ 0.0004809200000000, -0.0001616400000000, 0.0021544100000000 ] - [ 0.0023503700000000, 0.0000000000000000, -0.0010638400000000 ] - [ -0.0006668500000000, 0.0000000000000000, -0.0019789900000000 ] - [ -0.0001399500000000, 0.0000000000000000, -0.0010551500000000 ] - [ 0.0004909300000000, 0.0000000000000000, 0.0001547500000000 ] - [ -0.0003793500000000, 0.0000000000000000, -0.0005083100000000 ] - [ -0.0001131600000000, 0.0000000000000000, 0.0001666600000000 ] - [ -0.0002350800000000, 0.0000000000000000, -0.0003069500000000 ] - [ -0.0000904700000000, 0.0000000000000000, 0.0001833600000000 ] - [ -0.0265884400000000, 0.0000000000000000, 0.0783542200000000 ] - [ 0.0006543200000000, 0.0000000000000000, -0.0001472900000000 ] - [ -0.0006138900000000, 0.0000000000000000, -0.0008821500000000 ] - [ 0.0005009400000000, 0.0000000000000000, -0.0001576100000000 ] - [ 0.0000946800000000, 0.0000000000000000, -0.0006834500000000 ] - [ 0.0003649800000000, 0.0000000000000000, 0.0000224600000000 ] - [ 0.0001022600000000, 0.0000000000000000, -0.0006398600000000 ] - [ 0.0003555500000000, 0.0000000000000000, 0.0000320800000000 ] - [ -0.0010750800000000, 0.0000000000000000, -0.0010578400000000 ] - [ -0.0000753400000000, 0.0000000000000000, -0.0002984200000000 ] - [ -0.0012682400000000, 0.0000000000000000, -0.0002640500000000 ] - [ -0.0000322600000000, 0.0000000000000000, -0.0003865600000000 ] - [ -0.0001684000000000, 0.0000000000000000, -0.0010693700000000 ] - [ 0.0000972100000000, 0.0000000000000000, -0.0000325000000000 ] - [ -0.0006492000000000, 0.0000000000000000, -0.0004806200000000 ] - [ 0.0000256800000000, 0.0000000000000000, -0.0001831000000000 ] - [ 0.0001257100000000, -0.0000759000000000, -0.0005709400000000 ] - [ 0.0004511700000000, -0.0000119900000000, 0.0004284400000000 ] - [ 0.0001257100000000, 0.0000759000000000, -0.0005709400000000 ] - [ 0.0004511700000000, 0.0000119900000000, 0.0004284400000000 ] - [ -0.0003123400000000, 0.0004701200000000, -0.0009065500000000 ] - [ 0.0003235600000000, -0.0000462700000000, 0.0002034300000000 ] - [ -0.0003123400000000, -0.0004701200000000, -0.0009065500000000 ] - [ 0.0003235600000000, 0.0000462700000000, 0.0002034300000000 ] - [ 0.0000326200000000, 0.0001710700000000, 0.0001763700000000 ] - [ -0.0000003600000000, 0.0000042700000000, 0.0005075300000000 ] - [ 0.0000326200000000, -0.0001710700000000, 0.0001763700000000 ] - [ -0.0000003600000000, -0.0000042700000000, 0.0005075300000000 ] - [ -0.0001032500000000, 0.0002874200000000, -0.0001976400000000 ] - [ 0.0003214300000000, -0.0002854000000000, 0.0008575500000000 ] - [ -0.0001032500000000, -0.0002874200000000, -0.0001976400000000 ] - [ 0.0003214300000000, 0.0002854000000000, 0.0008575500000000 ] - [ -0.0005275500000000, 0.0057574900000000, -0.0015264000000000 ] - [ 0.0008746800000000, -0.0001299000000000, 0.0004321300000000 ] - [ -0.0005275500000000, -0.0057574900000000, -0.0015264000000000 ] - [ 0.0008746800000000, 0.0001299000000000, 0.0004321300000000 ] - [ 0.0001953900000000, 0.0000153600000000, 0.0002265300000000 ] - [ 0.0005018400000000, -0.0000121800000000, 0.0004983500000000 ] - [ 0.0001953900000000, -0.0000153600000000, 0.0002265300000000 ] - [ 0.0005018400000000, 0.0000121800000000, 0.0004983500000000 ] - [ -0.0021665900000000, 0.0000000000000000, 0.0010295200000000 ] - [ -0.0092263700000000, 0.0000000000000000, -0.0037791200000000 ] - [ -0.0014198600000000, 0.0000000000000000, 0.0015646500000000 ] - [ -0.0011539200000000, 0.0000000000000000, -0.0046773900000000 ] - [ 0.0013143700000000, 0.0000000000000000, -0.0014492600000000 ] - [ -0.0005061000000000, 0.0000000000000000, 0.0002118800000000 ] - [ 0.0005455000000000, 0.0000000000000000, -0.0005611700000000 ] - [ -0.0004851700000000, 0.0000000000000000, 0.0001084500000000 ] - [ 0.0899557500000000, 0.0000000000000000, -0.0640806500000000 ] - [ -0.0024088600000000, 0.0000000000000000, -0.0000468800000000 ] - [ 0.0057416200000000, 0.0000000000000000, 0.0007793200000000 ] - [ -0.0020740200000000, 0.0000000000000000, 0.0000232400000000 ] - [ 0.0003791600000000, 0.0000000000000000, 0.0009659100000000 ] - [ -0.0005469600000000, 0.0000000000000000, -0.0008579200000000 ] - [ 0.0003740400000000, 0.0000000000000000, 0.0009165700000000 ] - [ -0.0005285000000000, 0.0000000000000000, -0.0009382100000000 ] - [ -0.0048555700000000, 0.0000000000000000, 0.0064716400000000 ] - [ -0.0015635800000000, 0.0000000000000000, -0.0000268200000000 ] - [ -0.0000992900000000, 0.0000000000000000, 0.0054489000000000 ] - [ -0.0012510200000000, 0.0000000000000000, -0.0002846200000000 ] - [ 0.0011767000000000, 0.0000000000000000, 0.0010979900000000 ] - [ -0.0002049600000000, 0.0000000000000000, 0.0001487800000000 ] - [ 0.0013097000000000, 0.0000000000000000, 0.0002030400000000 ] - [ -0.0001373900000000, 0.0000000000000000, 0.0002786500000000 ] - [ -0.0004919100000000, 0.0001141400000000, 0.0011423300000000 ] - [ -0.0004092000000000, -0.0016398900000000, -0.0021693400000000 ] - [ -0.0004919100000000, -0.0001141400000000, 0.0011423300000000 ] - [ -0.0004092000000000, 0.0016398900000000, -0.0021693400000000 ] - [ 0.0024422500000000, 0.0024847500000000, -0.0028115800000000 ] - [ -0.0007115800000000, -0.0000676500000000, 0.0003564900000000 ] - [ 0.0024422500000000, -0.0024847500000000, -0.0028115800000000 ] - [ -0.0007115800000000, 0.0000676500000000, 0.0003564900000000 ] - [ 0.0045021400000000, -0.0003171900000000, 0.0015815200000000 ] - [ -0.0018515500000000, 0.0000329900000000, -0.0006099900000000 ] - [ 0.0045021400000000, 0.0003171900000000, 0.0015815200000000 ] - [ -0.0018515500000000, -0.0000329900000000, -0.0006099900000000 ] - [ 0.0001964800000000, -0.0002542100000000, 0.0006638700000000 ] - [ -0.0007891900000000, 0.0002435800000000, -0.0018046500000000 ] - [ 0.0001964800000000, 0.0002542100000000, 0.0006638700000000 ] - [ -0.0007891900000000, -0.0002435800000000, -0.0018046500000000 ] - [ -0.0080437800000000, -0.0106510700000000, -0.0033536500000000 ] - [ -0.0032751300000000, 0.0001173400000000, 0.0003410900000000 ] - [ -0.0080437800000000, 0.0106510700000000, -0.0033536500000000 ] - [ -0.0032751300000000, -0.0001173400000000, 0.0003410900000000 ] - [ -0.0004401500000000, -0.0001023700000000, -0.0003776100000000 ] - [ -0.0002571800000000, 0.0000004700000000, -0.0011757100000000 ] - [ -0.0004401500000000, 0.0001023700000000, -0.0003776100000000 ] - [ -0.0002571800000000, -0.0000004700000000, -0.0011757100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000344900000000, 0.0098645100000000, 0.0000772800000000 ] - [ 0.0000286200000000, 0.0011545600000000, 0.0000115500000000 ] - [ 0.0000238800000000, -0.0061518100000000, 0.0000065300000000 ] - [ 0.0000273900000000, -0.0011978600000000, 0.0000083900000000 ] - [ 0.0000238600000000, 0.0003458800000000, 0.0000134700000000 ] - [ 0.0000242500000000, 0.0040694100000000, 0.0000127100000000 ] - [ 0.0000238900000000, -0.0003405100000000, 0.0000160900000000 ] - [ 0.0000239100000000, -0.0041484900000000, 0.0000198600000000 ] - [ -0.0028701200000000, 0.0104203700000000, -0.0030908700000000 ] - [ -0.0022605200000000, 0.0001937000000000, 0.0004102300000000 ] - [ 0.0021288400000000, 0.0097318000000000, 0.0030932000000000 ] - [ 0.0022192000000000, 0.0001800700000000, -0.0004362300000000 ] - [ -0.0001416000000000, 0.0000062900000000, 0.0002799800000000 ] - [ -0.0000744800000000, -0.0000026000000000, -0.0001213200000000 ] - [ 0.0000909800000000, 0.0000008100000000, -0.0003148900000000 ] - [ 0.0000262700000000, -0.0000106400000000, 0.0000956500000000 ] - [ -0.0001320900000000, 0.0013847600000000, -0.0000566800000000 ] - [ -0.0001392200000000, 0.0002418200000000, -0.0000437300000000 ] - [ -0.0001435800000000, -0.0010951900000000, -0.0000529300000000 ] - [ -0.0001405500000000, -0.0005241800000000, -0.0000500000000000 ] - [ -0.0001418800000000, 0.0001676200000000, -0.0000534900000000 ] - [ -0.0001416500000000, 0.0000566800000000, -0.0000530600000000 ] - [ -0.0001455600000000, -0.0002077200000000, -0.0000505700000000 ] - [ -0.0001412100000000, -0.0000593400000000, -0.0000528100000000 ] - [ -0.0002942800000000, 0.0045455500000000, 0.0019066700000000 ] - [ 0.0001534600000000, 0.0001028300000000, -0.0003216500000000 ] - [ 0.0001549800000000, -0.0021362200000000, -0.0003226400000000 ] - [ 0.0001550200000000, -0.0000943400000000, -0.0003278800000000 ] - [ 0.0001532200000000, 0.0000152200000000, -0.0003251700000000 ] - [ 0.0001537300000000, 0.0000543800000000, -0.0003234300000000 ] - [ 0.0001534400000000, -0.0000149700000000, -0.0003256900000000 ] - [ 0.0001543800000000, -0.0000352000000000, -0.0003264700000000 ] - [ -0.0003340900000000, 0.0005605900000000, -0.0003457800000000 ] - [ -0.0003351300000000, -0.0001034300000000, -0.0003428200000000 ] - [ -0.0003388900000000, -0.0003156800000000, -0.0003448300000000 ] - [ -0.0003330800000000, 0.0002375900000000, -0.0003417700000000 ] - [ -0.0003372800000000, 0.0004760200000000, -0.0003448000000000 ] - [ -0.0003368300000000, 0.0000338400000000, -0.0003447000000000 ] - [ -0.0003341600000000, -0.0003545800000000, -0.0003408600000000 ] - [ -0.0003337400000000, -0.0000373300000000, -0.0003415300000000 ] - [ 0.0002236800000000, -0.0000243000000000, 0.0000307500000000 ] - [ 0.0000756200000000, -0.0000086800000000, -0.0000626400000000 ] - [ 0.0000553800000000, -0.0000243200000000, 0.0000734400000000 ] - [ 0.0002050200000000, -0.0000086500000000, 0.0001678900000000 ] - [ -0.0004914900000000, -0.0007653400000000, 0.0019477700000000 ] - [ 0.0001359100000000, 0.0000000600000000, 0.0000716800000000 ] - [ 0.0007767900000000, -0.0007682900000000, -0.0018341200000000 ] - [ 0.0001416400000000, -0.0000006500000000, 0.0000368500000000 ] - [ -0.0002817500000000, 0.0009591600000000, 0.0004418300000000 ] - [ -0.0001888600000000, -0.0000048400000000, 0.0003418100000000 ] - [ -0.0000271900000000, 0.0009723800000000, 0.0002137600000000 ] - [ -0.0001189900000000, -0.0000046500000000, 0.0003100600000000 ] - [ -0.0004770200000000, -0.0000430700000000, 0.0004537200000000 ] - [ 0.0000006100000000, -0.0000176100000000, 0.0003382100000000 ] - [ 0.0001680900000000, -0.0000450900000000, 0.0001987900000000 ] - [ -0.0003084600000000, -0.0000203000000000, 0.0003166100000000 ] - [ -0.0027484900000000, -0.0046478000000000, 0.0023628500000000 ] - [ 0.0000581000000000, -0.0001190200000000, 0.0009048800000000 ] - [ 0.0033706600000000, -0.0046673400000000, -0.0016945600000000 ] - [ 0.0006086000000000, -0.0001201000000000, -0.0002136100000000 ] - [ 0.0003919400000000, 0.0000011500000000, 0.0003004700000000 ] - [ 0.0003917200000000, -0.0000027800000000, 0.0002022100000000 ] - [ 0.0002759000000000, 0.0000009000000000, 0.0003836600000000 ] - [ 0.0002810400000000, -0.0000032000000000, 0.0004847400000000 ] - [ -0.0001547400000000, -0.0011910400000000, 0.0000027500000000 ] - [ -0.0001151400000000, -0.0038923400000000, -0.0000008600000000 ] - [ -0.0001462700000000, 0.0011908500000000, 0.0000011700000000 ] - [ -0.0001449200000000, 0.0050431500000000, -0.0000069700000000 ] - [ -0.0001469300000000, -0.0006033000000000, -0.0000018000000000 ] - [ -0.0001483400000000, -0.0000693700000000, 0.0000023100000000 ] - [ -0.0001419900000000, 0.0008437800000000, -0.0000052800000000 ] - [ -0.0001494600000000, 0.0000770200000000, 0.0000034900000000 ] - [ 0.0011666800000000, -0.0542176800000000, -0.0020037600000000 ] - [ 0.0000386800000000, -0.0008568400000000, 0.0002604700000000 ] - [ 0.0000459500000000, 0.0092531100000000, 0.0002793100000000 ] - [ 0.0000377000000000, 0.0007460000000000, 0.0002752400000000 ] - [ 0.0000432800000000, -0.0000624400000000, 0.0002673600000000 ] - [ 0.0000403800000000, -0.0000768500000000, 0.0002644200000000 ] - [ 0.0000429700000000, 0.0000649500000000, 0.0002689500000000 ] - [ 0.0000392800000000, 0.0000298600000000, 0.0002698300000000 ] - [ 0.0004281800000000, -0.0038921900000000, 0.0005290400000000 ] - [ 0.0004396200000000, -0.0006032300000000, 0.0005189800000000 ] - [ 0.0004472900000000, 0.0050430100000000, 0.0005322500000000 ] - [ 0.0004371100000000, 0.0008434100000000, 0.0005176100000000 ] - [ 0.0004459500000000, -0.0011914300000000, 0.0005233900000000 ] - [ 0.0004449700000000, -0.0000696500000000, 0.0005205000000000 ] - [ 0.0004367100000000, 0.0011909200000000, 0.0005169900000000 ] - [ 0.0004394800000000, 0.0000770500000000, 0.0005159800000000 ] - [ 0.0002036900000000, 0.0000256400000000, -0.0000312600000000 ] - [ 0.0000973200000000, -0.0003672500000000, 0.0001577900000000 ] - [ 0.0000978300000000, 0.0000259600000000, 0.0000303200000000 ] - [ 0.0001939100000000, -0.0003594800000000, -0.0001675500000000 ] - [ -0.0047667900000000, 0.0058701000000000, -0.0096032300000000 ] - [ 0.0001505400000000, -0.0000000600000000, -0.0001238200000000 ] - [ 0.0050250500000000, 0.0058655200000000, 0.0095224800000000 ] - [ 0.0001515100000000, -0.0000006600000000, 0.0001134800000000 ] - [ 0.0003332100000000, 0.0011717200000000, 0.0063570400000000 ] - [ -0.0000770500000000, 0.0000147500000000, -0.0000501400000000 ] - [ -0.0003993500000000, 0.0011627700000000, -0.0068908800000000 ] - [ -0.0000120200000000, 0.0000132200000000, -0.0004866500000000 ] - [ 0.0002135200000000, 0.0000201700000000, -0.0003905500000000 ] - [ -0.0002848200000000, 0.0000740300000000, -0.0004378600000000 ] - [ -0.0002966600000000, 0.0000204200000000, -0.0001480700000000 ] - [ 0.0001992400000000, 0.0000767300000000, -0.0001056300000000 ] - [ 0.0080218000000000, 0.0058629900000000, 0.0014178300000000 ] - [ -0.0037372400000000, -0.0003669000000000, -0.0005098800000000 ] - [ -0.0088126300000000, 0.0058697000000000, -0.0024238100000000 ] - [ 0.0028144800000000, -0.0003593300000000, -0.0005311800000000 ] - [ -0.0004315500000000, 0.0000000900000000, -0.0004375500000000 ] - [ -0.0007179800000000, 0.0000259600000000, -0.0008106200000000 ] - [ -0.0004451800000000, -0.0000005100000000, -0.0006014900000000 ] - [ -0.0001695900000000, 0.0000258800000000, -0.0002321700000000 ]- atom: 73 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ -0.0003031000000000, 0.0000000000000000, 0.0171083100000000 ] - [ 0.0030613000000000, 0.0000000000000000, -0.0004573300000000 ] - [ -0.0039405000000000, 0.0000000000000000, 0.0039911300000000 ] - [ 0.0017888300000000, 0.0000000000000000, -0.0005218100000000 ] - [ 0.0012542300000000, 0.0000000000000000, -0.0014697200000000 ] - [ -0.0031715100000000, 0.0000000000000000, -0.0018122300000000 ] - [ 0.0010365300000000, 0.0000000000000000, -0.0009613600000000 ] - [ -0.0031040000000000, 0.0000000000000000, -0.0012109600000000 ] - [ -0.0109081100000000, 0.0048419400000000, 0.0101152200000000 ] - [ 0.0024272000000000, 0.0001126200000000, 0.0008873300000000 ] - [ -0.0109081100000000, -0.0048419400000000, 0.0101152200000000 ] - [ 0.0024272000000000, -0.0001126200000000, 0.0008873300000000 ] - [ 0.0008669900000000, 0.0003128800000000, -0.0022052900000000 ] - [ -0.0007604900000000, -0.0000825500000000, -0.0015059300000000 ] - [ 0.0008669900000000, -0.0003128800000000, -0.0022052900000000 ] - [ -0.0007604900000000, 0.0000825500000000, -0.0015059300000000 ] - [ 0.0018418800000000, 0.0000000000000000, -0.0001502600000000 ] - [ 0.0002056800000000, 0.0000000000000000, 0.0001178000000000 ] - [ -0.0000794200000000, 0.0000000000000000, -0.0002585700000000 ] - [ 0.0002163000000000, 0.0000000000000000, 0.0000744600000000 ] - [ -0.0000423700000000, 0.0000000000000000, -0.0004988500000000 ] - [ -0.0001719600000000, 0.0000000000000000, -0.0002062500000000 ] - [ -0.0000206800000000, 0.0000000000000000, -0.0005891700000000 ] - [ -0.0001489200000000, 0.0000000000000000, -0.0001741300000000 ] - [ -0.0739856100000000, 0.0000000000000000, 0.4065529400000000 ] - [ 0.0003303300000000, 0.0000000000000000, -0.0002598500000000 ] - [ 0.0002192000000000, 0.0000000000000000, -0.0000721600000000 ] - [ 0.0003014900000000, 0.0000000000000000, -0.0002431500000000 ] - [ 0.0002384200000000, 0.0000000000000000, -0.0006277200000000 ] - [ -0.0000198900000000, 0.0000000000000000, -0.0004839400000000 ] - [ 0.0001990300000000, 0.0000000000000000, -0.0005083600000000 ] - [ 0.0000130600000000, 0.0000000000000000, -0.0004710700000000 ] - [ 0.0000927400000000, 0.0000000000000000, -0.0022092000000000 ] - [ -0.0003251300000000, 0.0000000000000000, -0.0005249400000000 ] - [ 0.0000347700000000, 0.0000000000000000, -0.0002339300000000 ] - [ -0.0003356200000000, 0.0000000000000000, -0.0004194100000000 ] - [ 0.0004805600000000, 0.0000000000000000, -0.0009323000000000 ] - [ -0.0003822900000000, 0.0000000000000000, -0.0002603600000000 ] - [ -0.0000575800000000, 0.0000000000000000, -0.0004449100000000 ] - [ -0.0003513000000000, 0.0000000000000000, -0.0002249400000000 ] - [ 0.0003559500000000, -0.0003119800000000, -0.0003158300000000 ] - [ 0.0000948500000000, -0.0001273400000000, 0.0002678600000000 ] - [ 0.0003559500000000, 0.0003119800000000, -0.0003158300000000 ] - [ 0.0000948500000000, 0.0001273400000000, 0.0002678600000000 ] - [ 0.0006348600000000, 0.0009190600000000, -0.0016521400000000 ] - [ 0.0001415600000000, -0.0000171500000000, 0.0000680100000000 ] - [ 0.0006348600000000, -0.0009190600000000, -0.0016521400000000 ] - [ 0.0001415600000000, 0.0000171500000000, 0.0000680100000000 ] - [ 0.0000023800000000, 0.0013873500000000, 0.0003030200000000 ] - [ -0.0001853000000000, -0.0000170900000000, 0.0002275000000000 ] - [ 0.0000023800000000, -0.0013873500000000, 0.0003030200000000 ] - [ -0.0001853000000000, 0.0000170900000000, 0.0002275000000000 ] - [ 0.0001462500000000, 0.0002470000000000, 0.0002597300000000 ] - [ -0.0001402100000000, 0.0001093900000000, 0.0005725800000000 ] - [ 0.0001462500000000, -0.0002470000000000, 0.0002597300000000 ] - [ -0.0001402100000000, -0.0001093900000000, 0.0005725800000000 ] - [ 0.0010018300000000, 0.0042750400000000, 0.0006189000000000 ] - [ 0.0004372000000000, 0.0000381100000000, 0.0004252300000000 ] - [ 0.0010018300000000, -0.0042750400000000, 0.0006189000000000 ] - [ 0.0004372000000000, -0.0000381100000000, 0.0004252300000000 ] - [ 0.0005380400000000, -0.0000118700000000, 0.0001275200000000 ] - [ 0.0002119600000000, -0.0000226900000000, 0.0003292800000000 ] - [ 0.0005380400000000, 0.0000118700000000, 0.0001275200000000 ] - [ 0.0002119600000000, 0.0000226900000000, 0.0003292800000000 ] - [ -0.0016186500000000, 0.0000000000000000, -0.0001325600000000 ] - [ -0.0001778800000000, 0.0000000000000000, -0.0028052600000000 ] - [ -0.0008531200000000, 0.0000000000000000, 0.0002230800000000 ] - [ -0.0003357200000000, 0.0000000000000000, -0.0044942600000000 ] - [ 0.0004283700000000, 0.0000000000000000, 0.0013886800000000 ] - [ -0.0003901700000000, 0.0000000000000000, 0.0008911200000000 ] - [ 0.0007983800000000, 0.0000000000000000, 0.0012534900000000 ] - [ -0.0003624600000000, 0.0000000000000000, 0.0007080300000000 ] - [ 0.0947913500000000, 0.0000000000000000, -0.4521705600000000 ] - [ -0.0009012200000000, 0.0000000000000000, -0.0001834400000000 ] - [ 0.0023940100000000, 0.0000000000000000, -0.0016578300000000 ] - [ -0.0007937900000000, 0.0000000000000000, 0.0000608700000000 ] - [ -0.0003955000000000, 0.0000000000000000, 0.0009381800000000 ] - [ 0.0007290500000000, 0.0000000000000000, 0.0007902700000000 ] - [ -0.0003565300000000, 0.0000000000000000, 0.0008537700000000 ] - [ 0.0008082100000000, 0.0000000000000000, 0.0009950200000000 ] - [ -0.0085341600000000, 0.0000000000000000, 0.0058153700000000 ] - [ 0.0013440400000000, 0.0000000000000000, -0.0006650100000000 ] - [ -0.0003697300000000, 0.0000000000000000, 0.0011707000000000 ] - [ 0.0001973200000000, 0.0000000000000000, -0.0004170400000000 ] - [ -0.0000937900000000, 0.0000000000000000, 0.0025402300000000 ] - [ 0.0003395400000000, 0.0000000000000000, 0.0008693400000000 ] - [ -0.0001321200000000, 0.0000000000000000, 0.0016701000000000 ] - [ 0.0003264000000000, 0.0000000000000000, 0.0008335400000000 ] - [ -0.0005708200000000, 0.0003885000000000, 0.0009629700000000 ] - [ 0.0008268400000000, 0.0016368500000000, 0.0003997900000000 ] - [ -0.0005708200000000, -0.0003885000000000, 0.0009629700000000 ] - [ 0.0008268400000000, -0.0016368500000000, 0.0003997900000000 ] - [ 0.0055793500000000, -0.0059007000000000, 0.0041443700000000 ] - [ -0.0002788100000000, -0.0000733300000000, 0.0001029300000000 ] - [ 0.0055793500000000, 0.0059007000000000, 0.0041443700000000 ] - [ -0.0002788100000000, 0.0000733300000000, 0.0001029300000000 ] - [ 0.0006395100000000, 0.0056213600000000, 0.0063201500000000 ] - [ -0.0006361000000000, 0.0002063000000000, -0.0003411100000000 ] - [ 0.0006395100000000, -0.0056213600000000, 0.0063201500000000 ] - [ -0.0006361000000000, -0.0002063000000000, -0.0003411100000000 ] - [ -0.0007260200000000, -0.0002270400000000, 0.0002345700000000 ] - [ 0.0009230600000000, -0.0000214200000000, -0.0003938900000000 ] - [ -0.0007260200000000, 0.0002270400000000, 0.0002345700000000 ] - [ 0.0009230600000000, 0.0000214200000000, -0.0003938900000000 ] - [ -0.0036004600000000, -0.0048246500000000, -0.0049136400000000 ] - [ -0.0016561000000000, -0.0000471800000000, -0.0005907700000000 ] - [ -0.0036004600000000, 0.0048246500000000, -0.0049136400000000 ] - [ -0.0016561000000000, 0.0000471800000000, -0.0005907700000000 ] - [ -0.0008611900000000, -0.0000000700000000, 0.0002311700000000 ] - [ -0.0003623700000000, 0.0000572500000000, 0.0002736700000000 ] - [ -0.0008611900000000, 0.0000000700000000, 0.0002311700000000 ] - [ -0.0003623700000000, -0.0000572500000000, 0.0002736700000000 ]- atom: 73 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ 0.0005793700000000, 0.0000000000000000, -0.0169627300000000 ] - [ -0.0030166600000000, 0.0000000000000000, 0.0004975200000000 ] - [ 0.0040123500000000, 0.0000000000000000, -0.0039716600000000 ] - [ -0.0017589700000000, 0.0000000000000000, 0.0005577400000000 ] - [ -0.0012251400000000, 0.0000000000000000, 0.0015200800000000 ] - [ 0.0032515000000000, 0.0000000000000000, 0.0018535300000000 ] - [ -0.0009979600000000, 0.0000000000000000, 0.0009996500000000 ] - [ 0.0031463000000000, 0.0000000000000000, 0.0012292600000000 ] - [ 0.0107697400000000, -0.0046799300000000, -0.0102132100000000 ] - [ -0.0025000400000000, -0.0001155800000000, -0.0009307300000000 ] - [ 0.0107697400000000, 0.0046799300000000, -0.0102132100000000 ] - [ -0.0025000400000000, 0.0001155800000000, -0.0009307300000000 ] - [ -0.0009112000000000, -0.0003172700000000, 0.0021874000000000 ] - [ 0.0007051900000000, 0.0000930800000000, 0.0014759700000000 ] - [ -0.0009112000000000, 0.0003172700000000, 0.0021874000000000 ] - [ 0.0007051900000000, -0.0000930800000000, 0.0014759700000000 ] - [ -0.0021811300000000, 0.0000000000000000, 0.0000338600000000 ] - [ -0.0004899500000000, 0.0000000000000000, -0.0002117600000000 ] - [ -0.0002063300000000, 0.0000000000000000, 0.0001539700000000 ] - [ -0.0005000700000000, 0.0000000000000000, -0.0001824600000000 ] - [ -0.0002374600000000, 0.0000000000000000, 0.0003921300000000 ] - [ -0.0001093100000000, 0.0000000000000000, 0.0000991600000000 ] - [ -0.0002713100000000, 0.0000000000000000, 0.0004878600000000 ] - [ -0.0001326500000000, 0.0000000000000000, 0.0000668400000000 ] - [ 0.0761641700000000, 0.0000000000000000, -0.4372917300000000 ] - [ -0.0000276900000000, 0.0000000000000000, -0.0003830600000000 ] - [ 0.0000949200000000, 0.0000000000000000, -0.0005823900000000 ] - [ 0.0000069100000000, 0.0000000000000000, -0.0004177400000000 ] - [ 0.0000691900000000, 0.0000000000000000, -0.0000206800000000 ] - [ 0.0003275800000000, 0.0000000000000000, -0.0001612500000000 ] - [ 0.0001084500000000, 0.0000000000000000, -0.0001399800000000 ] - [ 0.0002965200000000, 0.0000000000000000, -0.0001837300000000 ] - [ -0.0007749800000000, 0.0000000000000000, 0.0015185300000000 ] - [ -0.0003464200000000, 0.0000000000000000, -0.0001609800000000 ] - [ -0.0007038000000000, 0.0000000000000000, -0.0004528000000000 ] - [ -0.0003301500000000, 0.0000000000000000, -0.0002637500000000 ] - [ -0.0011716000000000, 0.0000000000000000, 0.0002654000000000 ] - [ -0.0002934500000000, 0.0000000000000000, -0.0004313500000000 ] - [ -0.0006040400000000, 0.0000000000000000, -0.0002354600000000 ] - [ -0.0003153800000000, 0.0000000000000000, -0.0004578900000000 ] - [ -0.0000775000000000, 0.0003088900000000, 0.0004249000000000 ] - [ 0.0001858100000000, 0.0001264000000000, -0.0001651500000000 ] - [ -0.0000775000000000, -0.0003088900000000, 0.0004249000000000 ] - [ 0.0001858100000000, -0.0001264000000000, -0.0001651500000000 ] - [ -0.0003437100000000, -0.0009376000000000, 0.0017765700000000 ] - [ 0.0001337900000000, 0.0000187500000000, 0.0000396500000000 ] - [ -0.0003437100000000, 0.0009376000000000, 0.0017765700000000 ] - [ 0.0001337900000000, -0.0000187500000000, 0.0000396500000000 ] - [ -0.0003088800000000, -0.0013748500000000, 0.0003632400000000 ] - [ -0.0001213000000000, 0.0000168300000000, 0.0004234000000000 ] - [ -0.0003088800000000, 0.0013748500000000, 0.0003632400000000 ] - [ -0.0001213000000000, -0.0000168300000000, 0.0004234000000000 ] - [ -0.0004599700000000, -0.0002545600000000, 0.0003956600000000 ] - [ -0.0001689100000000, -0.0001070600000000, 0.0000817900000000 ] - [ -0.0004599700000000, 0.0002545600000000, 0.0003956600000000 ] - [ -0.0001689100000000, 0.0001070600000000, 0.0000817900000000 ] - [ -0.0003413800000000, -0.0043338900000000, 0.0000106200000000 ] - [ 0.0002333700000000, -0.0000353100000000, 0.0002574000000000 ] - [ -0.0003413800000000, 0.0043338900000000, 0.0000106200000000 ] - [ 0.0002333700000000, 0.0000353100000000, 0.0002574000000000 ] - [ 0.0001306200000000, 0.0000121800000000, 0.0005571900000000 ] - [ 0.0004617400000000, 0.0000233800000000, 0.0003586500000000 ] - [ 0.0001306200000000, -0.0000121800000000, 0.0005571900000000 ] - [ 0.0004617400000000, -0.0000233800000000, 0.0003586500000000 ] - [ 0.0013533600000000, 0.0000000000000000, 0.0001444500000000 ] - [ -0.0000713700000000, 0.0000000000000000, 0.0028189200000000 ] - [ 0.0005656200000000, 0.0000000000000000, -0.0002201300000000 ] - [ 0.0000347900000000, 0.0000000000000000, 0.0044812500000000 ] - [ -0.0007236000000000, 0.0000000000000000, -0.0013911500000000 ] - [ 0.0000922300000000, 0.0000000000000000, -0.0008923700000000 ] - [ -0.0010778600000000, 0.0000000000000000, -0.0012549500000000 ] - [ 0.0000637000000000, 0.0000000000000000, -0.0007055700000000 ] - [ -0.0965069100000000, 0.0000000000000000, 0.4825802600000000 ] - [ 0.0009976000000000, 0.0000000000000000, 0.0007055800000000 ] - [ -0.0023294600000000, 0.0000000000000000, 0.0022052800000000 ] - [ 0.0008851400000000, 0.0000000000000000, 0.0004902900000000 ] - [ 0.0004811300000000, 0.0000000000000000, -0.0004131100000000 ] - [ -0.0006458200000000, 0.0000000000000000, -0.0002632600000000 ] - [ 0.0004416900000000, 0.0000000000000000, -0.0003238700000000 ] - [ -0.0007258200000000, 0.0000000000000000, -0.0004528900000000 ] - [ 0.0092811900000000, 0.0000000000000000, -0.0046872500000000 ] - [ -0.0004542100000000, 0.0000000000000000, 0.0017057700000000 ] - [ 0.0012672000000000, 0.0000000000000000, -0.0001584400000000 ] - [ 0.0006833300000000, 0.0000000000000000, 0.0014586900000000 ] - [ 0.0009862300000000, 0.0000000000000000, -0.0015271500000000 ] - [ 0.0005586200000000, 0.0000000000000000, 0.0001720500000000 ] - [ 0.0009953500000000, 0.0000000000000000, -0.0006318000000000 ] - [ 0.0005573900000000, 0.0000000000000000, 0.0001974500000000 ] - [ 0.0008756600000000, -0.0003847200000000, -0.0009755200000000 ] - [ -0.0005355000000000, -0.0016484000000000, -0.0004051400000000 ] - [ 0.0008756600000000, 0.0003847200000000, -0.0009755200000000 ] - [ -0.0005355000000000, 0.0016484000000000, -0.0004051400000000 ] - [ -0.0053011900000000, 0.0059057500000000, -0.0041531300000000 ] - [ 0.0005918100000000, 0.0000771500000000, -0.0001137700000000 ] - [ -0.0053011900000000, -0.0059057500000000, -0.0041531300000000 ] - [ 0.0005918100000000, -0.0000771500000000, -0.0001137700000000 ] - [ -0.0007197700000000, -0.0055337300000000, -0.0067862500000000 ] - [ 0.0005570900000000, -0.0002031500000000, -0.0001932200000000 ] - [ -0.0007197700000000, 0.0055337300000000, -0.0067862500000000 ] - [ 0.0005570900000000, 0.0002031500000000, -0.0001932200000000 ] - [ 0.0006478800000000, 0.0002362500000000, -0.0007821700000000 ] - [ -0.0010017500000000, 0.0000216700000000, -0.0001457900000000 ] - [ 0.0006478800000000, -0.0002362500000000, -0.0007821700000000 ] - [ -0.0010017500000000, -0.0000216700000000, -0.0001457900000000 ] - [ 0.0027140700000000, 0.0048620800000000, 0.0039481000000000 ] - [ 0.0007929200000000, 0.0000477000000000, -0.0004497600000000 ] - [ 0.0027140700000000, -0.0048620800000000, 0.0039481000000000 ] - [ 0.0007929200000000, -0.0000477000000000, -0.0004497600000000 ] - [ -0.0000140500000000, 0.0000016200000000, -0.0012749700000000 ] - [ -0.0005307200000000, -0.0000535400000000, -0.0013128300000000 ] - [ -0.0000140500000000, -0.0000016200000000, -0.0012749700000000 ] - [ -0.0005307200000000, 0.0000535400000000, -0.0013128300000000 ]- atom: 81 displacement: [ 0.0099998610637186, 0.0000000000000000, -0.0000527134359120 ] forces: - [ -0.0068155000000000, 0.0000000000000000, -0.0013553800000000 ] - [ 0.0166351100000000, 0.0000000000000000, -0.0030265500000000 ] - [ -0.0049433300000000, 0.0000000000000000, 0.0003006000000000 ] - [ 0.0007534600000000, 0.0000000000000000, -0.0005723500000000 ] - [ 0.0005770400000000, 0.0000000000000000, -0.0000321500000000 ] - [ 0.0001345000000000, 0.0000000000000000, 0.0012562300000000 ] - [ 0.0005767300000000, 0.0000000000000000, -0.0001163000000000 ] - [ -0.0003831300000000, 0.0000000000000000, 0.0019281300000000 ] - [ 0.0138656100000000, -0.0007544000000000, 0.0015111700000000 ] - [ -0.0038030100000000, 0.0002495200000000, -0.0007629400000000 ] - [ 0.0138656100000000, 0.0007544000000000, 0.0015111700000000 ] - [ -0.0038030100000000, -0.0002495200000000, -0.0007629400000000 ] - [ -0.0007064200000000, 0.0002260800000000, 0.0034535200000000 ] - [ -0.0003174800000000, -0.0000280400000000, -0.0017770400000000 ] - [ -0.0007064200000000, -0.0002260800000000, 0.0034535200000000 ] - [ -0.0003174800000000, 0.0000280400000000, -0.0017770400000000 ] - [ -0.0005720900000000, 0.0000000000000000, 0.0002475600000000 ] - [ -0.0005516000000000, 0.0000000000000000, -0.0016404200000000 ] - [ -0.0003674700000000, 0.0000000000000000, 0.0002545600000000 ] - [ 0.0005335800000000, 0.0000000000000000, -0.0011592600000000 ] - [ 0.0003042900000000, 0.0000000000000000, -0.0005588400000000 ] - [ -0.0004606900000000, 0.0000000000000000, 0.0000481100000000 ] - [ 0.0001812100000000, 0.0000000000000000, -0.0005448300000000 ] - [ -0.0003217200000000, 0.0000000000000000, 0.0001926100000000 ] - [ 0.0024035300000000, 0.0000000000000000, -0.0000441800000000 ] - [ 0.0003280300000000, 0.0000000000000000, -0.0006061300000000 ] - [ -0.0000482000000000, 0.0000000000000000, -0.0001304000000000 ] - [ 0.0000179900000000, 0.0000000000000000, -0.0006562000000000 ] - [ 0.0006987300000000, 0.0000000000000000, 0.0005762100000000 ] - [ -0.0001986400000000, 0.0000000000000000, -0.0004577400000000 ] - [ 0.0008749400000000, 0.0000000000000000, 0.0000215200000000 ] - [ -0.0001845100000000, 0.0000000000000000, -0.0004547800000000 ] - [ 0.2789286500000000, 0.0000000000000000, 0.2223645700000000 ] - [ -0.0009648000000000, 0.0000000000000000, -0.0002661000000000 ] - [ 0.0007845600000000, 0.0000000000000000, -0.0006566500000000 ] - [ -0.0009363100000000, 0.0000000000000000, -0.0002963100000000 ] - [ -0.0005966000000000, 0.0000000000000000, -0.0001221600000000 ] - [ -0.0002182500000000, 0.0000000000000000, -0.0004413900000000 ] - [ -0.0005020000000000, 0.0000000000000000, -0.0002087800000000 ] - [ -0.0001730600000000, 0.0000000000000000, -0.0003604600000000 ] - [ 0.0027922600000000, 0.0014705500000000, -0.0002011700000000 ] - [ -0.0001516000000000, 0.0000109800000000, 0.0002193400000000 ] - [ 0.0027922600000000, -0.0014705500000000, -0.0002011700000000 ] - [ -0.0001516000000000, -0.0000109800000000, 0.0002193400000000 ] - [ -0.0000819400000000, -0.0001665100000000, 0.0004287400000000 ] - [ 0.0002235700000000, 0.0000275700000000, -0.0002916800000000 ] - [ -0.0000819400000000, 0.0001665100000000, 0.0004287400000000 ] - [ 0.0002235700000000, -0.0000275700000000, -0.0002916800000000 ] - [ -0.0003371600000000, -0.0004607800000000, -0.0008742100000000 ] - [ -0.0004686700000000, 0.0001120100000000, 0.0005488700000000 ] - [ -0.0003371600000000, 0.0004607800000000, -0.0008742100000000 ] - [ -0.0004686700000000, -0.0001120100000000, 0.0005488700000000 ] - [ -0.0003598200000000, -0.0000284200000000, 0.0004129400000000 ] - [ 0.0001804400000000, 0.0002347700000000, 0.0002518200000000 ] - [ -0.0003598200000000, 0.0000284200000000, 0.0004129400000000 ] - [ 0.0001804400000000, -0.0002347700000000, 0.0002518200000000 ] - [ -0.0001440400000000, -0.0003951000000000, 0.0005975600000000 ] - [ 0.0004198400000000, -0.0012041500000000, 0.0004240000000000 ] - [ -0.0001440400000000, 0.0003951000000000, 0.0005975600000000 ] - [ 0.0004198400000000, 0.0012041500000000, 0.0004240000000000 ] - [ 0.0008551300000000, 0.0000388000000000, 0.0003518100000000 ] - [ 0.0000010300000000, 0.0000213000000000, 0.0003635000000000 ] - [ 0.0008551300000000, -0.0000388000000000, 0.0003518100000000 ] - [ 0.0000010300000000, -0.0000213000000000, 0.0003635000000000 ] - [ 0.0007416500000000, 0.0000000000000000, -0.0001035000000000 ] - [ -0.0025264500000000, 0.0000000000000000, 0.0028346500000000 ] - [ 0.0005712000000000, 0.0000000000000000, -0.0001217200000000 ] - [ -0.0039506800000000, 0.0000000000000000, -0.0018784000000000 ] - [ 0.0004746700000000, 0.0000000000000000, 0.0018408500000000 ] - [ 0.0007587200000000, 0.0000000000000000, -0.0028081500000000 ] - [ 0.0004134900000000, 0.0000000000000000, 0.0019792900000000 ] - [ 0.0004706000000000, 0.0000000000000000, -0.0013107200000000 ] - [ 0.0053544200000000, 0.0000000000000000, -0.0070695600000000 ] - [ 0.0020490500000000, 0.0000000000000000, 0.0024391200000000 ] - [ 0.0005713200000000, 0.0000000000000000, -0.0003564900000000 ] - [ 0.0017300200000000, 0.0000000000000000, 0.0009677800000000 ] - [ -0.0006982500000000, 0.0000000000000000, -0.0007881900000000 ] - [ 0.0006869900000000, 0.0000000000000000, 0.0005087200000000 ] - [ -0.0008425600000000, 0.0000000000000000, -0.0008898500000000 ] - [ 0.0006188100000000, 0.0000000000000000, 0.0004689700000000 ] - [ -0.3511998400000000, 0.0000000000000000, -0.2157836200000000 ] - [ 0.0025076400000000, 0.0000000000000000, 0.0002371600000000 ] - [ -0.0033341500000000, 0.0000000000000000, 0.0021758900000000 ] - [ 0.0027724500000000, 0.0000000000000000, 0.0003184700000000 ] - [ 0.0010799900000000, 0.0000000000000000, -0.0008477700000000 ] - [ 0.0000381300000000, 0.0000000000000000, 0.0011760200000000 ] - [ 0.0010987800000000, 0.0000000000000000, -0.0005765300000000 ] - [ 0.0000232900000000, 0.0000000000000000, 0.0011151400000000 ] - [ 0.0010510800000000, -0.0058634200000000, -0.0046587400000000 ] - [ 0.0013488200000000, -0.0000535900000000, 0.0008089500000000 ] - [ 0.0010510800000000, 0.0058634200000000, -0.0046587400000000 ] - [ 0.0013488200000000, 0.0000535900000000, 0.0008089500000000 ] - [ 0.0001411700000000, 0.0001676300000000, -0.0018546800000000 ] - [ 0.0004647300000000, -0.0001000700000000, 0.0006613300000000 ] - [ 0.0001411700000000, -0.0001676300000000, -0.0018546800000000 ] - [ 0.0004647300000000, 0.0001000700000000, 0.0006613300000000 ] - [ 0.0076088100000000, 0.0084432200000000, 0.0004874000000000 ] - [ 0.0027928200000000, -0.0032434700000000, -0.0000561000000000 ] - [ 0.0076088100000000, -0.0084432200000000, 0.0004874000000000 ] - [ 0.0027928200000000, 0.0032434700000000, -0.0000561000000000 ] - [ -0.0000430900000000, 0.0000078700000000, -0.0007657700000000 ] - [ -0.0002277800000000, -0.0002727400000000, -0.0002842300000000 ] - [ -0.0000430900000000, -0.0000078700000000, -0.0007657700000000 ] - [ -0.0002277800000000, 0.0002727400000000, -0.0002842300000000 ] - [ 0.0016344900000000, 0.0002668900000000, -0.0012887600000000 ] - [ 0.0016844800000000, -0.0058493700000000, 0.0051423500000000 ] - [ 0.0016344900000000, -0.0002668900000000, -0.0012887600000000 ] - [ 0.0016844800000000, 0.0058493700000000, 0.0051423500000000 ] - [ -0.0012693300000000, -0.0000235400000000, 0.0000744600000000 ] - [ 0.0003942200000000, -0.0001701900000000, -0.0014275600000000 ] - [ -0.0012693300000000, 0.0000235400000000, 0.0000744600000000 ] - [ 0.0003942200000000, 0.0001701900000000, -0.0014275600000000 ]- atom: 81 displacement: [ -0.0099998610637186, 0.0000000000000000, 0.0000527134359120 ] forces: - [ 0.0068459100000000, 0.0000000000000000, 0.0013757300000000 ] - [ -0.0182139300000000, 0.0000000000000000, 0.0032708000000000 ] - [ 0.0050345800000000, 0.0000000000000000, -0.0002591800000000 ] - [ -0.0007503500000000, 0.0000000000000000, 0.0005944000000000 ] - [ -0.0005299700000000, 0.0000000000000000, 0.0000716700000000 ] - [ -0.0000769100000000, 0.0000000000000000, -0.0012467600000000 ] - [ -0.0005296100000000, 0.0000000000000000, 0.0001536200000000 ] - [ 0.0004326700000000, 0.0000000000000000, -0.0019121200000000 ] - [ -0.0139079900000000, 0.0007713100000000, -0.0015307500000000 ] - [ 0.0037811400000000, -0.0002509900000000, 0.0007457600000000 ] - [ -0.0139079900000000, -0.0007713100000000, -0.0015307500000000 ] - [ 0.0037811400000000, 0.0002509900000000, 0.0007457600000000 ] - [ 0.0006540200000000, -0.0002283500000000, -0.0034991500000000 ] - [ 0.0002685900000000, 0.0000322100000000, 0.0017472600000000 ] - [ 0.0006540200000000, 0.0002283500000000, -0.0034991500000000 ] - [ 0.0002685900000000, -0.0000322100000000, 0.0017472600000000 ] - [ 0.0002901500000000, 0.0000000000000000, -0.0003555500000000 ] - [ 0.0002575800000000, 0.0000000000000000, 0.0015412500000000 ] - [ 0.0000858500000000, 0.0000000000000000, -0.0003603500000000 ] - [ -0.0008245200000000, 0.0000000000000000, 0.0010621600000000 ] - [ -0.0005862800000000, 0.0000000000000000, 0.0004529100000000 ] - [ 0.0001808100000000, 0.0000000000000000, -0.0001564700000000 ] - [ -0.0004709100000000, 0.0000000000000000, 0.0004436000000000 ] - [ 0.0000417100000000, 0.0000000000000000, -0.0003028600000000 ] - [ -0.0020544500000000, 0.0000000000000000, -0.0006291200000000 ] - [ -0.0000254500000000, 0.0000000000000000, -0.0000376300000000 ] - [ 0.0003614100000000, 0.0000000000000000, -0.0005264000000000 ] - [ 0.0002937700000000, 0.0000000000000000, 0.0000022200000000 ] - [ -0.0003951900000000, 0.0000000000000000, -0.0012227200000000 ] - [ 0.0005093100000000, 0.0000000000000000, -0.0001919300000000 ] - [ -0.0005691300000000, 0.0000000000000000, -0.0006726000000000 ] - [ 0.0004954000000000, 0.0000000000000000, -0.0001993900000000 ] - [ -0.2680561000000000, 0.0000000000000000, -0.2079715600000000 ] - [ 0.0003020100000000, 0.0000000000000000, -0.0004223800000000 ] - [ -0.0014519900000000, 0.0000000000000000, -0.0000242800000000 ] - [ 0.0002757000000000, 0.0000000000000000, -0.0003879100000000 ] - [ -0.0000748000000000, 0.0000000000000000, -0.0005632400000000 ] - [ -0.0004567400000000, 0.0000000000000000, -0.0002468400000000 ] - [ -0.0001596500000000, 0.0000000000000000, -0.0004722300000000 ] - [ -0.0004975500000000, 0.0000000000000000, -0.0003235600000000 ] - [ -0.0025194800000000, -0.0014459000000000, 0.0003319500000000 ] - [ 0.0004368400000000, -0.0000109300000000, -0.0001152500000000 ] - [ -0.0025194800000000, 0.0014459000000000, 0.0003319500000000 ] - [ 0.0004368400000000, 0.0000109300000000, -0.0001152500000000 ] - [ 0.0003695800000000, 0.0001653100000000, -0.0003211800000000 ] - [ 0.0000559400000000, -0.0000273000000000, 0.0004015800000000 ] - [ 0.0003695800000000, -0.0001653100000000, -0.0003211800000000 ] - [ 0.0000559400000000, 0.0000273000000000, 0.0004015800000000 ] - [ 0.0000299800000000, 0.0004592200000000, 0.0015329700000000 ] - [ 0.0001631800000000, -0.0001164300000000, 0.0000975300000000 ] - [ 0.0000299800000000, -0.0004592200000000, 0.0015329700000000 ] - [ 0.0001631800000000, 0.0001164300000000, 0.0000975300000000 ] - [ 0.0000541100000000, 0.0000279900000000, 0.0002392900000000 ] - [ -0.0004919300000000, -0.0002313900000000, 0.0004013100000000 ] - [ 0.0000541100000000, -0.0000279900000000, 0.0002392900000000 ] - [ -0.0004919300000000, 0.0002313900000000, 0.0004013100000000 ] - [ 0.0008143300000000, 0.0003886800000000, 0.0000832500000000 ] - [ 0.0002410300000000, 0.0012170900000000, 0.0002520700000000 ] - [ 0.0008143300000000, -0.0003886800000000, 0.0000832500000000 ] - [ 0.0002410300000000, -0.0012170900000000, 0.0002520700000000 ] - [ -0.0001876300000000, -0.0000382400000000, 0.0003321200000000 ] - [ 0.0006738600000000, -0.0000214100000000, 0.0003222300000000 ] - [ -0.0001876300000000, 0.0000382400000000, 0.0003321200000000 ] - [ 0.0006738600000000, 0.0000214100000000, 0.0003222300000000 ] - [ -0.0010477400000000, 0.0000000000000000, 0.0001037800000000 ] - [ 0.0022672200000000, 0.0000000000000000, -0.0027627700000000 ] - [ -0.0008719800000000, 0.0000000000000000, 0.0001185000000000 ] - [ 0.0036785300000000, 0.0000000000000000, 0.0018765400000000 ] - [ -0.0007754500000000, 0.0000000000000000, -0.0018395000000000 ] - [ -0.0010565600000000, 0.0000000000000000, 0.0028521300000000 ] - [ -0.0007033700000000, 0.0000000000000000, -0.0019910800000000 ] - [ -0.0007671800000000, 0.0000000000000000, 0.0013264600000000 ] - [ -0.0051940500000000, 0.0000000000000000, 0.0074790600000000 ] - [ -0.0019749800000000, 0.0000000000000000, -0.0019472900000000 ] - [ -0.0005413900000000, 0.0000000000000000, 0.0008866300000000 ] - [ -0.0016527800000000, 0.0000000000000000, -0.0004264900000000 ] - [ 0.0007916900000000, 0.0000000000000000, 0.0013255900000000 ] - [ -0.0006021900000000, 0.0000000000000000, 0.0000282700000000 ] - [ 0.0009344400000000, 0.0000000000000000, 0.0014297100000000 ] - [ -0.0005348400000000, 0.0000000000000000, 0.0000740300000000 ] - [ 0.3420588400000000, 0.0000000000000000, 0.2015559300000000 ] - [ -0.0016371300000000, 0.0000000000000000, 0.0008080300000000 ] - [ 0.0042414700000000, 0.0000000000000000, -0.0011484200000000 ] - [ -0.0019115600000000, 0.0000000000000000, 0.0007208300000000 ] - [ -0.0001979500000000, 0.0000000000000000, 0.0018986700000000 ] - [ 0.0008550500000000, 0.0000000000000000, -0.0001351100000000 ] - [ -0.0002327500000000, 0.0000000000000000, 0.0016194000000000 ] - [ 0.0008639100000000, 0.0000000000000000, -0.0000782300000000 ] - [ -0.0007185700000000, 0.0059018700000000, 0.0046886600000000 ] - [ -0.0010569100000000, 0.0000564300000000, -0.0008116500000000 ] - [ -0.0007185700000000, -0.0059018700000000, 0.0046886600000000 ] - [ -0.0010569100000000, -0.0000564300000000, -0.0008116500000000 ] - [ 0.0001446600000000, -0.0001604300000000, 0.0018783300000000 ] - [ -0.0001634800000000, 0.0001023300000000, -0.0006735400000000 ] - [ 0.0001446600000000, 0.0001604300000000, 0.0018783300000000 ] - [ -0.0001634800000000, -0.0001023300000000, -0.0006735400000000 ] - [ -0.0076612900000000, -0.0083673600000000, -0.0010043600000000 ] - [ -0.0029061100000000, 0.0033050800000000, -0.0004799000000000 ] - [ -0.0076612900000000, 0.0083673600000000, -0.0010043600000000 ] - [ -0.0029061100000000, -0.0033050800000000, -0.0004799000000000 ] - [ -0.0000441000000000, -0.0000070100000000, 0.0002294600000000 ] - [ 0.0001470300000000, 0.0002688900000000, -0.0002501400000000 ] - [ -0.0000441000000000, 0.0000070100000000, 0.0002294600000000 ] - [ 0.0001470300000000, -0.0002688900000000, -0.0002501400000000 ] - [ -0.0025243500000000, -0.0002590100000000, 0.0002559500000000 ] - [ -0.0025982800000000, 0.0059642000000000, -0.0062585000000000 ] - [ -0.0025243500000000, 0.0002590100000000, 0.0002559500000000 ] - [ -0.0025982800000000, -0.0059642000000000, -0.0062585000000000 ] - [ 0.0003948700000000, 0.0000239200000000, -0.0011182500000000 ] - [ -0.0012853600000000, 0.0001713700000000, 0.0003939500000000 ] - [ 0.0003948700000000, -0.0000239200000000, -0.0011182500000000 ] - [ -0.0012853600000000, -0.0001713700000000, 0.0003939500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000287900000000, 0.0040688900000000, 0.0000201200000000 ] - [ -0.0000357700000000, 0.0098617800000000, -0.0000054300000000 ] - [ 0.0000217900000000, -0.0041479900000000, 0.0000145200000000 ] - [ 0.0000322600000000, -0.0061492600000000, 0.0000202800000000 ] - [ 0.0000253400000000, 0.0003465400000000, 0.0000162100000000 ] - [ 0.0000261700000000, 0.0011541300000000, 0.0000222300000000 ] - [ 0.0000239800000000, -0.0003411200000000, 0.0000149300000000 ] - [ 0.0000272500000000, -0.0011974400000000, 0.0000237600000000 ] - [ 0.0040620400000000, 0.0104211500000000, -0.0009442800000000 ] - [ 0.0000906800000000, -0.0000052100000000, -0.0000066100000000 ] - [ -0.0037942500000000, 0.0097301900000000, 0.0002910300000000 ] - [ -0.0001481400000000, -0.0000080500000000, -0.0000270500000000 ] - [ 0.0007248800000000, 0.0001900600000000, -0.0021635600000000 ] - [ -0.0002219700000000, 0.0000053300000000, -0.0002655300000000 ] - [ -0.0007823000000000, 0.0001836700000000, 0.0021393500000000 ] - [ 0.0001776100000000, 0.0000016800000000, 0.0002344300000000 ] - [ -0.0001411600000000, 0.0000335000000000, -0.0000529500000000 ] - [ -0.0001397700000000, 0.0005602200000000, -0.0000507900000000 ] - [ -0.0001422900000000, -0.0000369900000000, -0.0000529700000000 ] - [ -0.0001401800000000, -0.0003153800000000, -0.0000547500000000 ] - [ -0.0001414200000000, 0.0004760100000000, -0.0000529200000000 ] - [ -0.0001427500000000, -0.0001035400000000, -0.0000525000000000 ] - [ -0.0001430400000000, -0.0003546100000000, -0.0000531200000000 ] - [ -0.0001418900000000, 0.0002377500000000, -0.0000523600000000 ] - [ 0.0001446800000000, 0.0002419300000000, -0.0003262800000000 ] - [ 0.0001544700000000, 0.0001674900000000, -0.0003233500000000 ] - [ 0.0001511600000000, -0.0005242800000000, -0.0003266900000000 ] - [ 0.0001535700000000, -0.0002076000000000, -0.0003265500000000 ] - [ 0.0001532800000000, 0.0013850600000000, -0.0003163700000000 ] - [ 0.0001540800000000, 0.0000568300000000, -0.0003255400000000 ] - [ 0.0001553600000000, -0.0010952700000000, -0.0003257900000000 ] - [ 0.0001539300000000, -0.0000594900000000, -0.0003254900000000 ] - [ -0.0020455600000000, 0.0045552300000000, -0.0018481400000000 ] - [ -0.0003357200000000, 0.0000543600000000, -0.0003422300000000 ] - [ -0.0003396200000000, -0.0021362100000000, -0.0003441200000000 ] - [ -0.0003352900000000, -0.0000351900000000, -0.0003416100000000 ] - [ -0.0003355100000000, 0.0001029900000000, -0.0003421000000000 ] - [ -0.0003346800000000, 0.0000150100000000, -0.0003428800000000 ] - [ -0.0003338400000000, -0.0000944900000000, -0.0003402800000000 ] - [ -0.0003345200000000, -0.0000147500000000, -0.0003427000000000 ] - [ -0.0000673600000000, -0.0046492900000000, -0.0036259100000000 ] - [ 0.0002379900000000, -0.0000029500000000, 0.0001718000000000 ] - [ 0.0003863300000000, -0.0046688600000000, 0.0037011100000000 ] - [ 0.0000476300000000, -0.0000030200000000, -0.0000652000000000 ] - [ -0.0002055300000000, -0.0001194900000000, -0.0004682700000000 ] - [ 0.0001515300000000, 0.0000010400000000, 0.0001228100000000 ] - [ 0.0004879300000000, -0.0001196700000000, 0.0005676600000000 ] - [ 0.0001359100000000, 0.0000010000000000, -0.0000185600000000 ] - [ -0.0014784900000000, -0.0007657000000000, -0.0011692600000000 ] - [ -0.0000212100000000, -0.0000090100000000, 0.0003268000000000 ] - [ 0.0011622400000000, -0.0007677500000000, 0.0018206300000000 ] - [ -0.0002857800000000, -0.0000083100000000, 0.0003248400000000 ] - [ -0.0001680200000000, -0.0000002000000000, 0.0003136500000000 ] - [ -0.0001761400000000, -0.0000241600000000, 0.0004098100000000 ] - [ -0.0001404900000000, -0.0000003700000000, 0.0003350200000000 ] - [ -0.0001291300000000, -0.0000244300000000, 0.0002427200000000 ] - [ 0.0002491700000000, -0.0000174700000000, 0.0004714900000000 ] - [ 0.0003015100000000, 0.0009589300000000, 0.0001761900000000 ] - [ 0.0004199900000000, -0.0000204500000000, 0.0002126300000000 ] - [ 0.0003658900000000, 0.0009726900000000, 0.0005047900000000 ] - [ 0.0003857400000000, -0.0000433800000000, -0.0000015300000000 ] - [ 0.0003386900000000, -0.0000047500000000, 0.0003041800000000 ] - [ 0.0002851300000000, -0.0000448400000000, 0.0006857600000000 ] - [ 0.0003320500000000, -0.0000047400000000, 0.0003813500000000 ] - [ -0.0001498900000000, -0.0000695000000000, 0.0000002500000000 ] - [ -0.0001516400000000, -0.0038922400000000, -0.0000172400000000 ] - [ -0.0001491300000000, 0.0000771600000000, -0.0000002800000000 ] - [ -0.0001607000000000, 0.0050429300000000, -0.0000041300000000 ] - [ -0.0001519100000000, -0.0011910400000000, -0.0000006100000000 ] - [ -0.0001466100000000, -0.0006036300000000, -0.0000031500000000 ] - [ -0.0001483700000000, 0.0011907400000000, -0.0000019100000000 ] - [ -0.0001506400000000, 0.0008441000000000, -0.0000023500000000 ] - [ 0.0000313900000000, -0.0038922500000000, 0.0002928800000000 ] - [ 0.0000469600000000, -0.0006035500000000, 0.0002673900000000 ] - [ 0.0000509500000000, 0.0050435100000000, 0.0002749100000000 ] - [ 0.0000492800000000, 0.0008439200000000, 0.0002679400000000 ] - [ 0.0000469000000000, -0.0011912800000000, 0.0002643000000000 ] - [ 0.0000438700000000, -0.0000695300000000, 0.0002668100000000 ] - [ 0.0000451700000000, 0.0011910100000000, 0.0002672300000000 ] - [ 0.0000443900000000, 0.0000772000000000, 0.0002670500000000 ] - [ 0.0018504100000000, -0.0542243700000000, 0.0026370700000000 ] - [ 0.0004434200000000, -0.0000770600000000, 0.0005221800000000 ] - [ 0.0004334400000000, 0.0092539000000000, 0.0005229400000000 ] - [ 0.0004421300000000, 0.0000299300000000, 0.0005217200000000 ] - [ 0.0004431500000000, -0.0008569900000000, 0.0005200900000000 ] - [ 0.0004409700000000, -0.0000626400000000, 0.0005237100000000 ] - [ 0.0004383300000000, 0.0007457700000000, 0.0005171000000000 ] - [ 0.0004403800000000, 0.0000648600000000, 0.0005238200000000 ] - [ -0.0057547300000000, 0.0058638000000000, 0.0063594200000000 ] - [ 0.0005362400000000, 0.0000252300000000, -0.0000902200000000 ] - [ 0.0059894600000000, 0.0058710900000000, -0.0062990800000000 ] - [ -0.0002371700000000, 0.0000263200000000, 0.0000935300000000 ] - [ 0.0017888700000000, -0.0003670000000000, -0.0028580300000000 ] - [ 0.0000733600000000, -0.0000006900000000, -0.0000315200000000 ] - [ -0.0014682700000000, -0.0003594600000000, 0.0028264000000000 ] - [ 0.0002238300000000, -0.0000000200000000, 0.0000384600000000 ] - [ 0.0107259500000000, 0.0058686800000000, 0.0002754900000000 ] - [ -0.0001582800000000, -0.0003679100000000, -0.0003911600000000 ] - [ -0.0107296700000000, 0.0058642000000000, -0.0008063400000000 ] - [ 0.0000763000000000, -0.0003586800000000, -0.0001462400000000 ] - [ 0.0000594800000000, -0.0000006400000000, -0.0002078100000000 ] - [ -0.0000466500000000, 0.0000258700000000, -0.0002076200000000 ] - [ -0.0001463700000000, -0.0000000400000000, -0.0003232100000000 ] - [ -0.0000476300000000, 0.0000256600000000, -0.0003314800000000 ] - [ -0.0001773300000000, 0.0000738700000000, -0.0006523600000000 ] - [ -0.0063723800000000, 0.0011718800000000, -0.0035168800000000 ] - [ -0.0007004500000000, 0.0000772000000000, -0.0003948400000000 ] - [ 0.0054785800000000, 0.0011628100000000, 0.0024842000000000 ] - [ -0.0004621800000000, 0.0000197800000000, -0.0002396500000000 ] - [ -0.0006129000000000, 0.0000140800000000, -0.0006625700000000 ] - [ -0.0004197300000000, 0.0000210900000000, -0.0008044800000000 ] - [ -0.0002677600000000, 0.0000141800000000, -0.0003881300000000 ]- atom: 81 displacement: [ -0.0049544762035528, 0.0000000000000000, 0.0086863781605701 ] forces: - [ 0.0036729400000000, 0.0000000000000000, 0.0032379900000000 ] - [ -0.0030822900000000, 0.0000000000000000, 0.0120455700000000 ] - [ 0.0024083100000000, 0.0000000000000000, 0.0018263600000000 ] - [ 0.0007280300000000, 0.0000000000000000, 0.0060436100000000 ] - [ -0.0012093600000000, 0.0000000000000000, -0.0017584100000000 ] - [ 0.0010283200000000, 0.0000000000000000, -0.0041059700000000 ] - [ -0.0008719600000000, 0.0000000000000000, -0.0012223100000000 ] - [ 0.0008533700000000, 0.0000000000000000, -0.0037064700000000 ] - [ -0.0104160700000000, -0.0036601400000000, 0.0126737600000000 ] - [ 0.0021105600000000, -0.0001600300000000, 0.0006243500000000 ] - [ -0.0104160700000000, 0.0036601400000000, 0.0126737600000000 ] - [ 0.0021105600000000, 0.0001600300000000, 0.0006243500000000 ] - [ 0.0026814800000000, -0.0003415200000000, -0.0051757700000000 ] - [ -0.0011892900000000, -0.0002826000000000, -0.0001168000000000 ] - [ 0.0026814800000000, 0.0003415200000000, -0.0051757700000000 ] - [ -0.0011892900000000, 0.0002826000000000, -0.0001168000000000 ] - [ 0.0003413200000000, 0.0000000000000000, -0.0002741500000000 ] - [ -0.0011389600000000, 0.0000000000000000, 0.0002305300000000 ] - [ 0.0001761200000000, 0.0000000000000000, -0.0002865300000000 ] - [ -0.0005426300000000, 0.0000000000000000, 0.0007915100000000 ] - [ -0.0006948600000000, 0.0000000000000000, -0.0005626800000000 ] - [ 0.0000254100000000, 0.0000000000000000, -0.0002540800000000 ] - [ -0.0004265700000000, 0.0000000000000000, 0.0001558400000000 ] - [ -0.0000293400000000, 0.0000000000000000, -0.0003364800000000 ] - [ -0.0017402000000000, 0.0000000000000000, -0.0008444600000000 ] - [ -0.0003620900000000, 0.0000000000000000, -0.0003432600000000 ] - [ 0.0006477600000000, 0.0000000000000000, -0.0007709000000000 ] - [ -0.0001116200000000, 0.0000000000000000, -0.0003751000000000 ] - [ 0.0005403200000000, 0.0000000000000000, -0.0030317800000000 ] - [ 0.0003606400000000, 0.0000000000000000, -0.0002401300000000 ] - [ -0.0007170300000000, 0.0000000000000000, -0.0008307800000000 ] - [ 0.0003863800000000, 0.0000000000000000, -0.0002513800000000 ] - [ 0.0529128200000000, 0.0000000000000000, 0.0587524200000000 ] - [ 0.0000713700000000, 0.0000000000000000, -0.0003506700000000 ] - [ -0.0012039000000000, 0.0000000000000000, 0.0000482800000000 ] - [ 0.0000766400000000, 0.0000000000000000, -0.0003360600000000 ] - [ 0.0000668800000000, 0.0000000000000000, -0.0006886200000000 ] - [ -0.0006756600000000, 0.0000000000000000, -0.0004713600000000 ] - [ -0.0000114900000000, 0.0000000000000000, -0.0005557500000000 ] - [ -0.0006320800000000, 0.0000000000000000, -0.0004536600000000 ] - [ -0.0019264900000000, -0.0057662200000000, -0.0000829500000000 ] - [ 0.0003611300000000, 0.0000121500000000, -0.0000136500000000 ] - [ -0.0019264900000000, 0.0057662200000000, -0.0000829500000000 ] - [ 0.0003611300000000, -0.0000121500000000, -0.0000136500000000 ] - [ 0.0004938200000000, 0.0001289400000000, -0.0003675300000000 ] - [ -0.0000270600000000, -0.0000150900000000, 0.0001164000000000 ] - [ 0.0004938200000000, -0.0001289400000000, -0.0003675300000000 ] - [ -0.0000270600000000, 0.0000150900000000, 0.0001164000000000 ] - [ -0.0012078400000000, -0.0004659800000000, 0.0002564000000000 ] - [ 0.0003277300000000, 0.0000130500000000, 0.0002496400000000 ] - [ -0.0012078400000000, 0.0004659800000000, 0.0002564000000000 ] - [ 0.0003277300000000, -0.0000130500000000, 0.0002496400000000 ] - [ 0.0000670800000000, 0.0000462900000000, 0.0002434400000000 ] - [ -0.0007023900000000, 0.0000787900000000, 0.0000291800000000 ] - [ 0.0000670800000000, -0.0000462900000000, 0.0002434400000000 ] - [ -0.0007023900000000, -0.0000787900000000, 0.0000291800000000 ] - [ 0.0010323300000000, 0.0002819200000000, 0.0001937100000000 ] - [ 0.0002945000000000, -0.0001692100000000, 0.0001060500000000 ] - [ 0.0010323300000000, -0.0002819200000000, 0.0001937100000000 ] - [ 0.0002945000000000, 0.0001692100000000, 0.0001060500000000 ] - [ -0.0000952800000000, -0.0002909400000000, 0.0000352300000000 ] - [ 0.0005725600000000, -0.0000042400000000, 0.0003023900000000 ] - [ -0.0000952800000000, 0.0002909400000000, 0.0000352300000000 ] - [ 0.0005725600000000, 0.0000042400000000, 0.0003023900000000 ] - [ -0.0007976700000000, 0.0000000000000000, 0.0003771500000000 ] - [ 0.0023356000000000, 0.0000000000000000, 0.0075203000000000 ] - [ -0.0006510700000000, 0.0000000000000000, 0.0003815500000000 ] - [ 0.0038217200000000, 0.0000000000000000, 0.0029055700000000 ] - [ 0.0007153000000000, 0.0000000000000000, -0.0003581900000000 ] - [ -0.0016360100000000, 0.0000000000000000, 0.0014564900000000 ] - [ 0.0000136000000000, 0.0000000000000000, -0.0009300100000000 ] - [ -0.0017063600000000, 0.0000000000000000, 0.0010611600000000 ] - [ -0.0076230900000000, 0.0000000000000000, 0.0061368100000000 ] - [ -0.0004775500000000, 0.0000000000000000, -0.0017415000000000 ] - [ -0.0044784600000000, 0.0000000000000000, -0.0011795500000000 ] - [ -0.0000948700000000, 0.0000000000000000, -0.0006122100000000 ] - [ -0.0000785300000000, 0.0000000000000000, 0.0025512000000000 ] - [ 0.0000491600000000, 0.0000000000000000, 0.0006815900000000 ] - [ 0.0007714400000000, 0.0000000000000000, 0.0021564600000000 ] - [ -0.0000298000000000, 0.0000000000000000, 0.0006097100000000 ] - [ -0.0086819100000000, 0.0000000000000000, -0.1051472400000000 ] - [ -0.0008314100000000, 0.0000000000000000, 0.0004763000000000 ] - [ 0.0037467000000000, 0.0000000000000000, -0.0041482400000000 ] - [ -0.0008935700000000, 0.0000000000000000, 0.0004199600000000 ] - [ -0.0010568200000000, 0.0000000000000000, 0.0024977900000000 ] - [ 0.0012185000000000, 0.0000000000000000, 0.0005825800000000 ] - [ -0.0008378400000000, 0.0000000000000000, 0.0022363900000000 ] - [ 0.0011714500000000, 0.0000000000000000, 0.0005616400000000 ] - [ -0.0061921100000000, 0.0108003800000000, 0.0052088000000000 ] - [ -0.0003279900000000, 0.0000007100000000, -0.0004891700000000 ] - [ -0.0061921100000000, -0.0108003800000000, 0.0052088000000000 ] - [ -0.0003279900000000, -0.0000007100000000, -0.0004891700000000 ] - [ -0.0005298800000000, -0.0001158000000000, 0.0028968100000000 ] - [ 0.0002767100000000, 0.0001024900000000, 0.0000760300000000 ] - [ -0.0005298800000000, 0.0001158000000000, 0.0028968100000000 ] - [ 0.0002767100000000, -0.0001024900000000, 0.0000760300000000 ] - [ -0.0013954000000000, -0.0025199300000000, -0.0036425000000000 ] - [ -0.0022039600000000, 0.0016247200000000, -0.0008691600000000 ] - [ -0.0013954000000000, 0.0025199300000000, -0.0036425000000000 ] - [ -0.0022039600000000, -0.0016247200000000, -0.0008691600000000 ] - [ -0.0001663300000000, 0.0000690200000000, 0.0006617300000000 ] - [ 0.0006220700000000, -0.0001171400000000, 0.0008576300000000 ] - [ -0.0001663300000000, -0.0000690200000000, 0.0006617300000000 ] - [ 0.0006220700000000, 0.0001171400000000, 0.0008576300000000 ] - [ -0.0021457200000000, -0.0002389100000000, -0.0006365900000000 ] - [ 0.0034328600000000, 0.0003428700000000, -0.0035276200000000 ] - [ -0.0021457200000000, 0.0002389100000000, -0.0006365900000000 ] - [ 0.0034328600000000, -0.0003428700000000, -0.0035276200000000 ] - [ 0.0004924600000000, 0.0002570600000000, -0.0002677200000000 ] - [ -0.0016470700000000, -0.0000342900000000, 0.0008694800000000 ] - [ 0.0004924600000000, -0.0002570600000000, -0.0002677200000000 ] - [ -0.0016470700000000, 0.0000342900000000, 0.0008694800000000 ]- atom: 81 displacement: [ 0.0049544762035528, 0.0000000000000000, -0.0086863781605701 ] forces: - [ -0.0036023100000000, 0.0000000000000000, -0.0032210700000000 ] - [ 0.0026919500000000, 0.0000000000000000, -0.0120461100000000 ] - [ -0.0023326300000000, 0.0000000000000000, -0.0018067300000000 ] - [ -0.0006859700000000, 0.0000000000000000, -0.0059905500000000 ] - [ 0.0012467300000000, 0.0000000000000000, 0.0017791500000000 ] - [ -0.0009721800000000, 0.0000000000000000, 0.0041370700000000 ] - [ 0.0009154300000000, 0.0000000000000000, 0.0012494700000000 ] - [ -0.0008022800000000, 0.0000000000000000, 0.0037446400000000 ] - [ 0.0105917500000000, 0.0043436900000000, -0.0132233100000000 ] - [ -0.0021584400000000, 0.0001643400000000, -0.0006627100000000 ] - [ 0.0105917500000000, -0.0043436900000000, -0.0132233100000000 ] - [ -0.0021584400000000, -0.0001643400000000, -0.0006627100000000 ] - [ -0.0027161500000000, 0.0003402200000000, 0.0051336000000000 ] - [ 0.0011396800000000, 0.0002869900000000, 0.0000944500000000 ] - [ -0.0027161500000000, -0.0003402200000000, 0.0051336000000000 ] - [ 0.0011396800000000, -0.0002869900000000, 0.0000944500000000 ] - [ -0.0006244600000000, 0.0000000000000000, 0.0001664300000000 ] - [ 0.0008474200000000, 0.0000000000000000, -0.0003355000000000 ] - [ -0.0004608300000000, 0.0000000000000000, 0.0001806300000000 ] - [ 0.0002572300000000, 0.0000000000000000, -0.0009000900000000 ] - [ 0.0004062300000000, 0.0000000000000000, 0.0004543700000000 ] - [ -0.0003100600000000, 0.0000000000000000, 0.0001503400000000 ] - [ 0.0001352400000000, 0.0000000000000000, -0.0002554300000000 ] - [ -0.0002550500000000, 0.0000000000000000, 0.0002318400000000 ] - [ 0.0020837500000000, 0.0000000000000000, 0.0001802100000000 ] - [ 0.0006659300000000, 0.0000000000000000, -0.0002999600000000 ] - [ -0.0003425100000000, 0.0000000000000000, 0.0001175400000000 ] - [ 0.0004203500000000, 0.0000000000000000, -0.0002799200000000 ] - [ -0.0002173700000000, 0.0000000000000000, 0.0023405000000000 ] - [ -0.0000516300000000, 0.0000000000000000, -0.0004078500000000 ] - [ 0.0010208700000000, 0.0000000000000000, 0.0001774900000000 ] - [ -0.0000764900000000, 0.0000000000000000, -0.0004014300000000 ] - [ -0.0551261500000000, 0.0000000000000000, -0.0628897100000000 ] - [ -0.0007422000000000, 0.0000000000000000, -0.0003340700000000 ] - [ 0.0005302600000000, 0.0000000000000000, -0.0007303700000000 ] - [ -0.0007446000000000, 0.0000000000000000, -0.0003461500000000 ] - [ -0.0007395400000000, 0.0000000000000000, 0.0000014900000000 ] - [ 0.0000035300000000, 0.0000000000000000, -0.0002165100000000 ] - [ -0.0006536000000000, 0.0000000000000000, -0.0001256100000000 ] - [ -0.0000347100000000, 0.0000000000000000, -0.0002289100000000 ] - [ 0.0021870100000000, 0.0057583000000000, 0.0002405300000000 ] - [ -0.0000781700000000, -0.0000119400000000, 0.0001195300000000 ] - [ 0.0021870100000000, -0.0057583000000000, 0.0002405300000000 ] - [ -0.0000781700000000, 0.0000119400000000, 0.0001195300000000 ] - [ -0.0002071500000000, -0.0001295000000000, 0.0004755100000000 ] - [ 0.0003079100000000, 0.0000157300000000, -0.0000090400000000 ] - [ -0.0002071500000000, 0.0001295000000000, 0.0004755100000000 ] - [ 0.0003079100000000, -0.0000157300000000, -0.0000090400000000 ] - [ 0.0009042200000000, 0.0004700300000000, 0.0004119100000000 ] - [ -0.0006333800000000, -0.0000120800000000, 0.0004047900000000 ] - [ 0.0009042200000000, -0.0004700300000000, 0.0004119100000000 ] - [ -0.0006333800000000, 0.0000120800000000, 0.0004047900000000 ] - [ -0.0003751700000000, -0.0000460200000000, 0.0004090100000000 ] - [ 0.0003947300000000, -0.0000759700000000, 0.0006245800000000 ] - [ -0.0003751700000000, 0.0000460200000000, 0.0004090100000000 ] - [ 0.0003947300000000, 0.0000759700000000, 0.0006245800000000 ] - [ -0.0003653200000000, -0.0002851800000000, 0.0004875600000000 ] - [ 0.0003705500000000, 0.0001716100000000, 0.0005786900000000 ] - [ -0.0003653200000000, 0.0002851800000000, 0.0004875600000000 ] - [ 0.0003705500000000, -0.0001716100000000, 0.0005786900000000 ] - [ 0.0007620700000000, 0.0002876000000000, 0.0006476700000000 ] - [ 0.0001012200000000, 0.0000046300000000, 0.0003858000000000 ] - [ 0.0007620700000000, -0.0002876000000000, 0.0006476700000000 ] - [ 0.0001012200000000, -0.0000046300000000, 0.0003858000000000 ] - [ 0.0004971600000000, 0.0000000000000000, -0.0003689700000000 ] - [ -0.0026471100000000, 0.0000000000000000, -0.0075627200000000 ] - [ 0.0003564200000000, 0.0000000000000000, -0.0003772200000000 ] - [ -0.0041407800000000, 0.0000000000000000, -0.0029300000000000 ] - [ -0.0010153500000000, 0.0000000000000000, 0.0003530300000000 ] - [ 0.0013318400000000, 0.0000000000000000, -0.0014605700000000 ] - [ -0.0003022700000000, 0.0000000000000000, 0.0009137000000000 ] - [ 0.0013981200000000, 0.0000000000000000, -0.0010593400000000 ] - [ 0.0078485200000000, 0.0000000000000000, -0.0056932800000000 ] - [ 0.0005630500000000, 0.0000000000000000, 0.0022555000000000 ] - [ 0.0045923600000000, 0.0000000000000000, 0.0017436700000000 ] - [ 0.0001773900000000, 0.0000000000000000, 0.0011554400000000 ] - [ 0.0001576800000000, 0.0000000000000000, -0.0019945600000000 ] - [ 0.0000348300000000, 0.0000000000000000, -0.0001494000000000 ] - [ -0.0006799100000000, 0.0000000000000000, -0.0016123700000000 ] - [ 0.0001125500000000, 0.0000000000000000, -0.0000701900000000 ] - [ 0.0112447200000000, 0.0000000000000000, 0.1106047300000000 ] - [ 0.0017120800000000, 0.0000000000000000, 0.0005683400000000 ] - [ -0.0028479900000000, 0.0000000000000000, 0.0051957000000000 ] - [ 0.0017688400000000, 0.0000000000000000, 0.0006215800000000 ] - [ 0.0019378200000000, 0.0000000000000000, -0.0014499400000000 ] - [ -0.0003273400000000, 0.0000000000000000, 0.0004603900000000 ] - [ 0.0017073800000000, 0.0000000000000000, -0.0011962200000000 ] - [ -0.0002893500000000, 0.0000000000000000, 0.0004753800000000 ] - [ 0.0064072500000000, -0.0106523000000000, -0.0051744400000000 ] - [ 0.0006210300000000, 0.0000013200000000, 0.0004830300000000 ] - [ 0.0064072500000000, 0.0106523000000000, -0.0051744400000000 ] - [ 0.0006210300000000, -0.0000013200000000, 0.0004830300000000 ] - [ 0.0008159800000000, 0.0001175400000000, -0.0028876200000000 ] - [ 0.0000259900000000, -0.0001016200000000, -0.0000763400000000 ] - [ 0.0008159800000000, -0.0001175400000000, -0.0028876200000000 ] - [ 0.0000259900000000, 0.0001016200000000, -0.0000763400000000 ] - [ 0.0012495900000000, 0.0024852100000000, 0.0031194500000000 ] - [ 0.0021174200000000, -0.0016387100000000, 0.0003330100000000 ] - [ 0.0012495900000000, -0.0024852100000000, 0.0031194500000000 ] - [ 0.0021174200000000, 0.0016387100000000, 0.0003330100000000 ] - [ 0.0000814800000000, -0.0000669500000000, -0.0011949400000000 ] - [ -0.0007080700000000, 0.0001145400000000, -0.0013983200000000 ] - [ 0.0000814800000000, 0.0000669500000000, -0.0011949400000000 ] - [ -0.0007080700000000, -0.0001145400000000, -0.0013983200000000 ] - [ 0.0012658800000000, 0.0002439000000000, -0.0003909900000000 ] - [ -0.0043142200000000, -0.0003158500000000, 0.0024953600000000 ] - [ 0.0012658800000000, -0.0002439000000000, -0.0003909900000000 ] - [ -0.0043142200000000, 0.0003158500000000, 0.0024953600000000 ] - [ -0.0013653000000000, -0.0002537400000000, -0.0007734500000000 ] - [ 0.0007570900000000, 0.0000336500000000, -0.0019122600000000 ] - [ -0.0013653000000000, 0.0002537400000000, -0.0007734500000000 ] - [ 0.0007570900000000, -0.0000336500000000, -0.0019122600000000 ]